iterations/neb3_max1_image04_iter2_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.10.02 10:11:28
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.667 0.667 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78
19 2.78
2 0.417 0.917 1.000- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.78 21 2.78
19 2.78
3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 14 2.77 7 2.77 25 2.78 26 2.78
19 2.78
4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 9 2.77 6 2.77 3 2.77 32 2.78 23 2.78
26 2.78
5 0.917 0.417 1.000- 7 2.77 8 2.77 16 2.77 1 2.77 6 2.77 10 2.77 18 2.77 24 2.78
20 2.78
6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.78 32 2.78
24 2.78
7 0.667 0.417 1.000- 14 2.77 5 2.77 6 2.77 13 2.77 3 2.77 1 2.77 25 2.78 18 2.78
29 2.78
8 0.167 0.167 1.000- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.78 24 2.78
22 2.78
9 0.917 0.917 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78
28 2.78
10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 28 2.78 17 2.78
20 2.78
11 0.667 0.917 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.78 21 2.78
17 2.78
12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.78 28 2.78
27 2.78
13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.78 29 2.78
31 2.78
14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78
27 2.78
15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.77 21 2.78
22 2.78
16 0.167 0.417 1.000- 8 2.77 5 2.77 12 2.77 10 2.77 15 2.77 14 2.77 27 2.78 22 2.78
20 2.78
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.77 10 2.78 1 2.78 11 2.78
18 0.750 0.500 0.078- 41 2.77 44 2.77 36 2.77 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77
20 2.77 5 2.77 1 2.78 7 2.78
19 0.500 0.750 0.078- 45 2.76 38 2.77 25 2.77 26 2.77 17 2.77 18 2.77 21 2.77 23 2.77
41 2.77 3 2.78 1 2.78 2 2.78
20 0.000 0.500 0.078- 36 2.77 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 16 2.78
5 2.78 10 2.78 34 2.78 35 2.79
21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 2 2.78 15 2.78 11 2.78
22 0.250 0.250 0.078- 20 2.77 24 2.77 39 2.77 27 2.77 31 2.77 33 2.77 23 2.77 21 2.77
16 2.78 8 2.78 15 2.78 35 2.78
23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77
32 2.77 2 2.78 8 2.78 4 2.78
24 0.000 0.250 0.078- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 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 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77
27 2.77 14 2.78 3 2.78 7 2.78
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.77 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77
27 2.77 3 2.78 12 2.78 4 2.78
27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 16 2.78
14 2.78 12 2.78 34 2.78 33 2.78
28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77
10 2.78 12 2.78 9 2.78 34 2.79
29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 25 2.77 24 2.77 31 2.77
48 2.77 6 2.78 13 2.78 7 2.78
30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77
28 2.77 9 2.78 13 2.78 11 2.78
31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77
15 2.77 14 2.78 13 2.78 33 2.78
32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77
28 2.77 6 2.78 9 2.78 4 2.78
33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 49 2.77 27 2.78 43 2.78 37 2.78
31 2.78 42 2.79 50 2.80 51 2.83
34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 43 2.77 27 2.78 40 2.78 20 2.78 47 2.78
28 2.79 53 2.79 55 2.79 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 44 2.78 46 2.78 22 2.78 20 2.79
58 2.79 57 2.79 24 2.80 51 2.82
36 0.834 0.583 0.156- 20 2.77 18 2.77 38 2.77 17 2.77 41 2.77 44 2.77 35 2.77 34 2.77
40 2.77 55 2.80 58 2.80 64 2.80
37 0.584 0.083 0.155- 30 2.76 21 2.76 31 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.77 36 2.77 21 2.77 39 2.77 40 2.77 37 2.77 41 2.78
45 2.78 61 2.80 56 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 23 2.76 45 2.77 38 2.77 22 2.77 33 2.77 46 2.77 35 2.78
37 2.78 50 2.79 57 2.79 61 2.81
40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.81 54 2.81
41 0.584 0.583 0.156- 18 2.77 25 2.77 43 2.77 36 2.77 42 2.77 19 2.77 44 2.77 45 2.77
38 2.78 64 2.80 60 2.81 62 2.81
42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 47 2.77 34 2.77 49 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.834 0.333 0.155- 24 2.76 29 2.76 46 2.77 18 2.77 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.334 0.833 0.156- 19 2.76 43 2.77 26 2.77 39 2.77 23 2.77 47 2.77 41 2.77 46 2.77
38 2.78 63 2.80 61 2.80 62 2.82
46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.81 63 2.81
47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.79 54 2.81 63 2.81
48 0.834 0.083 0.156- 42 2.76 47 2.77 37 2.77 32 2.77 46 2.77 40 2.77 30 2.77 44 2.77
29 2.77 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 42 2.77 62 2.77 33 2.77 43 2.78 50 2.80
53 2.80 51 2.80
50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.82 33 2.83 34 2.84
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.79 49 2.80
51 2.80
54 0.918 0.916 0.235- 53 2.76 55 2.77 52 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81
40 2.81
55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 51 2.80 36 2.80
40 2.80
56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 39 2.79 35 2.79
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 51 2.79 44 2.79 57 2.80
36 2.80
59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81
42 2.82
61 0.418 0.915 0.235- 62 2.76 64 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82
43 2.82
63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.475 0.353 0.331- 69 0.98 66 1.55 67 2.18
66 0.396 0.509 0.318- 69 0.98 65 1.55 67 2.17 49 2.64
67 0.252 0.431 0.323- 70 1.01 68 1.60 66 2.17 65 2.18 51 2.71
68 0.086 0.511 0.321- 70 0.98 67 1.60 51 2.63
69 0.391 0.441 0.338- 65 0.98 66 0.98
70 0.169 0.422 0.314- 68 0.98 67 1.01
71 0.532 0.465 0.404-
72 0.284 0.594 0.430-
73 0.398 0.475 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 : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666651160 0.666674670 0.999919690
0.416664520 0.916660970 0.999918660
0.416664530 0.666674910 0.999920110
0.166658540 0.916671260 0.999906010
0.916654790 0.416661690 0.999923760
0.916643720 0.166658630 0.999906460
0.666662830 0.416662980 0.999907170
0.166653610 0.166665700 0.999922530
0.916645930 0.916694540 0.999908950
0.916648180 0.666684810 0.999922600
0.666660790 0.916671790 0.999908370
0.166656400 0.666682640 0.999922380
0.666686790 0.166657000 0.999906880
0.416674760 0.416664820 0.999922120
0.416675880 0.166657900 0.999922880
0.166658680 0.416668300 0.999915400
0.750003660 0.749963560 0.077965710
0.750005550 0.500005110 0.077962930
0.500003100 0.749983800 0.077984510
0.000071750 0.499941390 0.078015670
0.499979530 0.999986350 0.077963820
0.249943560 0.250052770 0.078008150
0.250015470 0.999995970 0.077958710
0.000061540 0.250046500 0.077990280
0.499993930 0.500012530 0.077957700
0.250012250 0.749992090 0.077960380
0.249958050 0.499954910 0.077996550
0.000038340 0.749902880 0.077973780
0.750035580 0.249960530 0.077961380
0.750004460 0.000009780 0.077961340
0.499914110 0.250021950 0.077971830
0.999984070 0.000015160 0.077955610
0.332578700 0.333071800 0.156125530
0.084165840 0.582046520 0.156326760
0.084434660 0.333469810 0.156622300
0.833588740 0.582901410 0.155704960
0.584078270 0.082934460 0.155474500
0.583995870 0.832784960 0.155621620
0.333928320 0.082367510 0.155618850
0.834014190 0.832898690 0.155442100
0.583870430 0.582525120 0.155739700
0.584520690 0.332144160 0.155258500
0.333782240 0.583259450 0.155487910
0.834164190 0.332553510 0.155468090
0.333661180 0.832764810 0.155669050
0.083469510 0.083032940 0.155449890
0.083259070 0.833198350 0.155362520
0.833852300 0.082743830 0.155835350
0.419952540 0.415132910 0.233402890
0.419670770 0.163000580 0.234524830
0.167814690 0.414676750 0.236988690
0.668159080 0.165054160 0.235225200
0.167659650 0.667479850 0.234453810
0.917539960 0.915589140 0.234990290
0.915775400 0.667074950 0.234749150
0.667907240 0.915238770 0.234895200
0.167920940 0.163119310 0.234620250
0.915519810 0.415635670 0.234758870
0.917535940 0.165323120 0.234977840
0.667990090 0.415342730 0.235056260
0.418025720 0.914679940 0.234935680
0.417919190 0.665616920 0.235349540
0.167665160 0.915285950 0.234870500
0.667189950 0.665597270 0.235022670
0.475035790 0.352832660 0.330651350
0.396379460 0.509458080 0.318419190
0.251938950 0.431321280 0.323219730
0.085992710 0.511331150 0.320821700
0.390938090 0.440717200 0.338350720
0.169125550 0.422169860 0.313814450
0.531868230 0.464990840 0.403924250
0.284301670 0.593691090 0.430325410
0.398387380 0.474704020 0.409982930
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66665116 0.66667467 0.99991969
0.41666452 0.91666097 0.99991866
0.41666453 0.66667491 0.99992011
0.16665854 0.91667126 0.99990601
0.91665479 0.41666169 0.99992376
0.91664372 0.16665863 0.99990646
0.66666283 0.41666298 0.99990717
0.16665361 0.16666570 0.99992253
0.91664593 0.91669454 0.99990895
0.91664818 0.66668481 0.99992260
0.66666079 0.91667179 0.99990837
0.16665640 0.66668264 0.99992238
0.66668679 0.16665700 0.99990688
0.41667476 0.41666482 0.99992212
0.41667588 0.16665790 0.99992288
0.16665868 0.41666830 0.99991540
0.75000366 0.74996356 0.07796571
0.75000555 0.50000511 0.07796293
0.50000310 0.74998380 0.07798451
0.00007175 0.49994139 0.07801567
0.49997953 0.99998635 0.07796382
0.24994356 0.25005277 0.07800815
0.25001547 0.99999597 0.07795871
0.00006154 0.25004650 0.07799028
0.49999393 0.50001253 0.07795770
0.25001225 0.74999209 0.07796038
0.24995805 0.49995491 0.07799655
0.00003834 0.74990288 0.07797378
0.75003558 0.24996053 0.07796138
0.75000446 0.00000978 0.07796134
0.49991411 0.25002195 0.07797183
0.99998407 0.00001516 0.07795561
0.33257870 0.33307180 0.15612553
0.08416584 0.58204652 0.15632676
0.08443466 0.33346981 0.15662230
0.83358874 0.58290141 0.15570496
0.58407827 0.08293446 0.15547450
0.58399587 0.83278496 0.15562162
0.33392832 0.08236751 0.15561885
0.83401419 0.83289869 0.15544210
0.58387043 0.58252512 0.15573970
0.58452069 0.33214416 0.15525850
0.33378224 0.58325945 0.15548791
0.83416419 0.33255351 0.15546809
0.33366118 0.83276481 0.15566905
0.08346951 0.08303294 0.15544989
0.08325907 0.83319835 0.15536252
0.83385230 0.08274383 0.15583535
0.41995254 0.41513291 0.23340289
0.41967077 0.16300058 0.23452483
0.16781469 0.41467675 0.23698869
0.66815908 0.16505416 0.23522520
0.16765965 0.66747985 0.23445381
0.91753996 0.91558914 0.23499029
0.91577540 0.66707495 0.23474915
0.66790724 0.91523877 0.23489520
0.16792094 0.16311931 0.23462025
0.91551981 0.41563567 0.23475887
0.91753594 0.16532312 0.23497784
0.66799009 0.41534273 0.23505626
0.41802572 0.91467994 0.23493568
0.41791919 0.66561692 0.23534954
0.16766516 0.91528595 0.23487050
0.66718995 0.66559727 0.23502267
0.47503579 0.35283266 0.33065135
0.39637946 0.50945808 0.31841919
0.25193895 0.43132128 0.32321973
0.08599271 0.51133115 0.32082170
0.39093809 0.44071720 0.33835072
0.16912555 0.42216986 0.31381445
0.53186823 0.46499084 0.40392425
0.28430167 0.59369109 0.43032541
0.39838738 0.47470402 0.40998293
position of ions in cartesian coordinates (Angst):
11.08677243 6.40110154 29.05007681
9.70098211 8.80135426 29.05004689
8.31519700 6.40110384 29.05008901
6.92924785 8.80145306 29.04967937
12.47260322 4.00059265 29.05019505
11.08660103 1.60017901 29.04969245
9.70097452 4.00060504 29.04971307
2.77157488 1.60024689 29.05015932
15.24441209 8.80167658 29.04976479
13.85852060 6.40119890 29.05016135
12.47272573 8.80145815 29.04974794
5.54342471 6.40117806 29.05015496
8.31534451 1.60016336 29.04970465
6.92939198 4.00062270 29.05014741
5.54350354 1.60017200 29.05016949
4.15750800 4.00065612 29.04995218
12.47260106 7.20080290 2.26509177
11.08698985 4.80081758 2.26501101
9.70098205 7.20099724 2.26563796
2.77219558 4.80020577 2.26654323
11.08659737 9.60140598 2.26503686
4.15725428 2.40089093 2.26632476
8.31532416 9.60149835 2.26488841
1.38680256 2.40083073 2.26580559
8.31517715 4.80088883 2.26485906
6.92940446 7.20107683 2.26493692
5.54273494 4.80033559 2.26598775
4.15747418 7.20022028 2.26532623
9.70121316 2.40000529 2.26496598
8.31527866 0.00009390 2.26496481
6.92848192 2.40059501 2.26526957
11.08680741 0.00014556 2.26479834
5.53363365 3.19800122 4.53582291
4.15968403 5.58854122 4.54166913
2.78469185 3.20182273 4.55025528
12.47319981 5.59674948 4.52360434
6.93536040 0.79629829 4.51690892
11.09120558 7.99601564 4.52118311
4.15883006 0.79085470 4.52110264
13.86376415 7.99710762 4.51596762
9.70251194 5.59313652 4.52461362
8.32174697 3.18909445 4.51063360
6.93387991 5.60018721 4.51729851
11.09178870 3.19302484 4.51672269
8.31565821 7.99582217 4.52256107
1.38570706 0.79724385 4.51619394
5.54187837 7.99998482 4.51365563
9.70352334 0.79446795 4.52739248
6.95724034 3.98591401 6.78091646
5.55643342 1.56505611 6.81351152
4.15928451 3.98153417 6.88509259
8.32278238 1.58477363 6.83385896
5.55896694 6.40883250 6.81144822
15.24819638 8.79106304 6.82703425
13.85100690 6.40494484 6.82002856
12.47860112 8.78769895 6.82427166
2.76596641 1.56619610 6.81628370
12.45433212 3.99074128 6.82031094
11.08908965 1.58735606 6.82667255
9.70837097 3.98792861 6.82895084
9.70509186 8.78233332 6.82544770
8.32324237 6.39094551 6.83747133
6.93272875 8.78815195 6.82355407
11.08677343 6.39075684 6.82797497
7.22258450 3.38773585 9.60621859
7.21877482 4.89158063 9.25084486
5.18422989 4.14134725 9.39031212
3.78793123 4.90956498 9.32064357
6.77738526 4.23156252 9.82990384
4.21535556 4.05347955 9.11706607
8.47442334 4.46462677 11.73497292
6.44312105 5.70034699 12.50199025
7.04837903 4.55788823 11.91099218
--------------------------------------------------------------------------------------------------------
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 4763 (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) : 0.4224392E+04 (-0.2538821E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14407.112675
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004248 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793412
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -400467.83113446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.55511410
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00086569
eigenvalues EBANDS = 2457.20611852
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.39203835 eV
energy without entropy = 4224.39117266 energy(sigma->0) = 4224.39174978
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4328530E+04 (-0.3930029E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14407.112675
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004248 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793412
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -400467.83113446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.55511410
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00144245
eigenvalues EBANDS = -1871.32128830
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.13767661 eV
energy without entropy = -104.13623416 energy(sigma->0) = -104.13719580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) :-0.3219183E+03 (-0.3013905E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14407.112675
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004248 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793412
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -400467.83113446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.55511410
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01367514
eigenvalues EBANDS = -2193.25469926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.05596999 eV
energy without entropy = -426.06964512 energy(sigma->0) = -426.06052837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10888
total energy-change (2. order) :-0.8462036E+01 (-0.8355702E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14407.112675
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004248 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793412
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -400467.83113446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.55511410
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01490632
eigenvalues EBANDS = -2201.71796648
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.51800602 eV
energy without entropy = -434.53291235 energy(sigma->0) = -434.52297480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11256
total energy-change (2. order) :-0.2884730E+00 (-0.2876570E+00)
number of electron 674.0000014 magnetization 69.8185506
augmentation part 188.6762827 magnetization 54.3600081
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14407.112675
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10211E+02 rms(broyden)= 0.10210E+02
rms(prec ) = 0.10276E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793412
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -400467.83113446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.55511410
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01488142
eigenvalues EBANDS = -2202.00641459
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.80647904 eV
energy without entropy = -434.82136046 energy(sigma->0) = -434.81143951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9703
total energy-change (2. order) : 0.5446352E+02 (-0.1085101E+02)
number of electron 674.0000015 magnetization 66.6015679
augmentation part 198.8262446 magnetization 48.6583005
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.370805 electrons x Angstroem
Tr[quadrupol] -14396.436913
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004023 eV
added-field ion interaction 6.717631 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69438E+01 rms(broyden)= 0.69435E+01
rms(prec ) = 0.72446E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0183
1.0183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.36579077
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -399714.91640138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.62706974
PAW double counting = 52282.24242685 -50573.91064672
entropy T*S EENTRO = 0.00295733
eigenvalues EBANDS = -2824.71536832
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.34295507 eV
energy without entropy = -380.34591240 energy(sigma->0) = -380.34394085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10702
total energy-change (2. order) :-0.2856247E+03 (-0.2981392E+02)
number of electron 674.0000014 magnetization 64.8584694
augmentation part 185.6372102 magnetization 43.8363152
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -4.982239 electrons x Angstroem
Tr[quadrupol] -14414.842860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.726202 eV
added-field ion interaction -105.125134 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12801E+02 rms(broyden)= 0.12800E+02
rms(prec ) = 0.16511E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7323
1.2424 0.2221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1247.80084596
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -400533.57511641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.16801964
PAW double counting = 57275.61273821 -55609.95347471
entropy T*S EENTRO = -0.00271869
eigenvalues EBANDS = -2122.97913607
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -665.96762540 eV
energy without entropy = -665.96490670 energy(sigma->0) = -665.96671917
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10278
total energy-change (2. order) : 0.1440599E+03 (-0.1195171E+02)
number of electron 674.0000016 magnetization 62.6405547
augmentation part 197.3973492 magnetization 48.9389160
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 3.688030 electrons x Angstroem
Tr[quadrupol] -14412.824103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.397922 eV
added-field ion interaction 132.836046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92779E+01 rms(broyden)= 0.92775E+01
rms(prec ) = 0.11085E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7077
1.5661 0.3981 0.1590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1486.09030677
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -400109.14240799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.75055200
PAW double counting = 59628.18323848 -57990.03980694
entropy T*S EENTRO = -0.00759443
eigenvalues EBANDS = -2614.70323391
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -521.90772934 eV
energy without entropy = -521.90013492 energy(sigma->0) = -521.90519787
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10228
total energy-change (2. order) : 0.1310759E+03 (-0.6205786E+01)
number of electron 674.0000015 magnetization 60.6990309
augmentation part 202.7003203 magnetization 47.2244055
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.802835 electrons x Angstroem
Tr[quadrupol] -14390.552718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018857 eV
added-field ion interaction 24.125913 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42527E+01 rms(broyden)= 0.42525E+01
rms(prec ) = 0.50928E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7314
1.7665 0.6060 0.4207 0.1323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.75923918
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -399532.85069875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.99414827
PAW double counting = 61859.61010367 -60245.27971191
entropy T*S EENTRO = 0.00071226
eigenvalues EBANDS = -2930.02682293
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.83181354 eV
energy without entropy = -390.83252580 energy(sigma->0) = -390.83205096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10150
total energy-change (2. order) : 0.1023724E+02 (-0.3111069E+01)
number of electron 674.0000015 magnetization 58.9429861
augmentation part 200.9612571 magnetization 41.9127101
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.892161 electrons x Angstroem
Tr[quadrupol] -14403.891990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023286 eV
added-field ion interaction -26.810226 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28886E+01 rms(broyden)= 0.28879E+01
rms(prec ) = 0.36876E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7098
1.9429 0.6496 0.4106 0.4106 0.1350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.81867003
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -399935.01884133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.83998454
PAW double counting = 61858.20126725 -60233.65926372
entropy T*S EENTRO = -0.00822675
eigenvalues EBANDS = -2478.72937590
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.59456920 eV
energy without entropy = -380.58634245 energy(sigma->0) = -380.59182695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10292
total energy-change (2. order) :-0.2010440E+02 (-0.1756364E+01)
number of electron 674.0000016 magnetization 57.3310392
augmentation part 200.1336266 magnetization 42.7303237
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.885590 electrons x Angstroem
Tr[quadrupol] -14411.802717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022944 eV
added-field ion interaction 34.539586 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48465E+01 rms(broyden)= 0.48463E+01
rms(prec ) = 0.64993E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6891
2.1860 0.7489 0.4238 0.4238 0.1385 0.2139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.16882390
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -400089.11508778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.81827200
PAW double counting = 62400.20593204 -60777.88178781
entropy T*S EENTRO = 0.00496278
eigenvalues EBANDS = -2403.86130322
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.69897143 eV
energy without entropy = -400.70393420 energy(sigma->0) = -400.70062569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9717
total energy-change (2. order) : 0.2354396E+02 (-0.5607932E+00)
number of electron 674.0000015 magnetization 56.7983977
augmentation part 200.6275136 magnetization 42.0232811
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.618829 electrons x Angstroem
Tr[quadrupol] -14405.713738
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011203 eV
added-field ion interaction 20.442715 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24564E+01 rms(broyden)= 0.24564E+01
rms(prec ) = 0.29246E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6454
1.9893 0.7285 0.7285 0.3573 0.3573 0.1378 0.2191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.08369405
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -399987.63466072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.69470965
PAW double counting = 63086.77142381 -61471.84908423
entropy T*S EENTRO = -0.00737427
eigenvalues EBANDS = -2461.17493188
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.15500691 eV
energy without entropy = -377.14763265 energy(sigma->0) = -377.15254883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10049
total energy-change (2. order) : 0.2257997E+01 (-0.2081217E+00)
number of electron 674.0000015 magnetization 55.9432503
augmentation part 200.8500732 magnetization 39.4587955
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.535758 electrons x Angstroem
Tr[quadrupol] -14404.353189
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008397 eV
added-field ion interaction 9.705971 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17597E+01 rms(broyden)= 0.17597E+01
rms(prec ) = 0.21544E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6026
2.0192 0.6758 0.6758 0.3835 0.3835 0.3333 0.1383 0.2111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.34975633
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -399955.21548302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.60895195
PAW double counting = 62700.34482282 -61081.20214139
entropy T*S EENTRO = -0.00352252
eigenvalues EBANDS = -2485.74061074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.89700990 eV
energy without entropy = -374.89348738 energy(sigma->0) = -374.89583572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10407
total energy-change (2. order) :-0.2502854E+01 (-0.1594755E+00)
number of electron 674.0000015 magnetization 53.5354475
augmentation part 200.8869484 magnetization 37.9904845
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.426990 electrons x Angstroem
Tr[quadrupol] -14402.031897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005334 eV
added-field ion interaction 7.735499 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11834E+01 rms(broyden)= 0.11834E+01
rms(prec ) = 0.12349E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6629
2.1572 0.9114 0.9114 0.6454 0.3521 0.3521 0.1382 0.2951 0.2032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.38234709
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -399909.07095035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.89359282
PAW double counting = 62662.43931446 -61042.62343469
entropy T*S EENTRO = -0.01330110
eigenvalues EBANDS = -2530.36864911
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.39986420 eV
energy without entropy = -377.38656310 energy(sigma->0) = -377.39543050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10545
total energy-change (2. order) :-0.5925455E+01 (-0.1497711E+00)
number of electron 674.0000015 magnetization 51.2518883
augmentation part 200.9992553 magnetization 35.5329544
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.419286 electrons x Angstroem
Tr[quadrupol] -14399.451485
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005143 eV
added-field ion interaction 10.097924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17159E+01 rms(broyden)= 0.17158E+01
rms(prec ) = 0.21877E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6541
2.1521 1.0024 1.0024 0.5180 0.5180 0.3786 0.3786 0.1382 0.2265 0.2265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.74496331
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -399871.98193314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.62846197
PAW double counting = 62905.65353278 -61287.91643447
entropy T*S EENTRO = -0.00630965
eigenvalues EBANDS = -2570.40881637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32531890 eV
energy without entropy = -383.31900925 energy(sigma->0) = -383.32321568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10411
total energy-change (2. order) :-0.1862572E+01 (-0.9239272E-01)
number of electron 674.0000015 magnetization 49.4955756
augmentation part 200.6498084 magnetization 34.5736812
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.477835 electrons x Angstroem
Tr[quadrupol] -14400.539082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006680 eV
added-field ion interaction 11.507988 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17004E+01 rms(broyden)= 0.17004E+01
rms(prec ) = 0.21629E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6416
1.9340 1.3285 0.9383 0.6035 0.6035 0.3595 0.3595 0.3532 0.1382 0.2394
0.2003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.15349033
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -399921.87166931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.15766707
PAW double counting = 62943.35628152 -61324.82430400
entropy T*S EENTRO = -0.01834766
eigenvalues EBANDS = -2524.10222536
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.18789074 eV
energy without entropy = -385.16954308 energy(sigma->0) = -385.18177485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10253
total energy-change (2. order) :-0.1455155E+01 (-0.5909677E-01)
number of electron 674.0000015 magnetization 46.8028862
augmentation part 200.4316510 magnetization 31.4539388
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.415347 electrons x Angstroem
Tr[quadrupol] -14402.032004
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005047 eV
added-field ion interaction 10.003052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12878E+01 rms(broyden)= 0.12877E+01
rms(prec ) = 0.16513E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6738
1.8519 1.8519 0.9809 0.6197 0.6197 0.6608 0.3524 0.3524 0.1382 0.2503
0.2039 0.2039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.65018788
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -399969.47889825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.99681249
PAW double counting = 62826.04509085 -61205.57690702
entropy T*S EENTRO = -0.01306408
eigenvalues EBANDS = -2477.22748464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.64304610 eV
energy without entropy = -386.62998202 energy(sigma->0) = -386.63869140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11293
total energy-change (2. order) :-0.3336681E+01 (-0.1075269E+00)
number of electron 674.0000015 magnetization 44.3204544
augmentation part 200.2636320 magnetization 29.8814730
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.512664 electrons x Angstroem
Tr[quadrupol] -14403.545436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007689 eV
added-field ion interaction 12.346812 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80669E+00 rms(broyden)= 0.80664E+00
rms(prec ) = 0.88350E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6795
1.9751 1.9751 1.0244 0.6446 0.6446 0.7219 0.3590 0.3590 0.1382 0.3231
0.2633 0.2086 0.1968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.99130551
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -400006.86322855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.28260687
PAW double counting = 62844.22610145 -61223.78788613
entropy T*S EENTRO = -0.01165533
eigenvalues EBANDS = -2442.77818780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.97972730 eV
energy without entropy = -389.96807197 energy(sigma->0) = -389.97584219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11044
total energy-change (2. order) :-0.3509030E+01 (-0.7143919E-01)
number of electron 674.0000015 magnetization 41.0949062
augmentation part 200.3278932 magnetization 27.4108661
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.628347 electrons x Angstroem
Tr[quadrupol] -14404.671304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011551 eV
added-field ion interaction 32.005708 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60761E+00 rms(broyden)= 0.60757E+00
rms(prec ) = 0.63409E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7112
2.1528 2.1528 0.9690 0.9690 0.6861 0.6861 0.5122 0.3584 0.3584 0.3200
0.1382 0.2425 0.2055 0.2055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.64633994
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -400008.32968215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.58590887
PAW double counting = 62846.61287337 -61226.68510969
entropy T*S EENTRO = -0.01439420
eigenvalues EBANDS = -2461.26591034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.48875753 eV
energy without entropy = -393.47436333 energy(sigma->0) = -393.48395946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11539
total energy-change (2. order) :-0.3858229E+01 (-0.9752552E-01)
number of electron 674.0000015 magnetization 38.4092096
augmentation part 200.3734166 magnetization 25.9337926
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.646701 electrons x Angstroem
Tr[quadrupol] -14404.804233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012235 eV
added-field ion interaction 36.799627 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58134E+00 rms(broyden)= 0.58133E+00
rms(prec ) = 0.62188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7234
2.3646 2.1997 1.0534 1.0534 0.6967 0.6967 0.5062 0.5062 0.3562 0.3562
0.1382 0.2670 0.2508 0.2082 0.1981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.43957438
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -400000.09682670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.92535338
PAW double counting = 62761.36117906 -61141.17007565
entropy T*S EENTRO = -0.01633299
eigenvalues EBANDS = -2475.75107422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.34698608 eV
energy without entropy = -397.33065309 energy(sigma->0) = -397.34154175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11371
total energy-change (2. order) :-0.2630229E+01 (-0.6647124E-01)
number of electron 674.0000015 magnetization 33.7744140
augmentation part 200.3626292 magnetization 22.3142472
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.611386 electrons x Angstroem
Tr[quadrupol] -14404.791620
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010936 eV
added-field ion interaction 32.965892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53453E+00 rms(broyden)= 0.53452E+00
rms(prec ) = 0.55575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7627
2.8604 2.2880 1.1408 1.1408 0.6627 0.6627 0.7053 0.7053 0.3566 0.3566
0.1382 0.3008 0.2588 0.2040 0.2108 0.2108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.60713870
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -399999.81531859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.06702961
PAW double counting = 62706.68827170 -61086.25481701
entropy T*S EENTRO = -0.01840534
eigenvalues EBANDS = -2473.21233055
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.97721480 eV
energy without entropy = -399.95880946 energy(sigma->0) = -399.97107969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12555
total energy-change (2. order) :-0.4602633E+01 (-0.1671499E+00)
number of electron 674.0000015 magnetization 28.0162882
augmentation part 200.2265157 magnetization 18.3051646
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.548117 electrons x Angstroem
Tr[quadrupol] -14405.398808
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008789 eV
added-field ion interaction 24.648296 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52159E+00 rms(broyden)= 0.52158E+00
rms(prec ) = 0.54936E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8237
3.8792 2.3319 1.2326 1.2326 0.7959 0.7959 0.6687 0.6687 0.3566 0.3566
0.4034 0.1382 0.2892 0.2448 0.2078 0.2065 0.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.29168871
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -400015.25206978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.73118202
PAW double counting = 62611.75477484 -60990.68922397
entropy T*S EENTRO = -0.01292476
eigenvalues EBANDS = -2451.36449200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.57984827 eV
energy without entropy = -404.56692351 energy(sigma->0) = -404.57554001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12969
total energy-change (2. order) :-0.4221824E+01 (-0.1990247E+00)
number of electron 674.0000015 magnetization 21.3744262
augmentation part 200.0737504 magnetization 13.8533926
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.420794 electrons x Angstroem
Tr[quadrupol] -14406.259322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005180 eV
added-field ion interaction 16.411738 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47069E+00 rms(broyden)= 0.47067E+00
rms(prec ) = 0.48637E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9413
6.0098 2.2729 1.3571 1.3571 0.9084 0.9084 0.6758 0.6758 0.4855 0.3569
0.3569 0.3266 0.1382 0.2569 0.2569 0.2073 0.1967 0.1967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.05873969
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -400030.03519270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.57976389
PAW double counting = 62479.41525819 -60857.53487225
entropy T*S EENTRO = -0.02521845
eigenvalues EBANDS = -2430.22136705
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.80167201 eV
energy without entropy = -408.77645356 energy(sigma->0) = -408.79326586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12925
total energy-change (2. order) :-0.2826115E+01 (-0.1763550E+00)
number of electron 674.0000015 magnetization 19.1071903
augmentation part 199.9658678 magnetization 14.6976990
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.275240 electrons x Angstroem
Tr[quadrupol] -14407.686289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002216 eV
added-field ion interaction 9.913643 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56841E+00 rms(broyden)= 0.56839E+00
rms(prec ) = 0.58666E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9122
6.2251 2.2995 1.3824 1.3824 0.9093 0.9093 0.6763 0.6763 0.4700 0.3569
0.3569 0.3315 0.1382 0.2586 0.2586 0.2074 0.1971 0.1971 0.0984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.56360950
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -400046.06160931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.48126140
PAW double counting = 62369.79695781 -60747.62688966
entropy T*S EENTRO = -0.02034812
eigenvalues EBANDS = -2408.72198558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.62778729 eV
energy without entropy = -411.60743917 energy(sigma->0) = -411.62100458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10834
total energy-change (2. order) :-0.1138309E+01 (-0.1710274E-01)
number of electron 674.0000015 magnetization 18.7231910
augmentation part 199.9337813 magnetization 15.2170836
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.216357 electrons x Angstroem
Tr[quadrupol] -14408.263678
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001369 eV
added-field ion interaction 7.147241 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53653E+00 rms(broyden)= 0.53653E+00
rms(prec ) = 0.55330E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8820
6.3006 2.3126 1.3926 1.3926 0.9055 0.9055 0.6766 0.6766 0.4641 0.3568
0.3568 0.3278 0.1382 0.2572 0.2572 0.2074 0.1965 0.1965 0.1597 0.1597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.79805409
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -400052.60457588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.46588319
PAW double counting = 62321.51672199 -60699.13873375
entropy T*S EENTRO = -0.01634283
eigenvalues EBANDS = -2399.74832026
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.76609678 eV
energy without entropy = -412.74975395 energy(sigma->0) = -412.76064917
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10854
total energy-change (2. order) :-0.2635791E+00 (-0.2725382E-02)
number of electron 674.0000015 magnetization 16.6265044
augmentation part 199.9304602 magnetization 13.2631269
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.204523 electrons x Angstroem
Tr[quadrupol] -14408.366386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001224 eV
added-field ion interaction 6.756305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53154E+00 rms(broyden)= 0.53154E+00
rms(prec ) = 0.54883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9321
7.0515 2.3405 1.4383 1.4383 0.8766 0.8766 0.6781 0.6781 0.6275 0.6275
0.4880 0.3568 0.3568 0.3220 0.1382 0.2564 0.2564 0.2068 0.1975 0.1975
0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.40726357
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -400053.64500580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.22078113
PAW double counting = 62312.69334554 -60690.27223851
entropy T*S EENTRO = -0.01487056
eigenvalues EBANDS = -2398.38016793
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.02967590 eV
energy without entropy = -413.01480533 energy(sigma->0) = -413.02471904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11542
total energy-change (2. order) :-0.6145574E+00 (-0.8805184E-02)
number of electron 674.0000015 magnetization 7.8846143
augmentation part 199.9147644 magnetization 5.2627961
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.158577 electrons x Angstroem
Tr[quadrupol] -14408.978378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000736 eV
added-field ion interaction 5.238529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52005E+00 rms(broyden)= 0.52005E+00
rms(prec ) = 0.54340E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1830
11.7220 2.2356 1.7764 1.7764 1.1363 1.1363 0.6763 0.6763 0.7597 0.7597
0.5845 0.3570 0.3570 0.3596 0.1382 0.3039 0.2594 0.2467 0.2074 0.2008
0.1925 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.88997610
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -400059.18221523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.65571693
PAW double counting = 62277.79286605 -60655.28637119
entropy T*S EENTRO = -0.00500746
eigenvalues EBANDS = -2391.47041516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.64423328 eV
energy without entropy = -413.63922582 energy(sigma->0) = -413.64256412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14386
total energy-change (2. order) :-0.5463651E+00 (-0.3984431E-01)
number of electron 674.0000015 magnetization 6.9828241
augmentation part 199.9525491 magnetization 5.8951182
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.006651 electrons x Angstroem
Tr[quadrupol] -14411.105020
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.219724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41601E+00 rms(broyden)= 0.41601E+00
rms(prec ) = 0.47278E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2385
13.6665 2.0889 1.8925 1.8925 1.1120 1.1120 0.6777 0.6777 0.7587 0.6710
0.6710 0.4989 0.3570 0.3570 0.3487 0.1382 0.2969 0.2546 0.2500 0.2071
0.2007 0.1927 0.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.43245693
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -400074.13686311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.98415711
PAW double counting = 62187.89067203 -60565.43544840
entropy T*S EENTRO = 0.00733608
eigenvalues EBANDS = -2370.89412572
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.19059840 eV
energy without entropy = -414.19793449 energy(sigma->0) = -414.19304376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11613
total energy-change (2. order) :-0.3655425E+00 (-0.7918613E-02)
number of electron 674.0000015 magnetization 7.3581748
augmentation part 199.9208540 magnetization 6.3382929
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.036565 electrons x Angstroem
Tr[quadrupol] -14411.175733
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction -0.989726 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38016E+00 rms(broyden)= 0.38016E+00
rms(prec ) = 0.41831E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2376
14.3512 2.0327 1.9307 1.9307 1.1345 1.1345 0.6783 0.6783 0.7808 0.7808
0.6395 0.6074 0.3570 0.3570 0.3661 0.1382 0.3038 0.2586 0.2507 0.2285
0.2073 0.2009 0.1925 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.66241684
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -400074.89637570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.58734422
PAW double counting = 62234.33454956 -60612.18712591
entropy T*S EENTRO = 0.00472947
eigenvalues EBANDS = -2369.02289605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.55614088 eV
energy without entropy = -414.56087035 energy(sigma->0) = -414.55771737
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11209
total energy-change (2. order) :-0.5056231E+00 (-0.5655970E-02)
number of electron 674.0000015 magnetization 5.0192020
augmentation part 199.8978175 magnetization 3.9270396
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.056776 electrons x Angstroem
Tr[quadrupol] -14410.987654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000094 eV
added-field ion interaction -3.569565 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30258E+00 rms(broyden)= 0.30258E+00
rms(prec ) = 0.32083E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3525
17.1852 2.0910 2.0910 1.9308 1.2638 1.2638 0.9762 0.9762 0.6776 0.6776
0.6274 0.6274 0.4845 0.3570 0.3570 0.3420 0.1382 0.2987 0.2552 0.2487
0.2073 0.2006 0.1925 0.1635 0.1788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.08252270
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -400069.51472613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.01522007
PAW double counting = 62289.13384808 -60667.35145392
entropy T*S EENTRO = 0.00921049
eigenvalues EBANDS = -2371.39760195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.06176400 eV
energy without entropy = -415.07097449 energy(sigma->0) = -415.06483416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11324
total energy-change (2. order) :-0.6861961E+00 (-0.6063090E-02)
number of electron 674.0000015 magnetization 2.0134760
augmentation part 199.9496965 magnetization 1.2533396
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.105360 electrons x Angstroem
Tr[quadrupol] -14411.174192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000325 eV
added-field ion interaction -4.737927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23302E+00 rms(broyden)= 0.23301E+00
rms(prec ) = 0.25450E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4806
20.8661 2.1114 2.1114 1.8899 1.5101 1.5101 1.0040 1.0040 0.6768 0.6768
0.6481 0.6481 0.5648 0.3570 0.3570 0.3691 0.1382 0.3226 0.2908 0.2538
0.2498 0.2071 0.2008 0.1927 0.1635 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.91393103
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -400054.90900583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.01938580
PAW double counting = 62324.68108527 -60703.54177483
entropy T*S EENTRO = 0.00689760
eigenvalues EBANDS = -2383.87969577
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.74796007 eV
energy without entropy = -415.75485767 energy(sigma->0) = -415.75025927
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11341
total energy-change (2. order) :-0.2716433E+00 (-0.5557663E-02)
number of electron 674.0000015 magnetization 2.0266077
augmentation part 200.0364479 magnetization 1.8616941
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.128915 electrons x Angstroem
Tr[quadrupol] -14411.368023
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000486 eV
added-field ion interaction -4.258656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24995E+00 rms(broyden)= 0.24994E+00
rms(prec ) = 0.31140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4919
21.7616 2.3315 2.3315 1.8828 1.5384 1.5384 0.9561 0.9561 0.6771 0.6771
0.6925 0.6925 0.6134 0.3570 0.3570 0.4362 0.3426 0.1382 0.3003 0.2600
0.2600 0.2463 0.2072 0.2007 0.1926 0.1635 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.39304011
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -400034.13398659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.43798099
PAW double counting = 62308.91393979 -60688.07353603
entropy T*S EENTRO = 0.00458656
eigenvalues EBANDS = -2404.52284482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.01960332 eV
energy without entropy = -416.02418988 energy(sigma->0) = -416.02113218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10342
total energy-change (2. order) :-0.5917466E-01 (-0.1772909E-02)
number of electron 674.0000015 magnetization 2.1068608
augmentation part 200.0508552 magnetization 1.9222691
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.099747 electrons x Angstroem
Tr[quadrupol] -14410.798339
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000291 eV
added-field ion interaction -2.699886 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21435E+00 rms(broyden)= 0.21435E+00
rms(prec ) = 0.26982E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4899
22.3517 2.4627 2.4627 1.8424 1.5825 1.5825 0.9191 0.9191 0.6784 0.6784
0.7617 0.7617 0.5987 0.3570 0.3570 0.4631 0.4631 0.3435 0.1382 0.3044
0.2550 0.2550 0.2437 0.2071 0.2008 0.1926 0.1635 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.95200500
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -400017.53483438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.29379510
PAW double counting = 62325.33147829 -60704.59498670
entropy T*S EENTRO = 0.00421807
eigenvalues EBANDS = -2422.49167004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07877799 eV
energy without entropy = -416.08299606 energy(sigma->0) = -416.08018401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10414
total energy-change (2. order) :-0.1026238E+00 (-0.1051348E-02)
number of electron 674.0000015 magnetization 1.6739035
augmentation part 200.0576067 magnetization 1.4564224
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.073137 electrons x Angstroem
Tr[quadrupol] -14410.263729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000156 eV
added-field ion interaction -1.761400 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17532E+00 rms(broyden)= 0.17532E+00
rms(prec ) = 0.21407E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4979
23.2051 2.5730 2.5730 1.7465 1.6518 1.6518 0.9827 0.9827 0.8031 0.8031
0.6788 0.6788 0.5757 0.5757 0.5199 0.3570 0.3570 0.3494 0.3070 0.1382
0.2715 0.2573 0.2473 0.2071 0.2181 0.2008 0.1926 0.1635 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.89062640
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -400003.32071219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.13065013
PAW double counting = 62342.88949744 -60722.25518140
entropy T*S EENTRO = 0.00352074
eigenvalues EBANDS = -2437.48101958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18140178 eV
energy without entropy = -416.18492252 energy(sigma->0) = -416.18257536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10547
total energy-change (2. order) :-0.1015963E+00 (-0.7101327E-03)
number of electron 674.0000015 magnetization 0.9187636
augmentation part 200.0758668 magnetization 0.7798212
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.055419 electrons x Angstroem
Tr[quadrupol] -14409.795084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000090 eV
added-field ion interaction -1.334689 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14304E+00 rms(broyden)= 0.14304E+00
rms(prec ) = 0.16834E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4988
23.9028 2.6998 2.6998 1.7434 1.7434 1.6096 1.0424 1.0424 0.8351 0.8351
0.6783 0.6783 0.6063 0.6063 0.5450 0.3570 0.3570 0.3625 0.3227 0.3005
0.1382 0.2537 0.2537 0.2436 0.2072 0.2008 0.1926 0.1635 0.1702 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.31740313
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -399988.19660455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.94046756
PAW double counting = 62349.51060905 -60728.97684818
entropy T*S EENTRO = 0.00339515
eigenvalues EBANDS = -2452.84263687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28299804 eV
energy without entropy = -416.28639319 energy(sigma->0) = -416.28412976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10988
total energy-change (2. order) :-0.1102194E+00 (-0.8488527E-03)
number of electron 674.0000015 magnetization 0.9226427
augmentation part 200.1119053 magnetization 0.9376206
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.019617 electrons x Angstroem
Tr[quadrupol] -14409.132250
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -0.472455 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11645E+00 rms(broyden)= 0.11645E+00
rms(prec ) = 0.13831E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4745
23.8671 2.7801 2.7801 1.8191 1.8191 1.5316 1.0737 1.0737 0.8622 0.8622
0.6777 0.6777 0.6152 0.6152 0.5878 0.3570 0.3570 0.3591 0.3521 0.3521
0.2995 0.1382 0.2537 0.2537 0.2427 0.2072 0.2008 0.1926 0.1635 0.1710
0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.17971663
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -399966.16831857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.70328848
PAW double counting = 62353.84149391 -60733.44900946
entropy T*S EENTRO = 0.00272256
eigenvalues EBANDS = -2475.46432769
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39321748 eV
energy without entropy = -416.39594004 energy(sigma->0) = -416.39412500
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10537
total energy-change (2. order) :-0.8302444E-01 (-0.4003138E-03)
number of electron 674.0000015 magnetization 1.1427123
augmentation part 200.1298834 magnetization 1.1517755
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.018028 electrons x Angstroem
Tr[quadrupol] -14408.563227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.810697 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97687E-01 rms(broyden)= 0.97687E-01
rms(prec ) = 0.11687E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4611
23.7544 2.8505 2.8505 1.8508 1.8508 1.5961 1.1173 1.1173 0.8658 0.8658
0.6776 0.6776 0.7168 0.7168 0.5977 0.4947 0.4947 0.3570 0.3570 0.3525
0.1382 0.3113 0.2943 0.2544 0.2522 0.2422 0.2072 0.2008 0.1926 0.1635
0.1709 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.46286949
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -399950.25908254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.57224162
PAW double counting = 62361.67027419 -60741.35377669
entropy T*S EENTRO = 0.00259069
eigenvalues EBANDS = -2492.53257536
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47624192 eV
energy without entropy = -416.47883262 energy(sigma->0) = -416.47710549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11108
total energy-change (2. order) :-0.8249942E-01 (-0.5121546E-03)
number of electron 674.0000015 magnetization 1.0281370
augmentation part 200.1427038 magnetization 0.9768339
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.074915 electrons x Angstroem
Tr[quadrupol] -14407.777258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000164 eV
added-field ion interaction 3.815891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81908E-01 rms(broyden)= 0.81907E-01
rms(prec ) = 0.99157E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4566
23.9012 2.8550 2.8550 1.9114 1.9114 1.8465 1.1391 1.1391 0.9752 0.9752
0.6780 0.6780 0.7772 0.7772 0.5745 0.5745 0.5150 0.3570 0.3570 0.3597
0.1382 0.3249 0.3069 0.2894 0.2538 0.2527 0.2417 0.2072 0.2008 0.1926
0.1635 0.1709 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.46790924
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -399930.93189493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.46236037
PAW double counting = 62369.01710895 -60748.72590783
entropy T*S EENTRO = 0.00235535
eigenvalues EBANDS = -2514.81188916
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55874134 eV
energy without entropy = -416.56109669 energy(sigma->0) = -416.55952646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11620
total energy-change (2. order) :-0.7891370E-01 (-0.5635686E-03)
number of electron 674.0000015 magnetization 0.7163265
augmentation part 200.1579567 magnetization 0.6553397
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.140198 electrons x Angstroem
Tr[quadrupol] -14406.725133
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000575 eV
added-field ion interaction 7.141178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67363E-01 rms(broyden)= 0.67361E-01
rms(prec ) = 0.81867E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4665
23.9989 3.5152 2.2776 2.2776 2.0516 2.0516 1.1962 1.1962 1.0102 1.0102
0.8557 0.8557 0.6781 0.6781 0.6124 0.6124 0.5600 0.3570 0.3570 0.4564
0.3633 0.1382 0.3219 0.3042 0.2770 0.2551 0.2513 0.2417 0.2072 0.2008
0.1926 0.1635 0.1709 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.79278490
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -399904.02366576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.33316671
PAW double counting = 62367.67366206 -60747.34747691
entropy T*S EENTRO = 0.00213766
eigenvalues EBANDS = -2545.02948038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63765504 eV
energy without entropy = -416.63979269 energy(sigma->0) = -416.63836759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12503
total energy-change (2. order) :-0.8315367E-01 (-0.9735454E-03)
number of electron 674.0000015 magnetization 0.6637138
augmentation part 200.1744028 magnetization 0.6237535
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.210327 electrons x Angstroem
Tr[quadrupol] -14405.335697
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001294 eV
added-field ion interaction 9.458230 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51114E-01 rms(broyden)= 0.51111E-01
rms(prec ) = 0.55999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4737
23.9557 4.4118 2.4648 2.4648 1.9627 1.9627 1.2950 1.2950 0.9765 0.9765
0.9243 0.9243 0.6780 0.6780 0.6288 0.6288 0.5807 0.4917 0.3570 0.3570
0.3681 0.3414 0.1382 0.3106 0.2949 0.2646 0.2526 0.2526 0.2414 0.2072
0.2008 0.1926 0.1635 0.1709 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.10911800
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -399869.73571564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.17299530
PAW double counting = 62369.17711083 -60748.84996823
entropy T*S EENTRO = 0.00244725
eigenvalues EBANDS = -2581.55801289
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72080870 eV
energy without entropy = -416.72325595 energy(sigma->0) = -416.72162445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12338
total energy-change (2. order) :-0.5773656E-01 (-0.9141588E-03)
number of electron 674.0000015 magnetization 0.6413164
augmentation part 200.1869296 magnetization 0.5711010
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.278260 electrons x Angstroem
Tr[quadrupol] -14403.929483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002265 eV
added-field ion interaction 10.852633 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53478E-01 rms(broyden)= 0.53475E-01
rms(prec ) = 0.57889E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4742
23.9067 5.2861 2.6153 2.6153 1.8943 1.8943 1.3284 1.3284 0.9895 0.9895
0.6780 0.6780 0.8435 0.8435 0.7809 0.6184 0.6184 0.5674 0.3570 0.3570
0.4336 0.3640 0.1382 0.3216 0.3031 0.2771 0.2539 0.2524 0.2416 0.2072
0.2008 0.1635 0.1709 0.1669 0.1926 0.1924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.50255052
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -399837.91268779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.06492868
PAW double counting = 62375.85835456 -60755.54401674
entropy T*S EENTRO = 0.00168788
eigenvalues EBANDS = -2614.71057904
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77854526 eV
energy without entropy = -416.78023314 energy(sigma->0) = -416.77910789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11515
total energy-change (2. order) :-0.3810421E-01 (-0.4510433E-03)
number of electron 674.0000015 magnetization 0.4995435
augmentation part 200.1926403 magnetization 0.4127404
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.314221 electrons x Angstroem
Tr[quadrupol] -14403.074690
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002889 eV
added-field ion interaction 11.317662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48416E-01 rms(broyden)= 0.48414E-01
rms(prec ) = 0.55219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4766
23.9792 5.8251 2.6741 2.6741 1.8986 1.8986 1.3796 1.2622 1.2622 1.0200
1.0200 0.6780 0.6780 0.7895 0.7895 0.6378 0.6378 0.5984 0.3570 0.3570
0.4660 0.3674 0.3439 0.1382 0.3142 0.2986 0.2706 0.2536 0.2525 0.2414
0.2072 0.2008 0.1926 0.1635 0.1669 0.1709 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.96695589
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -399819.32953825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.00400478
PAW double counting = 62379.95589044 -60759.64858873
entropy T*S EENTRO = 0.00237862
eigenvalues EBANDS = -2633.72896888
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81664947 eV
energy without entropy = -416.81902809 energy(sigma->0) = -416.81744235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10982
total energy-change (2. order) :-0.5747753E-01 (-0.2408171E-03)
number of electron 674.0000015 magnetization 0.3478132
augmentation part 200.1928905 magnetization 0.2793812
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.318228 electrons x Angstroem
Tr[quadrupol] -14402.794773
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002963 eV
added-field ion interaction 11.462000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38142E-01 rms(broyden)= 0.38142E-01
rms(prec ) = 0.42963E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4817
24.0984 6.2941 2.6758 2.6758 2.1100 1.8730 1.8730 1.1427 1.1427 1.0482
1.0482 0.6780 0.6780 0.8267 0.8267 0.6477 0.6477 0.6355 0.3570 0.3570
0.4858 0.4689 0.3662 0.1382 0.3244 0.3033 0.2982 0.2657 0.2551 0.2511
0.2415 0.2072 0.2008 0.1926 0.1635 0.1709 0.1668 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.11121970
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -399813.39609871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.93904650
PAW double counting = 62380.35292765 -60760.05213694
entropy T*S EENTRO = 0.00235841
eigenvalues EBANDS = -2639.79266030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87412701 eV
energy without entropy = -416.87648541 energy(sigma->0) = -416.87491314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11147
total energy-change (2. order) :-0.5239244E-01 (-0.2051165E-03)
number of electron 674.0000015 magnetization 0.1337326
augmentation part 200.1923936 magnetization 0.0909064
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.314711 electrons x Angstroem
Tr[quadrupol] -14402.644424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002898 eV
added-field ion interaction 11.335326 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30694E-01 rms(broyden)= 0.30694E-01
rms(prec ) = 0.34043E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5156
24.2923 7.4900 2.9561 2.5353 2.5353 1.8738 1.8738 1.2640 1.2640 1.0083
1.0083 0.8912 0.8912 0.6780 0.6780 0.7692 0.6428 0.6428 0.5872 0.4775
0.3570 0.3570 0.3688 0.3577 0.1382 0.3203 0.3020 0.2787 0.2564 0.2518
0.2518 0.2413 0.2072 0.2008 0.1926 0.1635 0.1709 0.1670 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.98461122
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -399810.43345772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.88109656
PAW double counting = 62381.57248598 -60761.29806336
entropy T*S EENTRO = 0.00250560
eigenvalues EBANDS = -2642.59691440
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92651944 eV
energy without entropy = -416.92902504 energy(sigma->0) = -416.92735464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12267
total energy-change (2. order) :-0.9125148E-01 (-0.5594725E-03)
number of electron 674.0000015 magnetization 0.0163640
augmentation part 200.1910994 magnetization 0.0090568
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.310471 electrons x Angstroem
Tr[quadrupol] -14402.318992
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002820 eV
added-field ion interaction 11.182602 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25737E-01 rms(broyden)= 0.25736E-01
rms(prec ) = 0.29774E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5341
24.4318 8.4651 2.9979 2.6485 2.6485 1.8534 1.8534 1.3914 1.3914 1.0368
1.0368 0.8830 0.8830 0.6780 0.6780 0.8042 0.6662 0.6298 0.6298 0.5647
0.3570 0.3570 0.4593 0.3758 0.3436 0.1382 0.3167 0.3019 0.2762 0.2536
0.2536 0.2415 0.2484 0.2072 0.2008 0.1926 0.1709 0.1635 0.1670 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.83196466
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -399804.00285070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78387979
PAW double counting = 62382.71103781 -60762.46863408
entropy T*S EENTRO = 0.00260684
eigenvalues EBANDS = -2648.83699192
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01777092 eV
energy without entropy = -417.02037776 energy(sigma->0) = -417.01863987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11687
total energy-change (2. order) :-0.6253526E-01 (-0.2568868E-03)
number of electron 674.0000015 magnetization -0.0707815
augmentation part 200.1882871 magnetization -0.0563578
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.300364 electrons x Angstroem
Tr[quadrupol] -14402.211742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002639 eV
added-field ion interaction 10.818558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21846E-01 rms(broyden)= 0.21846E-01
rms(prec ) = 0.26569E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5523
24.5566 9.3927 3.0805 3.0805 2.5447 1.8716 1.8716 1.3738 1.3738 1.0663
1.0663 0.9271 0.9271 0.8717 0.8717 0.6780 0.6780 0.6338 0.6338 0.5888
0.3570 0.3570 0.4724 0.3908 0.3635 0.1382 0.3261 0.3109 0.3020 0.2747
0.2546 0.2520 0.2414 0.2478 0.2072 0.2008 0.1926 0.1709 0.1635 0.1670
0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.46810060
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -399802.30145014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.72143184
PAW double counting = 62382.05719189 -60761.82288821
entropy T*S EENTRO = 0.00251751
eigenvalues EBANDS = -2650.16642635
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08030618 eV
energy without entropy = -417.08282369 energy(sigma->0) = -417.08114535
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11674
total energy-change (2. order) :-0.4968603E-01 (-0.1847592E-03)
number of electron 674.0000015 magnetization -0.0997211
augmentation part 200.1824670 magnetization -0.0672188
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.278287 electrons x Angstroem
Tr[quadrupol] -14402.304856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002266 eV
added-field ion interaction 10.023388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15870E-01 rms(broyden)= 0.15869E-01
rms(prec ) = 0.19933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5671
24.6391 10.0704 3.3293 3.3293 2.1718 2.1718 1.8602 1.8602 1.1275 1.0802
1.0802 1.0139 1.0139 0.8699 0.8699 0.6780 0.6780 0.6457 0.6457 0.5863
0.5863 0.3570 0.3570 0.4711 0.3736 0.3531 0.1382 0.3194 0.3055 0.3006
0.2736 0.2542 0.2523 0.2414 0.2473 0.2072 0.2008 0.1926 0.1709 0.1635
0.1670 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.67330488
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -399805.31340578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67677916
PAW double counting = 62380.00226380 -60759.76487669
entropy T*S EENTRO = 0.00234902
eigenvalues EBANDS = -2646.36762327
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12999222 eV
energy without entropy = -417.13234124 energy(sigma->0) = -417.13077522
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10928
total energy-change (2. order) :-0.2298566E-01 (-0.5551893E-04)
number of electron 674.0000015 magnetization -0.0866584
augmentation part 200.1791129 magnetization -0.0483368
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.263342 electrons x Angstroem
Tr[quadrupol] -14402.421380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002029 eV
added-field ion interaction 9.485108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12024E-01 rms(broyden)= 0.12023E-01
rms(prec ) = 0.14613E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5740
24.6475 10.5308 3.5078 3.5078 2.3823 2.3823 1.8297 1.8297 1.1751 1.1228
1.1228 1.0122 1.0122 0.8919 0.8919 0.6780 0.6780 0.6495 0.6495 0.6342
0.6342 0.3570 0.3570 0.4762 0.4014 0.3764 0.3483 0.1382 0.3201 0.3034
0.2958 0.2733 0.2535 0.2531 0.2414 0.2470 0.2072 0.2008 0.1926 0.1635
0.1709 0.1670 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.13526134
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -399808.51160154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66075182
PAW double counting = 62377.16291113 -60756.90502362
entropy T*S EENTRO = 0.00233655
eigenvalues EBANDS = -2642.65883023
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15297788 eV
energy without entropy = -417.15531443 energy(sigma->0) = -417.15375673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11177
total energy-change (2. order) :-0.2394075E-01 (-0.4972282E-04)
number of electron 674.0000015 magnetization -0.0519994
augmentation part 200.1755448 magnetization -0.0180509
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.247405 electrons x Angstroem
Tr[quadrupol] -14402.597418
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001791 eV
added-field ion interaction 9.649255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95736E-02 rms(broyden)= 0.95730E-02
rms(prec ) = 0.11233E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5744
24.5985 10.8071 3.6582 3.6582 2.5353 2.5353 1.8306 1.8306 1.2600 1.1975
1.1975 1.0156 1.0156 0.8418 0.8418 0.6780 0.6780 0.7139 0.7139 0.6551
0.6551 0.5324 0.3570 0.3570 0.4681 0.3809 0.3600 0.1382 0.3270 0.3120
0.3036 0.2842 0.2718 0.2545 0.2521 0.2414 0.2472 0.2072 0.2008 0.1926
0.1635 0.1709 0.1670 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.29964718
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -399812.43871315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64858130
PAW double counting = 62374.52417076 -60754.23890048
entropy T*S EENTRO = 0.00233158
eigenvalues EBANDS = -2638.93525248
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17691863 eV
energy without entropy = -417.17925021 energy(sigma->0) = -417.17769582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10895
total energy-change (2. order) :-0.1565816E-01 (-0.2919061E-04)
number of electron 674.0000015 magnetization -0.0279968
augmentation part 200.1730953 magnetization -0.0042408
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.234858 electrons x Angstroem
Tr[quadrupol] -14402.736952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001614 eV
added-field ion interaction 9.860604 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77898E-02 rms(broyden)= 0.77893E-02
rms(prec ) = 0.95695E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5767
24.4967 11.1532 2.9613 2.6426 2.6426 1.8359 1.8359 1.2441 1.2441 1.0759
1.0759 0.8028 0.8028 0.6718 0.6718 0.6774 0.5903 0.4956 0.4956 0.4136
0.4136 0.4295 0.3715 0.3444 0.1637 0.1677 0.1677 0.1668 0.1708 0.1918
0.1975 0.3109 0.3109 0.2992 0.2749 0.2614 0.2551 0.2428 0.2493 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.51117279
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -399815.50708899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64368510
PAW double counting = 62373.36444377 -60753.06131494
entropy T*S EENTRO = 0.00234191
eigenvalues EBANDS = -2636.10703310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19257679 eV
energy without entropy = -417.19491870 energy(sigma->0) = -417.19335742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9923
total energy-change (2. order) :-0.7603717E-02 (-0.1180693E-04)
number of electron 674.0000015 magnetization -0.0172202
augmentation part 200.1726530 magnetization -0.0028784
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.231147 electrons x Angstroem
Tr[quadrupol] -14402.745173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001563 eV
added-field ion interaction 9.704795 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62519E-02 rms(broyden)= 0.62516E-02
rms(prec ) = 0.91335E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5810
24.4809 11.6180 3.0290 2.7212 2.7212 1.8396 1.8396 1.4367 1.4367 1.1280
1.1280 0.7958 0.7958 0.7112 0.7112 0.6791 0.6791 0.4126 0.4126 0.4941
0.4941 0.4927 0.3927 0.3667 0.3411 0.1636 0.1668 0.1679 0.1740 0.1711
0.1918 0.1973 0.3161 0.3022 0.2999 0.2739 0.2549 0.2486 0.2461 0.2461
0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.35541423
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -399815.97273665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64215835
PAW double counting = 62371.39789860 -60751.06944225
entropy T*S EENTRO = 0.00243075
eigenvalues EBANDS = -2635.51712021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20018050 eV
energy without entropy = -417.20261125 energy(sigma->0) = -417.20099075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9214
total energy-change (2. order) :-0.4729028E-02 (-0.9449987E-05)
number of electron 674.0000015 magnetization -0.0094000
augmentation part 200.1728840 magnetization -0.0007948
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.226961 electrons x Angstroem
Tr[quadrupol] -14402.844577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001507 eV
added-field ion interaction 10.883373 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45670E-02 rms(broyden)= 0.45669E-02
rms(prec ) = 0.64755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5820
24.4579 11.9505 3.2429 2.7730 2.7730 1.8267 1.8267 1.6388 1.6388 1.1506
1.1506 0.8107 0.8107 0.7881 0.7881 0.6456 0.6456 0.4012 0.4012 0.5164
0.4927 0.4927 0.4790 0.3788 0.3597 0.1635 0.1710 0.1671 0.1666 0.1841
0.1951 0.1929 0.3337 0.3073 0.3073 0.2967 0.2729 0.2573 0.2513 0.2472
0.2447 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.53404884
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -399816.97367034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64066865
PAW double counting = 62372.10703707 -60751.78477438
entropy T*S EENTRO = 0.00246843
eigenvalues EBANDS = -2635.69190447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20490953 eV
energy without entropy = -417.20737796 energy(sigma->0) = -417.20573234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8519
total energy-change (2. order) :-0.2211426E-02 (-0.5775507E-05)
number of electron 674.0000015 magnetization -0.0062238
augmentation part 200.1731044 magnetization -0.0013300
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.223163 electrons x Angstroem
Tr[quadrupol] -14402.739574
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001457 eV
added-field ion interaction 8.037917 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32206E-02 rms(broyden)= 0.32204E-02
rms(prec ) = 0.43295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5716
24.4276 12.0853 3.5129 2.7036 2.7036 1.8193 1.8193 1.8628 1.7202 1.1277
1.1277 0.8495 0.8495 0.8442 0.8442 0.5597 0.5597 0.5991 0.5991 0.5191
0.5191 0.3877 0.3877 0.4152 0.3779 0.3547 0.1860 0.1963 0.1934 0.1635
0.1710 0.1671 0.1666 0.3202 0.3202 0.3047 0.2970 0.2731 0.2539 0.2539
0.2471 0.2447 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.68864269
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -399817.90138618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64062064
PAW double counting = 62372.54709442 -60752.22953612
entropy T*S EENTRO = 0.00247940
eigenvalues EBANDS = -2631.91625249
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20712096 eV
energy without entropy = -417.20960036 energy(sigma->0) = -417.20794742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7290
total energy-change (2. order) :-0.6788593E-03 (-0.1968178E-05)
number of electron 674.0000015 magnetization -0.0039868
augmentation part 200.1735342 magnetization -0.0005079
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.221121 electrons x Angstroem
Tr[quadrupol] -14402.769369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001430 eV
added-field ion interaction 7.964378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20499E-02 rms(broyden)= 0.20497E-02
rms(prec ) = 0.26660E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5650
24.4090 12.1856 3.6650 2.8355 2.4311 2.2416 1.8213 1.8213 1.4408 1.2907
1.1033 1.1033 0.8559 0.8559 0.6486 0.6486 0.7269 0.6933 0.6933 0.5138
0.5017 0.5017 0.3877 0.3877 0.3946 0.3710 0.3471 0.1876 0.1947 0.1947
0.1635 0.1709 0.1671 0.1666 0.3182 0.3059 0.3059 0.2936 0.2729 0.2543
0.2543 0.2471 0.2444 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.61512962
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -399818.60747685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64074249
PAW double counting = 62372.66489568 -60752.34899375
entropy T*S EENTRO = 0.00247701
eigenvalues EBANDS = -2631.13579069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20779982 eV
energy without entropy = -417.21027683 energy(sigma->0) = -417.20862549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6500
total energy-change (2. order) :-0.1997430E-03 (-0.8301105E-06)
number of electron 674.0000015 magnetization -0.0038901
augmentation part 200.1735580 magnetization -0.0010296
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.220256 electrons x Angstroem
Tr[quadrupol] -14402.785484
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001419 eV
added-field ion interaction 7.933227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15500E-02 rms(broyden)= 0.15499E-02
rms(prec ) = 0.19821E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4815
21.0706 11.0066 3.1876 2.3858 2.1675 1.6020 1.6020 1.8572 1.6301 1.1737
0.7138 0.7138 0.7929 0.7929 0.7910 0.6420 0.5860 0.4985 0.4488 0.4488
0.1248 0.3994 0.3768 0.3809 0.3393 0.1975 0.1906 0.1710 0.1626 0.1665
0.1670 0.3148 0.3074 0.2967 0.2897 0.2735 0.2531 0.2416 0.2482 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.58398978
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -399818.98687587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64096340
PAW double counting = 62372.61270234 -60752.29583769
entropy T*S EENTRO = 0.00247608
eigenvalues EBANDS = -2630.72663427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20799956 eV
energy without entropy = -417.21047564 energy(sigma->0) = -417.20882492
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6451
total energy-change (2. order) : 0.1420573E-03 (-0.5956997E-06)
number of electron 674.0000015 magnetization -0.0024197
augmentation part 200.1735289 magnetization 0.0005780
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.219045 electrons x Angstroem
Tr[quadrupol] -14402.842737
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001404 eV
added-field ion interaction 8.543145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87964E-03 rms(broyden)= 0.87931E-03
rms(prec ) = 0.97730E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4740
21.0945 11.1777 3.3829 2.4115 2.1447 1.6255 1.6255 1.7419 1.7017 1.2760
0.9396 0.7315 0.7315 0.7624 0.7624 0.7286 0.5869 0.5599 0.4735 0.4735
0.1248 0.4054 0.4054 0.3785 0.1975 0.1906 0.1710 0.1626 0.1665 0.1670
0.3472 0.3298 0.3138 0.2992 0.2917 0.2875 0.2736 0.2535 0.2416 0.2482
0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.19392365
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -399819.56722754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64231563
PAW double counting = 62372.56365773 -60752.24605326
entropy T*S EENTRO = 0.00248466
eigenvalues EBANDS = -2630.75817504
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20785750 eV
energy without entropy = -417.21034216 energy(sigma->0) = -417.20868572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5368
total energy-change (2. order) :-0.1896575E-03 (-0.3620844E-06)
number of electron 674.0000015 magnetization -0.0005557
augmentation part 200.1734949 magnetization 0.0018662
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.218539 electrons x Angstroem
Tr[quadrupol] -14402.883011
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001397 eV
added-field ion interaction 9.175469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56820E-03 rms(broyden)= 0.56775E-03
rms(prec ) = 0.61390E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4709
21.1821 11.3130 3.4870 2.4663 2.1014 1.6202 1.6202 1.7362 1.7362 1.5256
1.0734 0.8408 0.7377 0.7377 0.7428 0.7428 0.6042 0.5849 0.5215 0.5215
0.4467 0.1195 0.3873 0.3873 0.3739 0.1970 0.1906 0.1627 0.1709 0.1665
0.1669 0.3431 0.3180 0.3180 0.2954 0.2954 0.2416 0.2536 0.2462 0.2483
0.2741 0.2790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.82625465
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -399819.74839363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64255134
PAW double counting = 62372.53278458 -60752.21410984
entropy T*S EENTRO = 0.00247602
eigenvalues EBANDS = -2631.21082696
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20804716 eV
energy without entropy = -417.21052318 energy(sigma->0) = -417.20887250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4891
total energy-change (2. order) :-0.1600937E-03 (-0.2998154E-06)
number of electron 674.0000015 magnetization -0.0002139
augmentation part 200.1734598 magnetization 0.0015598
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.218106 electrons x Angstroem
Tr[quadrupol] -14402.922788
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001392 eV
added-field ion interaction 9.808018 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42390E-03 rms(broyden)= 0.42332E-03
rms(prec ) = 0.48130E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4759
21.3460 11.4584 3.5537 2.6066 2.0443 2.0443 2.0049 1.5532 1.5532 1.5985
1.1321 0.9413 0.7409 0.7409 0.7379 0.7379 0.6795 0.5929 0.5929 0.5406
0.1131 0.4327 0.4164 0.3861 0.3775 0.3775 0.1971 0.1906 0.1628 0.1708
0.1665 0.1668 0.3433 0.3183 0.3141 0.2961 0.2926 0.2416 0.2536 0.2482
0.2462 0.2739 0.2758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.45880894
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -399819.92715116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64277279
PAW double counting = 62372.56322479 -60752.24405864
entropy T*S EENTRO = 0.00247964
eigenvalues EBANDS = -2631.66550029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20820725 eV
energy without entropy = -417.21068689 energy(sigma->0) = -417.20903380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4857
total energy-change (2. order) :-0.1915782E-03 (-0.3095958E-06)
number of electron 674.0000015 magnetization -0.0002538
augmentation part 200.1734545 magnetization 0.0012131
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.217759 electrons x Angstroem
Tr[quadrupol] -14402.959943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001387 eV
added-field ion interaction 10.442127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31737E-03 rms(broyden)= 0.31661E-03
rms(prec ) = 0.34773E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
21.3808 11.5147 3.6000 2.7506 2.1491 2.1491 2.0495 1.5444 1.5444 1.6641
1.1593 1.0462 0.7373 0.7373 0.8241 0.7129 0.7129 0.6005 0.6005 0.5441
0.4915 0.4703 0.1177 0.3967 0.3738 0.3738 0.3745 0.1968 0.1910 0.1630
0.1708 0.1667 0.1664 0.3424 0.3193 0.3096 0.2963 0.2925 0.2415 0.2534
0.2482 0.2462 0.2739 0.2738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.09292195
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -399820.05235398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64267765
PAW double counting = 62372.62146192 -60752.30230042
entropy T*S EENTRO = 0.00247918
eigenvalues EBANDS = -2632.17450180
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20839883 eV
energy without entropy = -417.21087801 energy(sigma->0) = -417.20922522
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3738
total energy-change (2. order) :-0.1344083E-03 (-0.1434725E-06)
number of electron 674.0000015 magnetization 0.0001740
augmentation part 200.1734718 magnetization 0.0014467
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.217572 electrons x Angstroem
Tr[quadrupol] -14402.993528
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001385 eV
added-field ion interaction 11.082299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29839E-03 rms(broyden)= 0.29759E-03
rms(prec ) = 0.34477E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3780
16.2953 11.3100 2.8060 2.8060 2.3945 2.1956 1.8764 1.2774 1.0466 1.0466
0.9942 0.9942 0.8489 0.7306 0.6680 0.5735 0.5735 0.5553 0.4933 0.1204
0.4246 0.3880 0.1982 0.1635 0.1705 0.1665 0.1661 0.3554 0.3554 0.3365
0.3214 0.3214 0.3074 0.2960 0.2388 0.2616 0.2494 0.2465 0.2742 0.2722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.73309684
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -399820.09189770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64255686
PAW double counting = 62372.65515355 -60752.33613303
entropy T*S EENTRO = 0.00247864
eigenvalues EBANDS = -2632.77500508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20853324 eV
energy without entropy = -417.21101188 energy(sigma->0) = -417.20935945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) :-0.1147840E-03 (-0.1074017E-06)
number of electron 674.0000015 magnetization 0.0006282
augmentation part 200.1734624 magnetization 0.0016410
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.217385 electrons x Angstroem
Tr[quadrupol] -14403.027367
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001383 eV
added-field ion interaction 11.721405 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28555E-03 rms(broyden)= 0.28472E-03
rms(prec ) = 0.35846E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3806
16.3426 11.3153 3.0445 3.0445 2.3319 2.3319 1.8789 1.3749 1.0355 1.0355
1.1859 1.1263 0.8251 0.7509 0.6703 0.6430 0.5658 0.5658 0.5231 0.1196
0.4475 0.1983 0.1635 0.1705 0.1664 0.1661 0.3943 0.3689 0.3689 0.3460
0.3217 0.3217 0.3179 0.3001 0.2957 0.2388 0.2617 0.2492 0.2465 0.2742
0.2734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.37220526
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -399820.14241291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64252266
PAW double counting = 62372.67697929 -60752.35803691
entropy T*S EENTRO = 0.00247820
eigenvalues EBANDS = -2633.36360028
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20864802 eV
energy without entropy = -417.21112623 energy(sigma->0) = -417.20947409
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3671
total energy-change (2. order) :-0.8968750E-04 (-0.1059451E-06)
number of electron 674.0000015 magnetization 0.0006740
augmentation part 200.1734491 magnetization 0.0014197
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.217048 electrons x Angstroem
Tr[quadrupol] -14403.095719
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001378 eV
added-field ion interaction 12.998390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26009E-03 rms(broyden)= 0.25918E-03
rms(prec ) = 0.33278E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3819
16.3479 11.3135 3.8965 2.6825 2.3971 2.3971 1.8758 1.6782 1.2392 1.0720
1.0720 1.0685 0.7984 0.7984 0.6765 0.6765 0.5581 0.5389 0.5389 0.1171
0.4471 0.4342 0.1981 0.1635 0.1705 0.1665 0.1661 0.3925 0.3756 0.3632
0.3450 0.3228 0.3228 0.3112 0.2389 0.2467 0.2491 0.2964 0.2601 0.2664
0.2742 0.2849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.64919436
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -399820.23008145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64255728
PAW double counting = 62372.68514962 -60752.36623253
entropy T*S EENTRO = 0.00247755
eigenvalues EBANDS = -2634.55301922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20873771 eV
energy without entropy = -417.21121526 energy(sigma->0) = -417.20956356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3709
total energy-change (2. order) :-0.7113054E-04 (-0.1015560E-06)
number of electron 674.0000015 magnetization -0.0009482
augmentation part 200.1734410 magnetization -0.0003984
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.216765 electrons x Angstroem
Tr[quadrupol] -14403.163715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001375 eV
added-field ion interaction 14.274984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17440E-03 rms(broyden)= 0.17303E-03
rms(prec ) = 0.20921E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3890
16.4469 11.2910 4.3856 2.5827 2.5827 2.4749 1.9630 1.8736 1.2617 1.0478
1.0478 0.9284 0.9284 0.8825 0.7576 0.6661 0.5991 0.5991 0.5682 0.5393
0.1190 0.4496 0.1633 0.1705 0.1665 0.1661 0.1969 0.3951 0.3833 0.3634
0.3453 0.3406 0.3116 0.3116 0.3127 0.2953 0.2379 0.2490 0.2467 0.2562
0.2655 0.2807 0.2735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.92579147
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -399820.31175977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64263570
PAW double counting = 62372.67874178 -60752.35981395
entropy T*S EENTRO = 0.00247921
eigenvalues EBANDS = -2635.74809994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20880884 eV
energy without entropy = -417.21128805 energy(sigma->0) = -417.20963524
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3197
total energy-change (2. order) :-0.8246095E-04 (-0.5031842E-07)
number of electron 674.0000015 magnetization -0.0013273
augmentation part 200.1734584 magnetization -0.0005542
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.216622 electrons x Angstroem
Tr[quadrupol] -14403.229977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001373 eV
added-field ion interaction 15.558149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14825E-03 rms(broyden)= 0.14664E-03
rms(prec ) = 0.15205E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3976
16.6348 11.2797 4.9388 2.8717 2.5117 2.3233 2.0517 1.8677 1.3269 1.0461
1.0461 1.1199 1.1199 0.8344 0.7836 0.6432 0.6432 0.5898 0.5522 0.5522
0.5050 0.1082 0.4401 0.3994 0.3835 0.1968 0.1631 0.1706 0.1665 0.1660
0.3624 0.3460 0.3360 0.3147 0.3103 0.2371 0.2467 0.2488 0.2528 0.2635
0.2740 0.2767 0.2955 0.2923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.20895825
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -399820.34539569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64256977
PAW double counting = 62372.64503027 -60752.32616361
entropy T*S EENTRO = 0.00247994
eigenvalues EBANDS = -2636.99758690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20889130 eV
energy without entropy = -417.21137124 energy(sigma->0) = -417.20971795
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2934
total energy-change (2. order) :-0.6229594E-04 (-0.3096261E-07)
number of electron 674.0000015 magnetization 0.0014690
augmentation part 200.1734833 magnetization 0.0021712
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.216971 electrons x Angstroem
Tr[quadrupol] -14402.869074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001377 eV
added-field ion interaction 8.462243 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42039E-03 rms(broyden)= 0.41980E-03
rms(prec ) = 0.60073E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1469
11.3966 5.0212 3.7464 2.7738 2.4688 1.9683 1.8623 1.6972 1.3957 1.0629
1.0060 0.9588 0.9588 0.7176 0.6547 0.6547 0.6618 0.0433 0.5220 0.5154
0.4586 0.4053 0.4053 0.1869 0.1703 0.1662 0.1662 0.3823 0.3547 0.3376
0.2377 0.2480 0.2461 0.2538 0.2740 0.2740 0.2915 0.2979 0.3185 0.3145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.11304856
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -399820.36370095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64256926
PAW double counting = 62372.63541577 -60752.31664434
entropy T*S EENTRO = 0.00248053
eigenvalues EBANDS = -2629.88333910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20895360 eV
energy without entropy = -417.21143413 energy(sigma->0) = -417.20978044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2457
total energy-change (2. order) : 0.9573654E-05 (-0.6653192E-08)
number of electron 674.0000015 magnetization 0.0014690
augmentation part 200.1734833 magnetization 0.0021712
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.217027 electrons x Angstroem
Tr[quadrupol] -14402.671785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001378 eV
added-field ion interaction 4.579265 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.23006948
Ewald energy TEWEN = 349993.01058336
-Hartree energ DENC = -399820.36847761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64271588
PAW double counting = 62372.66660501 -60752.34778397
entropy T*S EENTRO = 0.00247868
eigenvalues EBANDS = -2625.99576817
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20894402 eV
energy without entropy = -417.21142270 energy(sigma->0) = -417.20977025
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -74.0054 2 -74.0041 3 -74.0062 4 -74.0021 5 -74.0008
6 -73.9846 7 -74.0025 8 -74.0005 9 -73.9858 10 -74.0011
11 -74.0029 12 -74.0019 13 -73.9853 14 -74.0000 15 -74.0003
16 -73.9850 17 -74.5086 18 -74.5012 19 -74.5089 20 -74.4925
21 -74.5069 22 -74.4934 23 -74.5026 24 -74.4725 25 -74.5078
26 -74.5104 27 -74.4945 28 -74.4795 29 -74.5227 30 -74.5174
31 -74.4753 32 -74.5183 33 -74.4744 34 -74.4657 35 -74.4872
36 -74.4778 37 -74.4754 38 -74.4808 39 -74.4814 40 -74.4753
41 -74.4757 42 -74.4850 43 -74.4821 44 -74.4809 45 -74.4793
46 -74.4848 47 -74.4814 48 -74.4730 49 -74.0207 50 -73.9514
51 -74.2894 52 -73.9590 53 -73.9540 54 -73.9737 55 -73.9483
56 -73.9889 57 -73.9526 58 -73.9538 59 -73.9694 60 -73.9831
61 -73.9828 62 -73.9671 63 -73.9899 64 -73.9823 65 -41.4994
66 -41.2622 67 -40.0279 68 -40.7980 69 -78.1590 70 -77.3286
71 -75.7592 72 -76.0593 73 -94.1536
E-fermi : -0.3132 XC(G=0): -5.1465 alpha+bet : -5.3770
Fermi energy: -0.3131565849
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2508 1.00000
2 -22.5901 1.00000
3 -21.6585 1.00000
4 -20.5426 1.00000
5 -10.3590 1.00000
6 -10.1421 1.00000
7 -9.9384 1.00000
8 -9.6679 1.00000
9 -8.5879 1.00000
10 -8.1094 1.00000
11 -8.1039 1.00000
12 -8.1023 1.00000
13 -8.0987 1.00000
14 -8.0924 1.00000
15 -8.0912 1.00000
16 -7.7925 1.00000
17 -7.4586 1.00000
18 -7.4074 1.00000
19 -7.1990 1.00000
20 -7.1685 1.00000
21 -7.1644 1.00000
22 -7.1133 1.00000
23 -7.0254 1.00000
24 -7.0231 1.00000
25 -7.0223 1.00000
26 -7.0176 1.00000
27 -7.0155 1.00000
28 -7.0136 1.00000
29 -7.0124 1.00000
30 -7.0103 1.00000
31 -6.8550 1.00000
32 -6.5637 1.00000
33 -6.5599 1.00000
34 -6.5538 1.00000
35 -6.2792 1.00000
36 -6.2693 1.00000
37 -6.2686 1.00000
38 -6.2629 1.00000
39 -6.2585 1.00000
40 -6.2560 1.00000
41 -6.2542 1.00000
42 -6.2514 1.00000
43 -6.2498 1.00000
44 -6.2491 1.00000
45 -6.2488 1.00000
46 -6.2466 1.00000
47 -6.2460 1.00000
48 -6.2437 1.00000
49 -6.2411 1.00000
50 -6.2044 1.00000
51 -6.1632 1.00000
52 -6.1612 1.00000
53 -6.1539 1.00000
54 -6.1138 1.00000
55 -6.1076 1.00000
56 -6.1013 1.00000
57 -6.0981 1.00000
58 -6.0937 1.00000
59 -6.0898 1.00000
60 -6.0440 1.00000
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spin component 2
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337 -0.4750 1.00002
338 -0.4719 1.00003
339 -0.4695 1.00005
340 -0.4464 1.00054
341 -0.4384 1.00113
342 -0.4325 1.00189
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344 -0.2098 -0.00640
345 -0.2025 -0.00378
346 -0.2003 -0.00320
347 -0.1936 -0.00185
348 -0.1902 -0.00139
349 -0.1717 -0.00023
350 -0.1471 -0.00001
351 -0.1461 -0.00001
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380 2.5250 0.00000
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382 2.6355 0.00000
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384 2.9739 0.00000
385 2.9778 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
-6.740 0.000 -0.001 -0.012 0.000 -6.836 0.000 -0.001
0.000 -6.627 -0.000 0.001 -0.012 0.000 -6.726 -0.000
-0.001 -0.000 -6.618 0.000 0.001 -0.001 -0.000 -6.717
-0.012 0.001 0.000 -6.629 0.000 -0.012 0.001 0.000
0.000 -0.012 0.001 0.000 -6.740 0.000 -0.012 0.001
-6.836 0.000 -0.001 -0.012 0.000 -6.915 0.000 -0.001
0.000 -6.726 -0.000 0.001 -0.012 0.000 -6.808 -0.000
-0.001 -0.000 -6.717 0.000 0.001 -0.001 -0.000 -6.800
-0.012 0.001 0.000 -6.727 0.000 -0.012 0.001 0.000
0.000 -0.012 0.001 0.000 -6.836 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
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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) -37.67287
E6 (eV) : -19.9047
E8 (eV) : -17.7682
% E8 : 47.16
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65218 1353.65218 1353.65218
Ewald 385578.11062384801.06714************ -212.23930 353.36774 159.01152
Hartree395716.40928395115.22590************ -79.34848 229.91748 188.87945
E(xc) -2991.79909 -2992.55860 -3011.15040 -0.52283 0.45297 -0.18025
Local ************************799221.79639 262.67697 -574.83924 -359.13355
n-local 311.86761 311.00604 249.17427 -0.68517 0.87566 -1.01704
augment 3336.25309 3337.47955 3449.06186 1.35537 -0.90779 0.66345
Kinetic 9859.08557 9865.98988 10170.95732 28.26313 -8.02646 12.25330
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.64259 -39.57798 -26.56847 -0.00050 -0.01916 -0.03440
-------------------------------------------------------------------------------------
Total -62.48425 -61.73831 9.18894 -0.50081 0.82120 0.44248
in kB -32.37040 -31.98396 4.76040 -0.25945 0.42543 0.22923
external pressure = -19.86 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.779E+00 -.311E+02 -.262E+04 0.807E+00 0.311E+02 0.262E+04 -.259E-01 0.285E-01 0.950E+00 0.279E-03 0.787E-04 0.492E-02
-.105E+02 -.205E+02 -.262E+04 0.105E+02 0.205E+02 0.262E+04 0.374E-01 -.832E-03 0.977E+00 0.596E-03 0.281E-04 0.493E-02
-.443E+02 0.915E+02 -.268E+03 0.481E+02 -.989E+02 0.266E+03 -.366E+01 0.716E+01 0.182E+01 -.407E-04 0.187E-04 -.349E-03
-.448E+02 -.646E+02 -.244E+03 0.486E+02 0.705E+02 0.239E+03 -.354E+01 -.554E+01 0.468E+01 -.397E-04 -.841E-05 -.318E-03
-.355E+02 0.828E+00 -.314E+03 0.420E+02 -.445E+00 0.316E+03 -.679E+01 -.388E+00 -.191E+01 -.743E-04 -.468E-05 -.380E-03
0.558E+02 -.769E+02 -.326E+03 -.597E+02 0.841E+02 0.328E+03 0.382E+01 -.713E+01 -.169E+01 0.216E-04 -.622E-04 -.406E-03
0.887E+01 0.320E+02 -.167E+04 -.375E+02 -.254E+02 0.169E+04 0.281E+02 -.664E+01 -.268E+02 -.191E-03 -.497E-05 -.232E-02
0.138E+03 0.637E+02 -.186E+04 -.155E+03 -.101E+03 0.186E+04 0.165E+02 0.373E+02 0.558E+01 -.105E-03 0.175E-04 -.241E-02
-.329E+03 0.390E+02 -.145E+04 0.379E+03 -.437E+02 0.144E+04 -.492E+02 0.528E+01 0.587E+01 -.164E-03 -.496E-04 -.256E-02
0.141E+03 -.239E+03 -.144E+04 -.165E+03 0.281E+03 0.146E+04 0.237E+02 -.391E+02 -.225E+02 -.566E-04 -.129E-03 -.263E-02
0.935E+02 0.153E+03 -.145E+04 -.993E+02 -.163E+03 0.146E+04 0.571E+01 0.759E+01 -.236E+01 -.967E-04 0.895E-05 -.251E-02
-----------------------------------------------------------------------------------------------
-.146E+02 0.142E+01 0.371E+02 -.313E-12 0.256E-12 0.150E-10 0.146E+02 -.142E+01 -.377E+02 -.723E-03 -.192E-03 0.594E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08677 6.40110 29.05008 -0.007261 0.006905 -0.206347
9.70098 8.80135 29.05005 -0.001662 -0.003330 -0.208548
8.31520 6.40110 29.05009 0.004601 0.006835 -0.204133
6.92925 8.80145 29.04968 -0.002045 0.003828 -0.237767
12.47260 4.00059 29.05020 -0.011673 -0.003591 -0.200978
11.08660 1.60018 29.04969 -0.023991 -0.007500 -0.239579
9.70097 4.00061 29.04971 -0.002560 -0.001538 -0.235937
2.77157 1.60025 29.05016 -0.010283 -0.001446 -0.203546
15.24441 8.80168 29.04976 -0.002781 0.024386 -0.231886
13.85852 6.40120 29.05016 -0.005265 0.016919 -0.201922
12.47273 8.80146 29.04975 0.000025 0.004862 -0.233795
5.54342 6.40118 29.05015 0.001422 0.014474 -0.200158
8.31534 1.60016 29.04970 0.018499 -0.007782 -0.237662
6.92939 4.00062 29.05015 0.011058 -0.000834 -0.201317
5.54350 1.60017 29.05017 0.009111 -0.006852 -0.201713
4.15751 4.00066 29.04995 -0.002728 0.002349 -0.220967
12.47260 7.20080 2.26509 -0.007109 -0.026592 0.183988
11.08699 4.80082 2.26501 0.014763 0.009192 0.177302
9.70098 7.20100 2.26564 0.002598 -0.009907 0.231043
2.77220 4.80021 2.26654 0.049657 -0.046224 0.307671
11.08660 9.60141 2.26504 -0.018586 -0.007619 0.178806
4.15725 2.40089 2.26632 -0.021562 0.049401 0.287912
8.31532 9.60150 2.26489 0.020377 -0.000438 0.166806
1.38680 2.40083 2.26581 0.088067 0.041886 0.243145
8.31518 4.80089 2.26486 0.007891 0.015577 0.166133
6.92940 7.20108 2.26494 0.016505 -0.003725 0.172077
5.54273 4.80034 2.26599 -0.056442 -0.034966 0.263600
4.15747 7.20022 2.26533 -0.002063 -0.078466 0.206635
9.70121 2.40001 2.26497 0.021984 -0.031397 0.172939
8.31528 0.00009 2.26496 0.018030 0.012205 0.174044
6.92848 2.40060 2.26527 -0.064207 0.022133 0.200579
11.08681 0.00015 2.26480 -0.002749 0.015749 0.160969
5.53363 3.19800 4.53582 -0.001730 0.005193 0.007264
4.15968 5.58854 4.54167 0.001771 -0.004358 0.015978
2.78469 3.20182 4.55026 0.002415 0.002338 0.010682
12.47320 5.59675 4.52360 0.004040 -0.004476 0.026235
6.93536 0.79630 4.51691 -0.000825 0.006024 0.028489
11.09121 7.99602 4.52118 0.006019 0.006553 0.019448
4.15883 0.79085 4.52110 0.001024 0.010060 0.028592
13.86376 7.99711 4.51597 0.001844 0.000168 0.028966
9.70251 5.59314 4.52461 0.001206 -0.008695 0.018209
8.32175 3.18909 4.51063 -0.003875 -0.002029 0.027427
6.93388 5.60019 4.51730 -0.005992 -0.008065 0.025667
11.09179 3.19302 4.51672 -0.000898 -0.002739 0.030993
8.31566 7.99582 4.52256 -0.007422 0.006056 0.020304
1.38571 0.79724 4.51619 -0.001452 0.004752 0.025643
5.54188 7.99998 4.51366 -0.003481 -0.000615 0.030725
9.70352 0.79447 4.52739 0.002017 0.005311 0.020152
6.95724 3.98591 6.78092 -0.009782 0.014586 0.042985
5.55643 1.56506 6.81351 -0.008058 0.016740 0.003979
4.15928 3.98153 6.88509 0.006927 -0.003883 -0.134372
8.32278 1.58477 6.83386 0.001436 0.004376 -0.008789
5.55897 6.40883 6.81145 -0.005038 -0.025545 0.012911
15.24820 8.79106 6.82703 0.003439 0.008024 -0.018854
13.85101 6.40494 6.82003 0.007085 -0.012765 -0.007140
12.47860 8.78770 6.82427 -0.003709 -0.000640 -0.020122
2.76597 1.56620 6.81628 0.009177 0.016387 0.000358
12.45433 3.99074 6.82031 0.017090 -0.001914 -0.007748
11.08909 1.58736 6.82667 -0.007662 -0.004480 -0.012975
9.70837 3.98793 6.82895 -0.008250 0.003319 -0.014539
9.70509 8.78233 6.82545 -0.004560 0.001016 -0.018104
8.32324 6.39095 6.83747 -0.007584 -0.008887 0.005457
6.93273 8.78815 6.82355 0.001539 -0.002211 -0.020687
11.08677 6.39076 6.82797 -0.001676 -0.000709 -0.018436
7.22258 3.38774 9.60622 0.156648 -0.214436 -0.024178
7.21877 4.89158 9.25084 0.212210 0.321729 -0.480340
5.18423 4.14135 9.39031 -0.356338 -0.003718 -0.140010
3.78793 4.90956 9.32064 -0.024246 0.003524 0.038404
6.77739 4.23156 9.82990 -0.614870 -0.029506 -1.885920
4.21536 4.05348 9.11707 0.057393 -0.004043 0.118914
8.47442 4.46463 11.73497 0.985847 0.623109 0.111845
6.44312 5.70035 12.50199 -0.357897 2.017362 0.219512
7.04838 4.55789 11.91099 -0.085402 -2.707406 2.065678
-----------------------------------------------------------------------------------
total drift: 0.000185 0.000344 0.002891
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.8818122515 eV
energy without entropy= -454.8842909296 energy(sigma->0) = -454.88263848
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.204 7.798
2 0.376 0.217 7.204 7.798
3 0.377 0.217 7.204 7.797
4 0.376 0.217 7.204 7.798
5 0.376 0.217 7.204 7.797
6 0.376 0.217 7.206 7.799
7 0.376 0.217 7.204 7.798
8 0.376 0.217 7.204 7.798
9 0.376 0.217 7.206 7.799
10 0.376 0.217 7.204 7.798
11 0.376 0.217 7.204 7.798
12 0.376 0.217 7.204 7.798
13 0.376 0.217 7.206 7.799
14 0.376 0.217 7.204 7.798
15 0.376 0.217 7.204 7.798
16 0.377 0.217 7.204 7.798
17 0.367 0.277 7.198 7.842
18 0.367 0.276 7.199 7.842
19 0.367 0.276 7.198 7.841
20 0.366 0.275 7.198 7.839
21 0.367 0.277 7.199 7.842
22 0.366 0.275 7.199 7.840
23 0.367 0.277 7.199 7.843
24 0.366 0.275 7.202 7.843
25 0.367 0.277 7.199 7.843
26 0.367 0.277 7.199 7.843
27 0.366 0.275 7.199 7.840
28 0.366 0.276 7.202 7.844
29 0.367 0.277 7.197 7.842
30 0.367 0.277 7.197 7.841
31 0.366 0.276 7.202 7.844
32 0.367 0.277 7.197 7.842
33 0.366 0.273 7.197 7.835
34 0.365 0.272 7.197 7.833
35 0.365 0.273 7.193 7.831
36 0.365 0.272 7.198 7.836
37 0.365 0.272 7.199 7.837
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.199 7.837
41 0.365 0.271 7.198 7.835
42 0.366 0.274 7.198 7.838
43 0.366 0.273 7.199 7.838
44 0.366 0.273 7.198 7.836
45 0.365 0.272 7.198 7.835
46 0.366 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 0.379 0.224 7.214 7.817
50 0.375 0.213 7.210 7.798
51 0.354 0.239 7.168 7.760
52 0.376 0.215 7.204 7.794
53 0.375 0.215 7.212 7.802
54 0.376 0.215 7.201 7.792
55 0.376 0.214 7.210 7.800
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.208 7.794
58 0.375 0.213 7.208 7.796
59 0.376 0.214 7.202 7.791
60 0.376 0.216 7.201 7.794
61 0.376 0.215 7.201 7.792
62 0.376 0.217 7.203 7.796
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.200 7.792
65 1.150 0.617 0.353 2.120
66 1.149 0.634 0.351 2.134
67 1.129 0.703 0.329 2.162
68 1.167 0.622 0.349 2.138
69 0.148 0.644 0.000 0.792
70 0.147 0.639 0.000 0.786
71 0.154 0.628 0.000 0.782
72 0.155 0.628 0.000 0.782
73 0.524 0.699 0.125 1.348
--------------------------------------------------
tot 29.45 21.54 462.37 513.36
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 -0.000 -0.000 -0.000
2 0.000 -0.000 -0.000 -0.000
3 -0.000 -0.000 -0.000 -0.000
4 0.000 -0.000 -0.000 -0.000
5 0.000 -0.000 -0.000 -0.000
6 -0.000 -0.000 -0.000 -0.000
7 0.000 -0.000 -0.000 -0.000
8 -0.000 -0.000 -0.000 -0.000
9 -0.000 -0.000 -0.000 -0.000
10 0.000 -0.000 -0.000 -0.000
11 0.000 -0.000 0.000 0.000
12 -0.000 -0.000 -0.000 -0.000
13 -0.000 -0.000 -0.000 -0.000
14 -0.000 0.000 -0.000 -0.000
15 -0.000 -0.000 -0.000 -0.000
16 0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 -0.000 0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 0.000 0.000 0.000 0.000
37 -0.000 0.000 -0.000 -0.000
38 0.000 0.000 -0.000 -0.000
39 0.000 0.000 0.000 0.000
40 0.000 0.000 -0.000 -0.000
41 -0.000 0.000 -0.000 -0.000
42 -0.000 0.000 -0.000 -0.000
43 -0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 -0.000 0.000 -0.000 -0.000
48 0.000 0.000 0.000 0.000
49 -0.000 0.000 -0.000 -0.000
50 0.000 0.000 -0.000 -0.000
51 0.000 0.000 -0.000 -0.000
52 0.000 0.000 -0.000 -0.000
53 -0.000 0.000 -0.000 -0.000
54 0.000 0.000 -0.000 -0.000
55 0.000 0.000 -0.000 -0.000
56 0.000 0.000 -0.000 -0.000
57 0.000 0.000 -0.000 -0.000
58 0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 0.000
60 0.000 0.000 -0.000 -0.000
61 0.000 0.000 -0.000 -0.000
62 0.000 0.000 -0.000 -0.000
63 0.000 0.000 -0.000 -0.000
64 0.000 0.000 -0.000 -0.000
65 0.000 -0.000 -0.000 0.000
66 0.000 -0.000 -0.000 0.000
67 0.000 -0.000 -0.000 0.000
68 0.000 0.000 -0.000 0.000
69 -0.000 -0.000 0.000 -0.000
70 -0.000 -0.000 0.000 -0.000
71 -0.000 -0.000 -0.000 -0.000
72 -0.000 -0.000 -0.000 -0.000
73 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5670.867
User time (sec): 4489.853
System time (sec): 1181.014
Elapsed time (sec): 5673.763
Maximum memory used (kb): 219220.
Average memory used (kb): N/A
Minor page faults: 407900
Major page faults: 0
Voluntary context switches: 3320