iterations/neb3_max1_image03_iter1_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.10.02 08:23:33
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 2.77 18 2.77
19 2.77
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 2.77 21 2.77
19 2.77
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 2.77 26 2.77
19 2.77
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 2.77 23 2.77
26 2.77
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 2.77
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 2.77 32 2.77
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 2.77 18 2.77
29 2.77
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 2.77 24 2.77
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 2.77 30 2.77
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 2.77 17 2.77
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 2.77 21 2.77
17 2.77
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 2.77 28 2.77
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 2.77 29 2.77
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 2.77 31 2.77
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 2.77
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 2.77 22 2.77
20 2.77
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 2.77 1 2.77 11 2.77
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 2.77 7 2.77
19 0.500 0.750 0.078- 45 2.77 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 2.77 1 2.77 2 2.77
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 2.77
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 2.77 15 2.77 11 2.77
22 0.250 0.250 0.078- 20 2.77 24 2.77 27 2.77 39 2.77 31 2.77 23 2.77 33 2.77 21 2.77
16 2.77 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 2.77 8 2.77 4 2.77
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 2.77 5 2.77 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 2.77 3 2.77 7 2.77
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 12 2.77 3 2.77 4 2.77
27 0.250 0.500 0.078- 43 2.77 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 16 2.77
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 2.77 12 2.77 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
6 2.77 13 2.77 48 2.77 7 2.77
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 2.77 13 2.77 11 2.77
31 0.500 0.250 0.078- 42 2.76 37 2.77 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77
15 2.77 14 2.77 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 2.77 9 2.77 4 2.77
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 40 2.78 27 2.78 47 2.78 20 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 2.77 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 2.77 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 2.77 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 1.54 67 2.18
66 0.396 0.509 0.318- 69 0.98 65 1.54 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 0.339- 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 0.285 0.593 0.430-
73 0.398 0.476 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
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666655330 0.666673250 0.999939760
0.416665480 0.916662850 0.999938980
0.416665450 0.666673460 0.999940050
0.166660890 0.916670710 0.999929390
0.916658190 0.416663470 0.999942960
0.916649830 0.166661290 0.999929820
0.666664220 0.416664360 0.999930300
0.166657220 0.166666590 0.999942020
0.916651440 0.916688100 0.999931640
0.916653160 0.666680740 0.999942030
0.666662630 0.916671050 0.999931220
0.166659330 0.666679160 0.999941800
0.666682110 0.166659970 0.999930110
0.416673060 0.416665810 0.999941620
0.416673870 0.166660630 0.999942260
0.166660990 0.416668400 0.999936650
0.750002400 0.749972290 0.077948080
0.750003870 0.500003420 0.077945980
0.500001940 0.749987520 0.077962220
0.000053370 0.499955730 0.077985690
0.499984210 0.999989420 0.077946670
0.249957280 0.250039180 0.077980050
0.250011200 0.999996720 0.077942800
0.000045900 0.250034680 0.077966620
0.499995080 0.500008970 0.077941990
0.250008700 0.749993810 0.077944020
0.249968170 0.499965890 0.077971200
0.000028340 0.749926810 0.077954070
0.750026300 0.249970210 0.077944830
0.750002850 0.000007000 0.077944760
0.499935040 0.250016170 0.077952640
0.999987780 0.000011130 0.077940420
0.332581050 0.333071030 0.156123740
0.084166260 0.582047510 0.156324210
0.084435530 0.333469650 0.156619560
0.833588470 0.582903320 0.155701230
0.584080660 0.082933160 0.155470770
0.583996430 0.832783520 0.155618790
0.333930750 0.082365310 0.155614840
0.834015090 0.832898910 0.155438480
0.583869890 0.582528500 0.155737070
0.584522530 0.332145370 0.155255110
0.333783710 0.583262010 0.155484690
0.834165160 0.332554890 0.155464020
0.333665320 0.832763440 0.155666220
0.083471680 0.083032010 0.155446380
0.083261240 0.833198690 0.155358890
0.833853740 0.082742690 0.155832590
0.419958750 0.415129370 0.233399950
0.419677260 0.162995500 0.234523850
0.167814950 0.414677660 0.237000750
0.668161090 0.165053050 0.235225620
0.167658990 0.667487380 0.234452510
0.917541830 0.915586830 0.234991840
0.915773370 0.667078710 0.234749510
0.667909750 0.915239040 0.234896770
0.167922560 0.163114490 0.234619340
0.915516720 0.415636600 0.234758930
0.917538800 0.165324720 0.234978620
0.667994370 0.415341960 0.235057250
0.418028630 0.914679860 0.234937050
0.417921280 0.665620000 0.235348610
0.167665810 0.915286850 0.234872240
0.667191830 0.665597810 0.235024100
0.474950190 0.352886010 0.330661560
0.396359930 0.509358310 0.318467020
0.252025750 0.431314300 0.323235480
0.086001210 0.511305900 0.320818640
0.391078410 0.440725420 0.338532750
0.169118300 0.422157760 0.313802210
0.531681550 0.464817940 0.403909830
0.284681230 0.593109610 0.430313140
0.397998460 0.475505510 0.409784550
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66665533 0.66667325 0.99993976
0.41666548 0.91666285 0.99993898
0.41666545 0.66667346 0.99994005
0.16666089 0.91667071 0.99992939
0.91665819 0.41666347 0.99994296
0.91664983 0.16666129 0.99992982
0.66666422 0.41666436 0.99993030
0.16665722 0.16666659 0.99994202
0.91665144 0.91668810 0.99993164
0.91665316 0.66668074 0.99994203
0.66666263 0.91667105 0.99993122
0.16665933 0.66667916 0.99994180
0.66668211 0.16665997 0.99993011
0.41667306 0.41666581 0.99994162
0.41667387 0.16666063 0.99994226
0.16666099 0.41666840 0.99993665
0.75000240 0.74997229 0.07794808
0.75000387 0.50000342 0.07794598
0.50000194 0.74998752 0.07796222
0.00005337 0.49995573 0.07798569
0.49998421 0.99998942 0.07794667
0.24995728 0.25003918 0.07798005
0.25001120 0.99999672 0.07794280
0.00004590 0.25003468 0.07796662
0.49999508 0.50000897 0.07794199
0.25000870 0.74999381 0.07794402
0.24996817 0.49996589 0.07797120
0.00002834 0.74992681 0.07795407
0.75002630 0.24997021 0.07794483
0.75000285 0.00000700 0.07794476
0.49993504 0.25001617 0.07795264
0.99998778 0.00001113 0.07794042
0.33258105 0.33307103 0.15612374
0.08416626 0.58204751 0.15632421
0.08443553 0.33346965 0.15661956
0.83358847 0.58290332 0.15570123
0.58408066 0.08293316 0.15547077
0.58399643 0.83278352 0.15561879
0.33393075 0.08236531 0.15561484
0.83401509 0.83289891 0.15543848
0.58386989 0.58252850 0.15573707
0.58452253 0.33214537 0.15525511
0.33378371 0.58326201 0.15548469
0.83416516 0.33255489 0.15546402
0.33366532 0.83276344 0.15566622
0.08347168 0.08303201 0.15544638
0.08326124 0.83319869 0.15535889
0.83385374 0.08274269 0.15583259
0.41995875 0.41512937 0.23339995
0.41967726 0.16299550 0.23452385
0.16781495 0.41467766 0.23700075
0.66816109 0.16505305 0.23522562
0.16765899 0.66748738 0.23445251
0.91754183 0.91558683 0.23499184
0.91577337 0.66707871 0.23474951
0.66790975 0.91523904 0.23489677
0.16792256 0.16311449 0.23461934
0.91551672 0.41563660 0.23475893
0.91753880 0.16532472 0.23497862
0.66799437 0.41534196 0.23505725
0.41802863 0.91467986 0.23493705
0.41792128 0.66562000 0.23534861
0.16766581 0.91528685 0.23487224
0.66719183 0.66559781 0.23502410
0.47495019 0.35288601 0.33066156
0.39635993 0.50935831 0.31846702
0.25202575 0.43131430 0.32323548
0.08600121 0.51130590 0.32081864
0.39107841 0.44072542 0.33853275
0.16911830 0.42215776 0.31380221
0.53168155 0.46481794 0.40390983
0.28468123 0.59310961 0.43031314
0.39799846 0.47550551 0.40978455
position of ions in cartesian coordinates (Angst):
11.08681080 6.40108791 29.05065989
9.70100318 8.80137232 29.05063723
8.31519917 6.40108993 29.05066832
6.92927087 8.80144778 29.05035862
12.47265079 4.00060974 29.05075286
11.08668352 1.60020455 29.05037111
9.70099758 4.00061829 29.05038506
2.77161984 1.60025544 29.05072555
15.24443749 8.80161476 29.05042399
13.85855326 6.40115983 29.05072584
12.47274204 8.80145105 29.05041179
5.54343791 6.40114466 29.05071916
8.31530909 1.60019188 29.05037954
6.92937863 4.00063221 29.05071393
5.54349639 1.60019821 29.05073252
4.15753417 4.00065708 29.05056954
12.47263549 7.20088673 2.26457958
11.08696186 4.80080136 2.26451857
9.70098982 7.20103296 2.26499038
2.77207130 4.80034346 2.26567224
11.08666628 9.60143547 2.26453862
4.15733106 2.40076045 2.26550839
8.31528099 9.60150556 2.26442618
1.38656364 2.40071724 2.26511821
8.31517017 4.80085465 2.26440265
6.92937464 7.20109335 2.26446163
5.54290801 4.80044102 2.26525127
4.15749598 7.20045005 2.26475360
9.70116394 2.40009823 2.26448516
8.31524539 0.00006721 2.26448313
6.92868193 2.40053952 2.26471206
11.08682621 0.00010687 2.26435704
5.53365544 3.19799383 4.53577091
4.15969418 5.58855073 4.54159504
2.78470061 3.20182120 4.55017567
12.47320741 5.59676782 4.52349597
6.93537969 0.79628581 4.51680055
11.09120382 7.99600182 4.52110089
4.15884481 0.79083358 4.52098614
13.86377536 7.99710974 4.51586245
9.70252469 5.59316898 4.52453721
8.32177408 3.18910608 4.51053511
6.93391040 5.60021180 4.51720496
11.09180711 3.19303810 4.51660445
8.31569652 7.99580902 4.52247885
1.38572596 0.79723492 4.51609197
5.54190432 7.99998809 4.51355017
9.70353299 0.79445700 4.52731230
6.95728957 3.98588003 6.78083104
5.55647721 1.56500733 6.81348305
4.15929244 3.98154292 6.88544296
8.32279851 1.58476297 6.83387116
5.55900137 6.40890481 6.81141045
15.24820432 8.79104087 6.82707928
13.85100524 6.40498095 6.82003901
12.47863046 8.78770155 6.82431727
2.76595765 1.56614982 6.81625726
12.45430302 3.99075021 6.82031269
11.08913023 1.58737142 6.82669521
9.70841416 3.98792122 6.82897960
9.70512368 8.78233256 6.82548750
8.32328262 6.39097509 6.83744431
6.93274096 8.78816060 6.82360462
11.08679727 6.39076203 6.82801652
7.22193121 3.38824810 9.60651522
7.21800523 4.89062269 9.25223444
5.18515354 4.14128023 9.39076969
3.78788551 4.90932254 9.32055467
6.77898655 4.23164145 9.83519225
4.21520811 4.05336337 9.11671047
8.47139518 4.46296667 11.73455399
6.44410579 5.69476390 12.50163378
7.04851014 4.56558377 11.90522876
--------------------------------------------------------------------------------------------------------
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 4764 (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) : 0.4225256E+04 (-0.2538883E+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] -14408.110037
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 = 1353.64793276
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -400490.06141533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.62935076
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00089640
eigenvalues EBANDS = 2456.85859809
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.25591057 eV
energy without entropy = 4225.25501417 energy(sigma->0) = 4225.25561177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4329442E+04 (-0.3930747E+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] -14408.110037
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 = 1353.64793276
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -400490.06141533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.62935076
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00106792
eigenvalues EBANDS = -1872.58123471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.18588655 eV
energy without entropy = -104.18481863 energy(sigma->0) = -104.18553058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10312
total energy-change (2. order) :-0.3217987E+03 (-0.3013073E+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] -14408.110037
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 = 1353.64793276
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -400490.06141533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.62935076
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01383987
eigenvalues EBANDS = -2194.39483843
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.98458248 eV
energy without entropy = -425.99842235 energy(sigma->0) = -425.98919577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) :-0.8461126E+01 (-0.8356957E+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] -14408.110037
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 = 1353.64793276
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -400490.06141533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.62935076
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01754993
eigenvalues EBANDS = -2202.85967404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.44570802 eV
energy without entropy = -434.46325796 energy(sigma->0) = -434.45155800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) :-0.2875470E+00 (-0.2867625E+00)
number of electron 674.0000014 magnetization 69.8029228
augmentation part 188.7273672 magnetization 54.5149051
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14408.110037
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) = 0.10245E+02 rms(broyden)= 0.10244E+02
rms(prec ) = 0.10309E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793276
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -400490.06141533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.62935076
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01758148
eigenvalues EBANDS = -2203.14725257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.73325501 eV
energy without entropy = -434.75083649 energy(sigma->0) = -434.73911551
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9712
total energy-change (2. order) : 0.5549460E+02 (-0.1096828E+02)
number of electron 674.0000015 magnetization 66.4161181
augmentation part 198.5431233 magnetization 48.5860706
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.281475 electrons x Angstroem
Tr[quadrupol] -14398.039720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002318 eV
added-field ion interaction 5.099495 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69494E+01 rms(broyden)= 0.69492E+01
rms(prec ) = 0.72005E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0626
1.0626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.74935774
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -399753.90597856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.05472958
PAW double counting = 52311.61330290 -50603.20078396
entropy T*S EENTRO = 0.00459856
eigenvalues EBANDS = -2806.88250258
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.23865214 eV
energy without entropy = -379.24325069 energy(sigma->0) = -379.24018499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10452
total energy-change (2. order) :-0.2313940E+03 (-0.2530362E+02)
number of electron 674.0000014 magnetization 64.3579018
augmentation part 189.2814289 magnetization 46.3940010
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -4.004307 electrons x Angstroem
Tr[quadrupol] -14414.351078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.469098 eV
added-field ion interaction -84.493619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11398E+02 rms(broyden)= 0.11398E+02
rms(prec ) = 0.14235E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8005
1.3293 0.2717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.68946423
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -400505.88469958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.11155605
PAW double counting = 57695.68763047 -56033.18328284
entropy T*S EENTRO = 0.00236548
eigenvalues EBANDS = -2137.38430141
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -610.63264341 eV
energy without entropy = -610.63500889 energy(sigma->0) = -610.63343191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10297
total energy-change (2. order) : 0.8741386E+02 (-0.1160178E+02)
number of electron 674.0000016 magnetization 62.5255646
augmentation part 198.2638978 magnetization 48.3862150
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 3.730806 electrons x Angstroem
Tr[quadrupol] -14415.371019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.407206 eV
added-field ion interaction 134.379386 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91156E+01 rms(broyden)= 0.91148E+01
rms(prec ) = 0.11094E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7356
1.6101 0.4205 0.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1487.62436168
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -400103.42143864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.87750491
PAW double counting = 60307.90330636 -58674.92090936
entropy T*S EENTRO = 0.01568446
eigenvalues EBANDS = -2643.62592054
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -523.21878694 eV
energy without entropy = -523.23447140 energy(sigma->0) = -523.22401509
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10176
total energy-change (2. order) : 0.1325388E+03 (-0.5239886E+01)
number of electron 674.0000015 magnetization 60.1409461
augmentation part 201.7756547 magnetization 46.4640322
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.408835 electrons x Angstroem
Tr[quadrupol] -14400.369086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004890 eV
added-field ion interaction -13.505960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41064E+01 rms(broyden)= 0.41052E+01
rms(prec ) = 0.53081E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7721
1.8897 0.6369 0.4227 0.1391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.14133085
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -399765.54579905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.55617106
PAW double counting = 62022.18400767 -60407.20951958
entropy T*S EENTRO = -0.02040575
eigenvalues EBANDS = -2686.11440685
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.67999748 eV
energy without entropy = -390.65959173 energy(sigma->0) = -390.67319556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10146
total energy-change (2. order) :-0.5539247E+01 (-0.2996232E+01)
number of electron 674.0000016 magnetization 58.8429867
augmentation part 200.4794812 magnetization 42.2248190
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.603354 electrons x Angstroem
Tr[quadrupol] -14414.615426
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010650 eV
added-field ion interaction 12.731192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44234E+01 rms(broyden)= 0.44231E+01
rms(prec ) = 0.56039E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7329
2.0436 0.7486 0.3690 0.3690 0.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.37272277
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -400136.61377886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.52211981
PAW double counting = 62388.58491981 -60767.59104414
entropy T*S EENTRO = -0.01004145
eigenvalues EBANDS = -2351.81276676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.21924463 eV
energy without entropy = -396.20920318 energy(sigma->0) = -396.21589748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9870
total energy-change (2. order) : 0.2018096E+02 (-0.9860246E+00)
number of electron 674.0000015 magnetization 57.4008734
augmentation part 200.8683659 magnetization 40.4607550
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.457615 electrons x Angstroem
Tr[quadrupol] -14409.837043
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006126 eV
added-field ion interaction -5.559916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15598E+01 rms(broyden)= 0.15596E+01
rms(prec ) = 0.17018E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6980
2.0115 0.7257 0.7257 0.1333 0.2960 0.2960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.08613889
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -400058.61392540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.59606563
PAW double counting = 62796.55185146 -61179.06684436
entropy T*S EENTRO = -0.00007862
eigenvalues EBANDS = -2387.92012009
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.03828829 eV
energy without entropy = -376.03820967 energy(sigma->0) = -376.03826208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10328
total energy-change (2. order) :-0.2298521E+01 (-0.2312048E+00)
number of electron 674.0000015 magnetization 56.2974534
augmentation part 200.8540420 magnetization 39.5098284
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.177878 electrons x Angstroem
Tr[quadrupol] -14409.579689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000926 eV
added-field ion interaction 3.753356 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15445E+01 rms(broyden)= 0.15444E+01
rms(prec ) = 0.18370E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6816
2.0263 0.7521 0.7521 0.5214 0.2934 0.2934 0.1328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.40461167
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -400051.55759195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.61697496
PAW double counting = 62797.64966038 -61178.62668719
entropy T*S EENTRO = 0.00064917
eigenvalues EBANDS = -2407.15305017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.33680895 eV
energy without entropy = -378.33745811 energy(sigma->0) = -378.33702534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10209
total energy-change (2. order) :-0.8163076E+00 (-0.1356306E+00)
number of electron 674.0000015 magnetization 54.5255706
augmentation part 200.8653765 magnetization 38.5352849
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.183329 electrons x Angstroem
Tr[quadrupol] -14407.609096
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000983 eV
added-field ion interaction 3.321371 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12528E+01 rms(broyden)= 0.12528E+01
rms(prec ) = 0.13342E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6835
2.0646 0.8502 0.8502 0.6968 0.3170 0.3170 0.1329 0.2391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.97256911
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -400010.22319795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.96056642
PAW double counting = 62837.58490765 -61218.62547510
entropy T*S EENTRO = -0.00844265
eigenvalues EBANDS = -2448.14266820
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.15311654 eV
energy without entropy = -379.14467388 energy(sigma->0) = -379.15030232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10267
total energy-change (2. order) :-0.2694637E+01 (-0.8402672E-01)
number of electron 674.0000015 magnetization 51.5846881
augmentation part 200.8450582 magnetization 35.6295046
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.265604 electrons x Angstroem
Tr[quadrupol] -14406.163044
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002064 eV
added-field ion interaction 6.396884 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10025E+01 rms(broyden)= 0.10024E+01
rms(prec ) = 0.10461E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7140
2.1605 0.9634 0.9634 0.9209 0.4163 0.3810 0.1329 0.2508 0.2365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.04700096
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -399986.72544417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.79163474
PAW double counting = 62912.86715810 -61294.17035798
entropy T*S EENTRO = -0.00155972
eigenvalues EBANDS = -2474.98480949
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.84775339 eV
energy without entropy = -381.84619367 energy(sigma->0) = -381.84723348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10350
total energy-change (2. order) :-0.4063345E+01 (-0.5619957E-01)
number of electron 674.0000015 magnetization 49.2869583
augmentation part 200.7418809 magnetization 33.6848034
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.378360 electrons x Angstroem
Tr[quadrupol] -14405.624556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004188 eV
added-field ion interaction 10.241423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99543E+00 rms(broyden)= 0.99541E+00
rms(prec ) = 0.11289E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7086
2.1029 1.2230 0.8418 0.8418 0.5711 0.5711 0.2965 0.2965 0.1329 0.2085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.88941597
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -399993.35335447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.16105238
PAW double counting = 63016.63755503 -61398.26435154
entropy T*S EENTRO = -0.01169533
eigenvalues EBANDS = -2473.29834507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.91109886 eV
energy without entropy = -385.89940352 energy(sigma->0) = -385.90720041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10895
total energy-change (2. order) :-0.2635590E+01 (-0.7573482E-01)
number of electron 674.0000015 magnetization 46.0127568
augmentation part 200.4848541 magnetization 30.8712432
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.415927 electrons x Angstroem
Tr[quadrupol] -14406.059456
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005061 eV
added-field ion interaction 12.499268 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92990E+00 rms(broyden)= 0.92989E+00
rms(prec ) = 0.10587E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7459
1.9890 1.9890 0.7954 0.7954 0.8702 0.5542 0.1329 0.3072 0.3072 0.2498
0.2143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.14638810
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -400020.34523787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.89362745
PAW double counting = 62958.11949875 -61338.49273475
entropy T*S EENTRO = -0.00500755
eigenvalues EBANDS = -2451.19184718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.54668886 eV
energy without entropy = -388.54168132 energy(sigma->0) = -388.54501968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11692
total energy-change (2. order) :-0.4075281E+01 (-0.1413303E+00)
number of electron 674.0000015 magnetization 43.1865210
augmentation part 200.1999820 magnetization 29.0515199
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.442587 electrons x Angstroem
Tr[quadrupol] -14407.268732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005731 eV
added-field ion interaction 23.864605 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69117E+00 rms(broyden)= 0.69115E+00
rms(prec ) = 0.74244E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7592
2.1820 2.1820 0.8446 0.8446 0.8896 0.5791 0.1329 0.3511 0.3511 0.2989
0.2466 0.2082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.51105569
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -400054.13508371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.50336868
PAW double counting = 62800.34013878 -61178.53674418
entropy T*S EENTRO = -0.00954901
eigenvalues EBANDS = -2432.62378069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.62197026 eV
energy without entropy = -392.61242125 energy(sigma->0) = -392.61878726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11360
total energy-change (2. order) :-0.3509590E+01 (-0.8624105E-01)
number of electron 674.0000015 magnetization 39.5345882
augmentation part 200.1237992 magnetization 26.4866888
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.427252 electrons x Angstroem
Tr[quadrupol] -14407.752174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005340 eV
added-field ion interaction 19.213403 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64316E+00 rms(broyden)= 0.64314E+00
rms(prec ) = 0.66327E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7627
2.3451 2.3451 0.8860 0.8860 0.8385 0.6643 0.4506 0.1329 0.3523 0.2907
0.2907 0.2120 0.2208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.86024366
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -400073.27793686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.05091540
PAW double counting = 62712.25516574 -61089.67296544
entropy T*S EENTRO = -0.01771367
eigenvalues EBANDS = -2410.65789345
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.13156044 eV
energy without entropy = -396.11384677 energy(sigma->0) = -396.12565588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11684
total energy-change (2. order) :-0.3444747E+01 (-0.1010812E+00)
number of electron 674.0000015 magnetization 36.2679246
augmentation part 200.1140677 magnetization 24.3883293
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.396626 electrons x Angstroem
Tr[quadrupol] -14408.840601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004602 eV
added-field ion interaction 20.202948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65938E+00 rms(broyden)= 0.65937E+00
rms(prec ) = 0.73783E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8096
2.5582 2.5582 1.0366 1.0366 0.7614 0.7614 0.6636 0.5355 0.1329 0.2991
0.2991 0.2736 0.2115 0.2065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.85052630
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -400093.99490999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.69095857
PAW double counting = 62657.76645078 -61035.04608152
entropy T*S EENTRO = -0.01817768
eigenvalues EBANDS = -2392.15369822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.57630759 eV
energy without entropy = -399.55812990 energy(sigma->0) = -399.57024836
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11412
total energy-change (2. order) :-0.2254979E+01 (-0.7375018E-01)
number of electron 674.0000015 magnetization 30.6372809
augmentation part 200.0761596 magnetization 20.0123553
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.333188 electrons x Angstroem
Tr[quadrupol] -14409.216810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003248 eV
added-field ion interaction 15.977479 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58410E+00 rms(broyden)= 0.58409E+00
rms(prec ) = 0.63600E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9153
4.3766 2.2902 1.2140 1.2140 0.7944 0.7944 0.7923 0.4851 0.1329 0.3758
0.3001 0.3001 0.2488 0.2108 0.2005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.62641181
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -400105.13687933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.07871723
PAW double counting = 62661.80753335 -61039.50085884
entropy T*S EENTRO = -0.01038162
eigenvalues EBANDS = -2377.02445302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.83128623 eV
energy without entropy = -401.82090461 energy(sigma->0) = -401.82782569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12598
total energy-change (2. order) :-0.4159504E+01 (-0.1789685E+00)
number of electron 674.0000015 magnetization 25.1886093
augmentation part 199.9315599 magnetization 16.8763877
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.239516 electrons x Angstroem
Tr[quadrupol] -14409.868150
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001678 eV
added-field ion interaction 10.056338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53863E+00 rms(broyden)= 0.53862E+00
rms(prec ) = 0.55936E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9540
5.3231 2.3426 1.2944 1.2944 0.8103 0.8103 0.8069 0.4640 0.4640 0.1329
0.3071 0.3071 0.2495 0.2495 0.2089 0.1992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.70684097
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -400121.96328215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.04021323
PAW double counting = 62614.24436723 -60991.99227340
entropy T*S EENTRO = -0.02363011
eigenvalues EBANDS = -2355.33164974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.99078980 eV
energy without entropy = -405.96715969 energy(sigma->0) = -405.98291309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12410
total energy-change (2. order) :-0.3476500E+01 (-0.1270209E+00)
number of electron 674.0000015 magnetization 22.5314927
augmentation part 199.8567420 magnetization 16.5822345
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.140266 electrons x Angstroem
Tr[quadrupol] -14410.441255
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000576 eV
added-field ion interaction 5.470727 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57299E+00 rms(broyden)= 0.57298E+00
rms(prec ) = 0.59357E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9115
5.4205 2.3566 1.3095 1.3095 0.8136 0.8136 0.8014 0.4594 0.4594 0.3060
0.3060 0.1329 0.2347 0.2347 0.2047 0.1978 0.1359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.12233253
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -400127.27387136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.32146292
PAW double counting = 62497.72241806 -60875.02516400
entropy T*S EENTRO = -0.02936715
eigenvalues EBANDS = -2346.63372480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.46728963 eV
energy without entropy = -409.43792248 energy(sigma->0) = -409.45750058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11180
total energy-change (2. order) :-0.1269269E+01 (-0.2982157E-01)
number of electron 674.0000015 magnetization 23.2922022
augmentation part 199.8188709 magnetization 18.6628527
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.107497 electrons x Angstroem
Tr[quadrupol] -14410.843443
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000338 eV
added-field ion interaction 3.871921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58193E+00 rms(broyden)= 0.58192E+00
rms(prec ) = 0.60821E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9071
5.5216 2.3141 1.2883 1.2883 0.8130 0.8130 0.8253 0.5803 0.4818 0.4818
0.1329 0.3136 0.3136 0.2624 0.2624 0.2266 0.2110 0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.52376367
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -400130.72203767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.31544082
PAW double counting = 62439.87337809 -60816.96223116
entropy T*S EENTRO = -0.02340973
eigenvalues EBANDS = -2342.07008718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.73655897 eV
energy without entropy = -410.71314924 energy(sigma->0) = -410.72875573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10340
total energy-change (2. order) : 0.7589783E-01 (-0.3204055E-02)
number of electron 674.0000015 magnetization 25.6584017
augmentation part 199.8325662 magnetization 20.5984731
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.122007 electrons x Angstroem
Tr[quadrupol] -14410.713691
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000435 eV
added-field ion interaction 4.030525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58753E+00 rms(broyden)= 0.58753E+00
rms(prec ) = 0.61571E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9401
5.6835 2.2696 1.6058 1.2927 1.2927 0.8213 0.8213 0.8466 0.4912 0.4912
0.1329 0.3498 0.3498 0.2921 0.2921 0.2456 0.2103 0.1994 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.68227031
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -400130.59433473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.35315966
PAW double counting = 62453.89345450 -60831.02442535
entropy T*S EENTRO = -0.02613773
eigenvalues EBANDS = -2342.27327199
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.66066114 eV
energy without entropy = -410.63452341 energy(sigma->0) = -410.65194857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11265
total energy-change (2. order) : 0.8084872E+00 (-0.1516784E-01)
number of electron 674.0000015 magnetization 30.0351962
augmentation part 199.8846560 magnetization 23.4731603
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.152907 electrons x Angstroem
Tr[quadrupol] -14410.441071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000684 eV
added-field ion interaction 5.051325 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53274E+00 rms(broyden)= 0.53274E+00
rms(prec ) = 0.55734E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0336
5.7852 3.6885 2.1841 1.3247 1.3247 0.8320 0.8320 0.7919 0.5731 0.5731
0.5793 0.1329 0.3519 0.3016 0.3016 0.2552 0.2552 0.2098 0.1992 0.1754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.70282201
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -400129.83548422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.06703660
PAW double counting = 62485.87122213 -60863.08789996
entropy T*S EENTRO = -0.03162444
eigenvalues EBANDS = -2343.86687027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.85217396 eV
energy without entropy = -409.82054952 energy(sigma->0) = -409.84163248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12216
total energy-change (2. order) : 0.5828946E+00 (-0.2134142E-01)
number of electron 674.0000015 magnetization 34.7850072
augmentation part 199.8973334 magnetization 26.0369473
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.190234 electrons x Angstroem
Tr[quadrupol] -14410.070155
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001059 eV
added-field ion interaction 5.716826 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52800E+00 rms(broyden)= 0.52799E+00
rms(prec ) = 0.54732E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0782
5.5511 5.4917 2.1882 1.3500 1.3500 0.8350 0.8350 0.7336 0.7336 0.5647
0.5647 0.3786 0.3047 0.3047 0.1329 0.2595 0.2595 0.2243 0.2104 0.1988
0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.36794832
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -400129.81275361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.73225642
PAW double counting = 62544.48303146 -60921.98907224
entropy T*S EENTRO = -0.01692626
eigenvalues EBANDS = -2344.36238762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.26927934 eV
energy without entropy = -409.25235308 energy(sigma->0) = -409.26363725
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11850
total energy-change (2. order) : 0.5894031E+00 (-0.1541594E-01)
number of electron 674.0000015 magnetization 26.3166014
augmentation part 199.8967275 magnetization 16.1172663
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.213005 electrons x Angstroem
Tr[quadrupol] -14409.712920
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001327 eV
added-field ion interaction 6.401146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62402E+00 rms(broyden)= 0.62401E+00
rms(prec ) = 0.63648E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9887
6.9383 2.1063 1.5394 1.5394 1.3605 1.3605 0.8249 0.8249 0.8315 0.8315
0.5325 0.5325 0.4125 0.1329 0.3065 0.3065 0.2877 0.2581 0.2433 0.2100
0.1990 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.05199973
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -400128.24481892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.53773809
PAW double counting = 62583.96992702 -60961.57735601
entropy T*S EENTRO = -0.00646122
eigenvalues EBANDS = -2346.73952912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.67987625 eV
energy without entropy = -408.67341503 energy(sigma->0) = -408.67772251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13256
total energy-change (2. order) :-0.1865446E+01 (-0.6448211E-01)
number of electron 674.0000015 magnetization 21.7424534
augmentation part 199.8657448 magnetization 14.7603725
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.164268 electrons x Angstroem
Tr[quadrupol] -14410.346611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000789 eV
added-field ion interaction 4.936502 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60474E+00 rms(broyden)= 0.60473E+00
rms(prec ) = 0.62414E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0687
8.0151 2.1736 2.1736 2.0967 1.3747 1.3747 0.9067 0.9067 0.8204 0.8204
0.5740 0.4762 0.4762 0.1329 0.3104 0.3104 0.2828 0.2828 0.2444 0.2444
0.2098 0.1990 0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.58789351
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -400127.27442991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.54315320
PAW double counting = 62533.68298785 -60911.50497852
entropy T*S EENTRO = -0.03118055
eigenvalues EBANDS = -2345.87739172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.54532197 eV
energy without entropy = -410.51414142 energy(sigma->0) = -410.53492845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12746
total energy-change (2. order) :-0.1214515E+01 (-0.2932609E-01)
number of electron 674.0000015 magnetization 10.9163308
augmentation part 199.8455617 magnetization 6.1959318
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.135533 electrons x Angstroem
Tr[quadrupol] -14410.402703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000537 eV
added-field ion interaction 4.072987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68867E+00 rms(broyden)= 0.68866E+00
rms(prec ) = 0.70949E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1642
10.0351 2.6532 2.6532 2.1184 1.3357 1.3357 0.9873 0.9873 0.8179 0.8179
0.5868 0.4896 0.4896 0.1329 0.3214 0.3214 0.2953 0.2953 0.2498 0.2498
0.2097 0.1991 0.1731 0.1853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.72463027
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -400116.55803822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.33088627
PAW double counting = 62496.34174598 -60874.30906215
entropy T*S EENTRO = -0.02114112
eigenvalues EBANDS = -2355.59748197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.75983675 eV
energy without entropy = -411.73869564 energy(sigma->0) = -411.75278971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14242
total energy-change (2. order) :-0.1111029E+01 (-0.7117424E-01)
number of electron 674.0000015 magnetization 1.3275029
augmentation part 199.8981890 magnetization -0.4884167
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.104511 electrons x Angstroem
Tr[quadrupol] -14410.538335
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000320 eV
added-field ion interaction 3.452535 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47327E+00 rms(broyden)= 0.47325E+00
rms(prec ) = 0.48966E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3219
14.8850 2.6150 2.6150 2.1142 1.2482 1.2482 1.0287 1.0287 0.8193 0.8193
0.5416 0.5416 0.5519 0.1329 0.3586 0.3586 0.3031 0.3031 0.2766 0.2570
0.2407 0.2099 0.1990 0.1730 0.1792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.10439689
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -400089.64967562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.08157643
PAW double counting = 62394.30026634 -60772.35362322
entropy T*S EENTRO = 0.01558858
eigenvalues EBANDS = -2381.69801956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.87086597 eV
energy without entropy = -412.88645456 energy(sigma->0) = -412.87606217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13754
total energy-change (2. order) :-0.1183441E+01 (-0.4595277E-01)
number of electron 674.0000015 magnetization 1.7447051
augmentation part 200.0087908 magnetization 1.6472173
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.077197 electrons x Angstroem
Tr[quadrupol] -14410.793576
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000174 eV
added-field ion interaction 2.550209 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47585E+00 rms(broyden)= 0.47584E+00
rms(prec ) = 0.51288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2850
15.0549 2.4864 2.4864 2.0773 1.3550 1.3550 0.9416 0.9416 0.8275 0.8275
0.5546 0.5030 0.5030 0.4373 0.4373 0.1329 0.3162 0.3162 0.3002 0.3002
0.2488 0.2488 0.2098 0.1991 0.1729 0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.20221566
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -400068.86389885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.81646154
PAW double counting = 62315.43936246 -60693.66655335
entropy T*S EENTRO = 0.00937620
eigenvalues EBANDS = -2401.31989512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.05430727 eV
energy without entropy = -414.06368347 energy(sigma->0) = -414.05743267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10601
total energy-change (2. order) : 0.7326161E-01 (-0.3381344E-02)
number of electron 674.0000015 magnetization 4.0211274
augmentation part 200.0096146 magnetization 3.9629769
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.042902 electrons x Angstroem
Tr[quadrupol] -14410.948628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000054 eV
added-field ion interaction 2.825344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39852E+00 rms(broyden)= 0.39852E+00
rms(prec ) = 0.42987E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2975
15.1788 2.5597 2.5597 1.9468 1.5776 1.5776 0.8938 0.8938 0.8526 0.8526
0.7888 0.7888 0.5771 0.5155 0.5155 0.1329 0.3404 0.3404 0.3024 0.3024
0.2809 0.2537 0.2440 0.2099 0.1990 0.1728 0.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.47747090
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -400067.35772676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.90840688
PAW double counting = 62330.07813799 -60708.39090483
entropy T*S EENTRO = 0.00871046
eigenvalues EBANDS = -2403.03376449
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.98104566 eV
energy without entropy = -413.98975612 energy(sigma->0) = -413.98394915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11179
total energy-change (2. order) :-0.6768766E+00 (-0.7111467E-02)
number of electron 674.0000015 magnetization 2.7560898
augmentation part 200.0096280 magnetization 2.3060166
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.042245 electrons x Angstroem
Tr[quadrupol] -14410.543762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000052 eV
added-field ion interaction 2.151845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30151E+00 rms(broyden)= 0.30151E+00
rms(prec ) = 0.34226E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3524
17.2622 2.5005 2.5005 1.7719 1.7719 1.7069 1.1198 1.1198 0.7694 0.7694
0.7670 0.7670 0.5907 0.5907 0.5233 0.4251 0.1329 0.3572 0.3045 0.3045
0.2951 0.2649 0.2500 0.2449 0.2098 0.1990 0.1750 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.80397338
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -400055.63907069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.13446887
PAW double counting = 62391.58419001 -60770.33465866
entropy T*S EENTRO = 0.00578252
eigenvalues EBANDS = -2413.54123186
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65792225 eV
energy without entropy = -414.66370477 energy(sigma->0) = -414.65984976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10930
total energy-change (2. order) :-0.4441318E+00 (-0.3970802E-02)
number of electron 674.0000015 magnetization 1.3093424
augmentation part 200.0559551 magnetization 1.1421850
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.074308 electrons x Angstroem
Tr[quadrupol] -14410.076167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000162 eV
added-field ion interaction 3.119901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28610E+00 rms(broyden)= 0.28610E+00
rms(prec ) = 0.34472E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3842
19.0323 2.3596 2.3596 1.9050 1.9050 1.5524 1.2563 1.2563 0.7906 0.7906
0.7491 0.7491 0.6520 0.6520 0.4878 0.4096 0.4096 0.1329 0.3054 0.3054
0.2998 0.2998 0.2530 0.2445 0.2099 0.1990 0.2285 0.1728 0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.77192094
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -400030.99491365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.45518555
PAW double counting = 62412.08419890 -60791.28640532
entropy T*S EENTRO = 0.00599441
eigenvalues EBANDS = -2438.46665908
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.10205406 eV
energy without entropy = -415.10804847 energy(sigma->0) = -415.10405220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10566
total energy-change (2. order) :-0.1877975E+00 (-0.2309471E-02)
number of electron 674.0000015 magnetization 0.7663726
augmentation part 200.0954869 magnetization 0.8699023
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.086993 electrons x Angstroem
Tr[quadrupol] -14409.808968
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000221 eV
added-field ion interaction 5.728930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23879E+00 rms(broyden)= 0.23879E+00
rms(prec ) = 0.28349E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4442
21.2599 2.2059 2.2059 2.1285 2.1285 1.4121 1.4121 1.4347 0.8317 0.8317
0.7436 0.7436 0.7292 0.7292 0.5227 0.4632 0.4632 0.1329 0.3395 0.3035
0.3035 0.3024 0.2689 0.2521 0.2442 0.2098 0.1990 0.1734 0.1734 0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.38089000
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -400010.45571005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.08053101
PAW double counting = 62412.46597666 -60791.90093831
entropy T*S EENTRO = 0.00587902
eigenvalues EBANDS = -2461.19510403
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.28985152 eV
energy without entropy = -415.29573054 energy(sigma->0) = -415.29181119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10730
total energy-change (2. order) :-0.3467716E+00 (-0.1957248E-02)
number of electron 674.0000015 magnetization 1.2832385
augmentation part 200.1302562 magnetization 1.4682794
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.102315 electrons x Angstroem
Tr[quadrupol] -14409.048076
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000306 eV
added-field ion interaction 5.211646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18197E+00 rms(broyden)= 0.18196E+00
rms(prec ) = 0.20376E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4371
21.7651 2.2191 2.2191 2.2353 2.2353 1.4904 1.4904 1.3766 0.8412 0.8412
0.7306 0.7306 0.7512 0.7512 0.5404 0.4874 0.4874 0.1329 0.3485 0.3036
0.3036 0.3015 0.2975 0.2554 0.2481 0.2445 0.2098 0.1990 0.1751 0.1728
0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.86352027
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -399988.26217908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.58532569
PAW double counting = 62419.79446907 -60799.40350557
entropy T*S EENTRO = 0.00515393
eigenvalues EBANDS = -2482.54803165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.63662316 eV
energy without entropy = -415.64177709 energy(sigma->0) = -415.63834114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10670
total energy-change (2. order) :-0.3581232E+00 (-0.1287013E-02)
number of electron 674.0000015 magnetization 1.8759487
augmentation part 200.1434804 magnetization 1.9566738
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.133902 electrons x Angstroem
Tr[quadrupol] -14408.479443
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000525 eV
added-field ion interaction 5.222516 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14118E+00 rms(broyden)= 0.14117E+00
rms(prec ) = 0.16775E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4216
21.5780 2.2161 2.2161 2.3533 2.3533 1.5906 1.5906 1.3575 0.8519 0.8519
0.7325 0.7325 0.7821 0.7821 0.5964 0.5964 0.5108 0.4539 0.1329 0.3451
0.3041 0.3041 0.3084 0.2853 0.2497 0.2497 0.2425 0.2099 0.1990 0.1750
0.1728 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.87417226
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -399972.61249139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.16625263
PAW double counting = 62437.91802982 -60817.62828416
entropy T*S EENTRO = 0.00439041
eigenvalues EBANDS = -2498.04544010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.99474633 eV
energy without entropy = -415.99913675 energy(sigma->0) = -415.99620980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10932
total energy-change (2. order) :-0.2292145E+00 (-0.1204480E-02)
number of electron 674.0000015 magnetization 2.3596943
augmentation part 200.1444901 magnetization 2.2916678
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.180123 electrons x Angstroem
Tr[quadrupol] -14407.941318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000949 eV
added-field ion interaction 10.249794 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12013E+00 rms(broyden)= 0.12013E+00
rms(prec ) = 0.14641E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4057
21.4551 2.5562 2.5562 2.1959 2.1959 1.5067 1.5067 1.4608 0.9861 0.9861
0.8296 0.8296 0.7359 0.7359 0.6064 0.6064 0.4729 0.4729 0.3955 0.1329
0.3033 0.3033 0.3234 0.3047 0.2733 0.2520 0.2455 0.2369 0.2099 0.1990
0.1751 0.1728 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.90102600
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -399951.90905128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.87822084
PAW double counting = 62464.59624033 -60844.42769505
entropy T*S EENTRO = 0.00335292
eigenvalues EBANDS = -2523.59467883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22396088 eV
energy without entropy = -416.22731381 energy(sigma->0) = -416.22507852
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11532
total energy-change (2. order) :-0.1237943E+00 (-0.1582832E-02)
number of electron 674.0000015 magnetization 2.4748771
augmentation part 200.1525197 magnetization 2.2665306
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.238945 electrons x Angstroem
Tr[quadrupol] -14407.120932
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001670 eV
added-field ion interaction 15.022850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11002E+00 rms(broyden)= 0.11002E+00
rms(prec ) = 0.12559E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3994
21.5589 2.7977 2.4317 2.4317 2.1825 2.1825 1.2397 1.2397 1.0771 1.0771
0.8235 0.8235 0.7321 0.7321 0.6236 0.5782 0.5782 0.4758 0.4758 0.1329
0.3380 0.3036 0.3036 0.3091 0.2839 0.2527 0.2478 0.2416 0.2099 0.1990
0.1728 0.1750 0.1844 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.67336023
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -399925.00191564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.68197871
PAW double counting = 62487.04956739 -60866.97937239
entropy T*S EENTRO = 0.00210819
eigenvalues EBANDS = -2555.10210583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34775516 eV
energy without entropy = -416.34986335 energy(sigma->0) = -416.34845789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11219
total energy-change (2. order) : 0.2354348E-01 (-0.1113313E-02)
number of electron 674.0000015 magnetization 1.9851237
augmentation part 200.1663743 magnetization 1.7152125
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.285302 electrons x Angstroem
Tr[quadrupol] -14406.227288
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002381 eV
added-field ion interaction 17.086127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94122E-01 rms(broyden)= 0.94119E-01
rms(prec ) = 0.97422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4094
21.9351 3.4463 2.4910 2.4910 2.1752 2.1752 1.2879 1.2879 1.0628 1.0628
0.8228 0.8228 0.7102 0.7102 0.6702 0.6702 0.6698 0.4941 0.4941 0.1329
0.3647 0.3316 0.3038 0.3038 0.3052 0.2781 0.2492 0.2492 0.2412 0.2099
0.1990 0.1750 0.1728 0.1698 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.73592630
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -399899.27638072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.63746916
PAW double counting = 62494.39775962 -60874.34154273
entropy T*S EENTRO = 0.00207255
eigenvalues EBANDS = -2582.80814005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32421168 eV
energy without entropy = -416.32628423 energy(sigma->0) = -416.32490253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11301
total energy-change (2. order) :-0.1044200E+00 (-0.9836085E-03)
number of electron 674.0000015 magnetization 1.3009918
augmentation part 200.1875374 magnetization 1.0859382
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.317628 electrons x Angstroem
Tr[quadrupol] -14405.323863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002952 eV
added-field ion interaction 17.126732 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78305E-01 rms(broyden)= 0.78303E-01
rms(prec ) = 0.80323E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4205
22.2414 3.8415 2.6413 2.6413 2.1800 2.1800 1.3015 1.3015 1.1803 1.1803
0.8231 0.8231 0.7099 0.7099 0.7668 0.6558 0.6558 0.5157 0.4844 0.4844
0.1329 0.3036 0.3036 0.3451 0.3275 0.3036 0.2761 0.2510 0.2470 0.2405
0.2099 0.1990 0.1750 0.1728 0.1685 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.77596114
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -399874.02618918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.47055548
PAW double counting = 62481.12307665 -60860.95332895
entropy T*S EENTRO = 0.00183210
eigenvalues EBANDS = -2608.14916315
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42863173 eV
energy without entropy = -416.43046383 energy(sigma->0) = -416.42924243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11420
total energy-change (2. order) :-0.1723560E+00 (-0.9862702E-03)
number of electron 674.0000015 magnetization 0.9492618
augmentation part 200.1972094 magnetization 0.8253137
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.334321 electrons x Angstroem
Tr[quadrupol] -14404.571151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003270 eV
added-field ion interaction 16.031813 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62244E-01 rms(broyden)= 0.62243E-01
rms(prec ) = 0.69229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4364
22.3723 4.8059 2.6262 2.6262 2.1915 2.1915 1.3963 1.3963 1.2354 1.2354
0.8225 0.8225 0.8893 0.7189 0.7189 0.6579 0.6579 0.5993 0.4958 0.4958
0.4114 0.1329 0.3392 0.3036 0.3036 0.3102 0.2844 0.2773 0.2502 0.2474
0.2403 0.2099 0.1990 0.1750 0.1728 0.1683 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.68072412
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -399853.93347708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.25861173
PAW double counting = 62469.47527665 -60849.18165839
entropy T*S EENTRO = 0.00237797
eigenvalues EBANDS = -2627.23146690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60098773 eV
energy without entropy = -416.60336569 energy(sigma->0) = -416.60178038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11322
total energy-change (2. order) :-0.8290967E-01 (-0.7849883E-03)
number of electron 674.0000015 magnetization 0.6574854
augmentation part 200.1931311 magnetization 0.5515471
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.343340 electrons x Angstroem
Tr[quadrupol] -14403.916132
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003449 eV
added-field ion interaction 14.415521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54833E-01 rms(broyden)= 0.54833E-01
rms(prec ) = 0.62953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4590
22.5670 5.9284 2.5449 2.5449 2.2013 2.2013 1.9936 1.2494 1.2494 1.1062
1.1062 0.8242 0.8242 0.7179 0.7179 0.7274 0.7274 0.5922 0.5235 0.4986
0.4986 0.1329 0.3459 0.3397 0.3037 0.3037 0.3024 0.2832 0.2602 0.2509
0.2468 0.2402 0.2099 0.1990 0.1750 0.1728 0.1683 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.06425371
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -399838.47757527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.14659540
PAW double counting = 62475.10793274 -60854.78924453
entropy T*S EENTRO = 0.00210464
eigenvalues EBANDS = -2641.06658826
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68389739 eV
energy without entropy = -416.68600203 energy(sigma->0) = -416.68459894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) :-0.7930028E-01 (-0.5563210E-03)
number of electron 674.0000015 magnetization 0.3225306
augmentation part 200.1864435 magnetization 0.2353663
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.336402 electrons x Angstroem
Tr[quadrupol] -14403.586226
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003311 eV
added-field ion interaction 13.120507 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44954E-01 rms(broyden)= 0.44953E-01
rms(prec ) = 0.52313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4758
22.7976 6.6374 2.6817 2.6817 2.2003 2.2003 2.2882 1.2553 1.2553 1.1598
1.1598 0.8257 0.8257 0.7164 0.7164 0.7320 0.7320 0.6094 0.6094 0.4841
0.4841 0.4432 0.1329 0.3425 0.3037 0.3037 0.3179 0.3045 0.2769 0.2099
0.1990 0.2523 0.2523 0.2396 0.2452 0.1750 0.1728 0.1683 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.76937717
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -399831.05319544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.05214633
PAW double counting = 62482.17493345 -60861.88097172
entropy T*S EENTRO = 0.00207881
eigenvalues EBANDS = -2647.15619045
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76319767 eV
energy without entropy = -416.76527648 energy(sigma->0) = -416.76389061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11253
total energy-change (2. order) :-0.8051583E-01 (-0.4284290E-03)
number of electron 674.0000015 magnetization 0.2781800
augmentation part 200.1846464 magnetization 0.2406247
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.312297 electrons x Angstroem
Tr[quadrupol] -14403.585183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002853 eV
added-field ion interaction 12.180358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30519E-01 rms(broyden)= 0.30518E-01
rms(prec ) = 0.36812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5006
22.8363 7.6173 2.7849 2.7849 2.6147 2.1952 2.1952 1.2845 1.2845 1.2263
1.2263 0.8254 0.8254 0.7198 0.7198 0.7410 0.7410 0.7564 0.6641 0.5866
0.4882 0.4882 0.1329 0.3720 0.3398 0.3037 0.3037 0.3131 0.3010 0.2769
0.2099 0.1990 0.2502 0.2502 0.2399 0.2441 0.1750 0.1728 0.1683 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.82968541
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -399831.28835927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97227086
PAW double counting = 62479.59605158 -60859.30658148
entropy T*S EENTRO = 0.00238444
eigenvalues EBANDS = -2645.97778922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84371351 eV
energy without entropy = -416.84609794 energy(sigma->0) = -416.84450832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11526
total energy-change (2. order) :-0.6740813E-01 (-0.4473819E-03)
number of electron 674.0000015 magnetization 0.3476091
augmentation part 200.1837062 magnetization 0.3132386
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.288854 electrons x Angstroem
Tr[quadrupol] -14403.643569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002441 eV
added-field ion interaction 11.266016 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21781E-01 rms(broyden)= 0.21780E-01
rms(prec ) = 0.25590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5114
22.7294 8.7816 2.8095 2.7510 2.7510 2.1950 2.1950 1.3022 1.3022 1.2937
1.2937 0.8264 0.8264 0.7193 0.7193 0.8317 0.8317 0.7161 0.7161 0.5734
0.4906 0.4906 0.4339 0.1329 0.3520 0.3429 0.3037 0.3037 0.3071 0.2983
0.2755 0.2099 0.1990 0.2501 0.2501 0.2397 0.2439 0.1750 0.1728 0.1683
0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.91575646
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -399833.42631682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.91375579
PAW double counting = 62479.82810519 -60859.56579683
entropy T*S EENTRO = 0.00248167
eigenvalues EBANDS = -2642.90773128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91112163 eV
energy without entropy = -416.91360330 energy(sigma->0) = -416.91194886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11363
total energy-change (2. order) :-0.5157438E-01 (-0.2763529E-03)
number of electron 674.0000015 magnetization 0.3227157
augmentation part 200.1807177 magnetization 0.2673474
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.275034 electrons x Angstroem
Tr[quadrupol] -14403.615641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002213 eV
added-field ion interaction 10.726998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22544E-01 rms(broyden)= 0.22543E-01
rms(prec ) = 0.27258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5349
22.5741 10.1984 2.8556 2.8556 2.7701 2.1959 2.1959 1.6412 1.3018 1.3018
1.1375 1.1375 0.9415 0.8258 0.8258 0.7190 0.7190 0.6989 0.6989 0.5841
0.5841 0.4916 0.4916 0.1329 0.3819 0.3411 0.3037 0.3037 0.3237 0.3011
0.2861 0.2746 0.2099 0.1990 0.2499 0.2499 0.2396 0.2438 0.1750 0.1728
0.1683 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.37696557
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -399833.32743510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.87098503
PAW double counting = 62482.53864798 -60862.29914710
entropy T*S EENTRO = 0.00228627
eigenvalues EBANDS = -2642.45362285
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96269602 eV
energy without entropy = -416.96498229 energy(sigma->0) = -416.96345811
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11415
total energy-change (2. order) :-0.6268015E-01 (-0.1972857E-03)
number of electron 674.0000015 magnetization 0.2090271
augmentation part 200.1776491 magnetization 0.1524427
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.259276 electrons x Angstroem
Tr[quadrupol] -14403.623584
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001967 eV
added-field ion interaction 10.112425 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25154E-01 rms(broyden)= 0.25153E-01
rms(prec ) = 0.31809E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5389
22.6171 10.8961 2.9711 2.9711 2.6917 2.1957 2.1957 1.8943 1.2845 1.2845
1.1619 1.1619 0.9391 0.8254 0.8254 0.7193 0.7193 0.7195 0.7195 0.6216
0.6216 0.4867 0.4867 0.4618 0.1329 0.3731 0.3441 0.3037 0.3037 0.3110
0.3078 0.1990 0.2099 0.2801 0.2730 0.2498 0.2498 0.2397 0.2434 0.1750
0.1728 0.1683 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.76263944
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -399834.18143645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82118904
PAW double counting = 62481.84546666 -60861.60598280
entropy T*S EENTRO = 0.00227039
eigenvalues EBANDS = -2640.99814664
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02537616 eV
energy without entropy = -417.02764655 energy(sigma->0) = -417.02613296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10978
total energy-change (2. order) :-0.4508559E-01 (-0.7780086E-04)
number of electron 674.0000015 magnetization 0.0573664
augmentation part 200.1767244 magnetization 0.0208558
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.246055 electrons x Angstroem
Tr[quadrupol] -14403.697962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001771 eV
added-field ion interaction 9.596765 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16026E-01 rms(broyden)= 0.16026E-01
rms(prec ) = 0.19596E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5440
22.7371 11.3072 3.0946 3.0946 2.4282 2.4282 2.1950 2.1950 1.2918 1.2918
1.2430 1.0891 1.0891 0.8254 0.8254 0.7194 0.7194 0.8018 0.6858 0.6858
0.5888 0.5888 0.4882 0.4882 0.3890 0.1329 0.3409 0.3409 0.3037 0.3037
0.3039 0.3039 0.2099 0.1990 0.2770 0.2672 0.2499 0.2499 0.2397 0.2435
0.1750 0.1728 0.1683 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.24717463
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -399836.37628277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78277363
PAW double counting = 62479.45891982 -60859.21821228
entropy T*S EENTRO = 0.00224440
eigenvalues EBANDS = -2638.29570338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07046175 eV
energy without entropy = -417.07270616 energy(sigma->0) = -417.07120989
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11060
total energy-change (2. order) :-0.3359207E-01 (-0.5118382E-04)
number of electron 674.0000015 magnetization -0.0493624
augmentation part 200.1764294 magnetization -0.0563663
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.233741 electrons x Angstroem
Tr[quadrupol] -14403.785182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001598 eV
added-field ion interaction 9.116465 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77592E-02 rms(broyden)= 0.77585E-02
rms(prec ) = 0.86251E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5686
23.0641 10.8845 3.2005 2.2016 2.2016 2.4252 2.4252 1.3981 1.3981 1.1573
1.1573 0.8023 0.8023 0.6704 0.6704 0.6508 0.6508 0.6271 0.5558 0.5558
0.4230 0.4230 0.3811 0.1314 0.3516 0.3221 0.1643 0.1682 0.1753 0.1730
0.3075 0.2937 0.1991 0.2133 0.2743 0.2619 0.2393 0.2501 0.2501 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.76704758
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -399838.82879822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75602394
PAW double counting = 62476.18509287 -60855.93486135
entropy T*S EENTRO = 0.00238456
eigenvalues EBANDS = -2635.37956740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10405383 eV
energy without entropy = -417.10643839 energy(sigma->0) = -417.10484868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10552
total energy-change (2. order) :-0.1407249E-01 (-0.1821791E-04)
number of electron 674.0000015 magnetization -0.0466454
augmentation part 200.1760949 magnetization -0.0315715
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.224884 electrons x Angstroem
Tr[quadrupol] -14403.852417
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001480 eV
added-field ion interaction 8.771037 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61526E-02 rms(broyden)= 0.61522E-02
rms(prec ) = 0.68352E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5729
23.0408 11.2814 3.7703 2.2058 2.2058 2.4488 2.4488 1.4438 1.4438 1.1838
1.1838 0.7877 0.7877 0.6731 0.6731 0.8122 0.6430 0.6430 0.5524 0.5524
0.5395 0.4229 0.1303 0.3817 0.3744 0.3478 0.1643 0.1682 0.1731 0.1753
0.3150 0.3067 0.1991 0.2134 0.2814 0.2759 0.2393 0.2434 0.2498 0.2520
0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.42173854
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -399840.85159617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75060837
PAW double counting = 62471.92044111 -60851.64238903
entropy T*S EENTRO = 0.00250875
eigenvalues EBANDS = -2633.04806206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11812631 eV
energy without entropy = -417.12063507 energy(sigma->0) = -417.11896256
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9074
total energy-change (2. order) :-0.9602585E-02 (-0.9808773E-05)
number of electron 674.0000015 magnetization -0.0381259
augmentation part 200.1758235 magnetization -0.0233181
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.220178 electrons x Angstroem
Tr[quadrupol] -14403.875411
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001418 eV
added-field ion interaction 8.587493 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57703E-02 rms(broyden)= 0.57702E-02
rms(prec ) = 0.73228E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5758
23.0494 11.7342 4.0363 2.1950 2.1950 2.4782 2.4782 1.4956 1.4956 1.2821
1.2821 0.8963 0.7985 0.7985 0.6751 0.6751 0.6624 0.6624 0.5589 0.5589
0.6093 0.4853 0.1225 0.3926 0.3926 0.3535 0.3328 0.1643 0.1682 0.1753
0.1731 0.3102 0.3041 0.1991 0.2133 0.2774 0.2729 0.2392 0.2505 0.2505
0.2432 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.23825609
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -399841.75040355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74546358
PAW double counting = 62472.07894017 -60851.79921973
entropy T*S EENTRO = 0.00249930
eigenvalues EBANDS = -2631.97188893
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12772890 eV
energy without entropy = -417.13022820 energy(sigma->0) = -417.12856200
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8787
total energy-change (2. order) :-0.6344389E-02 (-0.7721661E-05)
number of electron 674.0000015 magnetization -0.0295703
augmentation part 200.1758388 magnetization -0.0171464
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.217460 electrons x Angstroem
Tr[quadrupol] -14403.889236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001383 eV
added-field ion interaction 8.481481 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27123E-02 rms(broyden)= 0.27121E-02
rms(prec ) = 0.30025E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5717
23.0417 11.9518 4.2684 2.6475 2.1993 2.1993 2.3045 1.5884 1.3211 1.3211
1.2441 1.2441 0.8528 0.7997 0.7997 0.6749 0.6749 0.6439 0.6439 0.5658
0.5658 0.5691 0.4329 0.1262 0.3817 0.3698 0.3473 0.1643 0.1682 0.1753
0.1729 0.3219 0.3098 0.3026 0.1991 0.2132 0.2746 0.2724 0.2503 0.2503
0.2392 0.2442 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.13227809
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -399842.28427546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74061960
PAW double counting = 62472.36178749 -60852.08004713
entropy T*S EENTRO = 0.00251503
eigenvalues EBANDS = -2631.33557509
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13407329 eV
energy without entropy = -417.13658831 energy(sigma->0) = -417.13491163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7778
total energy-change (2. order) :-0.2242388E-02 (-0.3295341E-05)
number of electron 674.0000015 magnetization -0.0199214
augmentation part 200.1757581 magnetization -0.0101128
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.216113 electrons x Angstroem
Tr[quadrupol] -14403.897361
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001366 eV
added-field ion interaction 8.428959 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18556E-02 rms(broyden)= 0.18554E-02
rms(prec ) = 0.19954E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5614
23.0170 12.0052 4.4065 2.2157 2.2157 2.6157 2.3634 1.7853 1.3231 1.3231
1.3556 1.3556 0.8230 0.8230 0.6698 0.6698 0.8549 0.5782 0.5782 0.6629
0.6380 0.5770 0.4419 0.1275 0.4035 0.3614 0.3614 0.3495 0.1643 0.1682
0.1752 0.1728 0.3245 0.1993 0.3093 0.2998 0.2123 0.2763 0.2714 0.2503
0.2503 0.2392 0.2447 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.07977314
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -399842.67170330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73925560
PAW double counting = 62472.69337159 -60852.41030589
entropy T*S EENTRO = 0.00252640
eigenvalues EBANDS = -2630.89785741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13631567 eV
energy without entropy = -417.13884208 energy(sigma->0) = -417.13715781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6764
total energy-change (2. order) :-0.5852168E-03 (-0.1296155E-05)
number of electron 674.0000015 magnetization -0.0123211
augmentation part 200.1755205 magnetization -0.0053086
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.215377 electrons x Angstroem
Tr[quadrupol] -14403.933378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001357 eV
added-field ion interaction 9.042842 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11365E-02 rms(broyden)= 0.11363E-02
rms(prec ) = 0.11907E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5442
20.8880 11.7589 3.9147 1.8559 1.8559 2.2731 2.2731 1.9486 1.1257 1.1257
1.1577 0.7964 0.7964 0.8929 0.7912 0.7912 0.6335 0.6168 0.5311 0.5311
0.4197 0.1159 0.3865 0.3521 0.3521 0.1643 0.1747 0.1684 0.1718 0.1991
0.3195 0.3077 0.3018 0.2775 0.2712 0.2558 0.2360 0.2477 0.2449 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.69366565
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -399842.95539585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74001039
PAW double counting = 62472.88243826 -60852.59800547
entropy T*S EENTRO = 0.00252126
eigenvalues EBANDS = -2631.23075931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13690089 eV
energy without entropy = -417.13942215 energy(sigma->0) = -417.13774131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6403
total energy-change (2. order) :-0.2086192E-03 (-0.6489469E-06)
number of electron 674.0000015 magnetization -0.0110566
augmentation part 200.1753691 magnetization -0.0063654
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.214949 electrons x Angstroem
Tr[quadrupol] -14403.967323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001352 eV
added-field ion interaction 9.666210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99999E-03 rms(broyden)= 0.99973E-03
rms(prec ) = 0.11081E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5344
20.9639 11.8167 3.9820 1.8915 1.8915 2.3227 2.3227 2.0305 1.2412 1.2412
0.7966 0.7966 1.0269 0.8877 0.8849 0.8849 0.6395 0.6275 0.5735 0.5735
0.4155 0.1149 0.3881 0.3607 0.3557 0.1643 0.1684 0.1747 0.1718 0.1991
0.3283 0.3078 0.3024 0.2907 0.2771 0.2706 0.2321 0.2554 0.2486 0.2434
0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.31703917
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -399843.17222392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74096809
PAW double counting = 62473.02887796 -60852.74419927
entropy T*S EENTRO = 0.00252751
eigenvalues EBANDS = -2631.63872323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13710951 eV
energy without entropy = -417.13963702 energy(sigma->0) = -417.13795201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4963
total energy-change (2. order) :-0.1860650E-03 (-0.3886534E-06)
number of electron 674.0000015 magnetization -0.0083926
augmentation part 200.1755125 magnetization -0.0042503
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.214928 electrons x Angstroem
Tr[quadrupol] -14404.029598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001351 eV
added-field ion interaction 10.947800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73466E-03 rms(broyden)= 0.73432E-03
rms(prec ) = 0.76311E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5305
20.9422 11.8554 4.1132 2.4622 2.4622 1.8777 1.8777 2.0877 1.2227 1.2227
1.1390 1.1390 0.7863 0.7863 0.8981 0.8981 0.6446 0.6325 0.6000 0.6000
0.5881 0.4229 0.1138 0.3844 0.3517 0.3517 0.1643 0.1747 0.1718 0.1683
0.1989 0.2148 0.3194 0.3081 0.3022 0.2796 0.2715 0.2594 0.2530 0.2429
0.2449 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.59862926
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -399843.19574327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74083692
PAW double counting = 62473.05109894 -60852.76677167
entropy T*S EENTRO = 0.00252529
eigenvalues EBANDS = -2632.89649523
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13729558 eV
energy without entropy = -417.13982086 energy(sigma->0) = -417.13813734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4989
total energy-change (2. order) :-0.9755081E-04 (-0.2973069E-06)
number of electron 674.0000015 magnetization -0.0080159
augmentation part 200.1755047 magnetization -0.0048936
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.214879 electrons x Angstroem
Tr[quadrupol] -14404.092801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001351 eV
added-field ion interaction 12.227566 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63508E-03 rms(broyden)= 0.63469E-03
rms(prec ) = 0.68232E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5226
21.0378 11.8762 4.1149 2.5746 2.5746 1.8882 1.8882 2.1127 1.4808 1.4260
1.0908 1.0908 0.7874 0.7874 0.9149 0.7897 0.7897 0.6282 0.6278 0.5810
0.5810 0.4388 0.1108 0.4028 0.3763 0.3540 0.3409 0.1643 0.1683 0.1747
0.1718 0.1980 0.2099 0.3176 0.3075 0.3013 0.2789 0.2715 0.2569 0.2525
0.2432 0.2458 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.87839630
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -399843.27146463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74114040
PAW double counting = 62473.15417222 -60852.87068630
entropy T*S EENTRO = 0.00252859
eigenvalues EBANDS = -2634.10010389
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13739313 eV
energy without entropy = -417.13992171 energy(sigma->0) = -417.13823599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4144
total energy-change (2. order) :-0.7945280E-04 (-0.1696860E-06)
number of electron 674.0000015 magnetization -0.0059739
augmentation part 200.1755290 magnetization -0.0031924
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.215063 electrons x Angstroem
Tr[quadrupol] -14404.121190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001353 eV
added-field ion interaction 12.879681 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56308E-03 rms(broyden)= 0.56266E-03
rms(prec ) = 0.60190E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5193
21.0880 11.8812 4.1315 2.8481 1.8936 1.8936 2.4885 2.2779 1.7357 1.3294
1.1338 1.1338 0.7784 0.7784 0.9023 0.8488 0.8488 0.6687 0.6472 0.6266
0.5703 0.5703 0.4283 0.1123 0.3855 0.3734 0.3524 0.1643 0.1747 0.1683
0.1718 0.1975 0.2031 0.3296 0.3149 0.3064 0.2994 0.2790 0.2713 0.2566
0.2507 0.2429 0.2452 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.53050861
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -399843.27337363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74114525
PAW double counting = 62473.19805078 -60852.91542185
entropy T*S EENTRO = 0.00252686
eigenvalues EBANDS = -2634.74953279
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13747258 eV
energy without entropy = -417.13999944 energy(sigma->0) = -417.13831487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.6991583E-04 (-0.1100854E-06)
number of electron 674.0000015 magnetization -0.0038533
augmentation part 200.1755135 magnetization -0.0016393
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.215256 electrons x Angstroem
Tr[quadrupol] -14404.149274
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001356 eV
added-field ion interaction 13.533491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40773E-03 rms(broyden)= 0.40715E-03
rms(prec ) = 0.43448E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2533
11.8561 8.8161 3.1118 2.4414 2.4414 1.6415 1.6415 1.9997 1.7595 1.2872
1.2872 1.0870 0.7290 0.7290 0.7682 0.7682 0.7054 0.6305 0.5566 0.5566
0.4566 0.1285 0.3804 0.3562 0.3484 0.1741 0.1718 0.1642 0.1683 0.2027
0.3209 0.3118 0.3084 0.2960 0.2778 0.2713 0.2522 0.2415 0.2442 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.18431623
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -399843.25297766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74110676
PAW double counting = 62473.23025653 -60852.94800261
entropy T*S EENTRO = 0.00252485
eigenvalues EBANDS = -2635.42339079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13754250 eV
energy without entropy = -417.14006735 energy(sigma->0) = -417.13838411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3602
total energy-change (2. order) :-0.6181010E-04 (-0.7156752E-07)
number of electron 674.0000015 magnetization -0.0034447
augmentation part 200.1754807 magnetization -0.0018024
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.215358 electrons x Angstroem
Tr[quadrupol] -14404.178366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001357 eV
added-field ion interaction 14.182419 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26625E-03 rms(broyden)= 0.26536E-03
rms(prec ) = 0.28396E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2581
11.8539 8.7919 3.0005 3.0005 2.4462 1.7041 1.7041 2.2204 1.7187 1.3837
1.2123 1.0961 0.7317 0.7317 0.8466 0.8466 0.7128 0.6244 0.5830 0.5830
0.5728 0.1289 0.4055 0.3773 0.3589 0.1642 0.1741 0.1717 0.1683 0.1986
0.3377 0.3116 0.3116 0.2974 0.2789 0.2781 0.2711 0.2523 0.2413 0.2443
0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.83324272
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -399843.24509271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74113170
PAW double counting = 62473.23426327 -60852.95198447
entropy T*S EENTRO = 0.00252574
eigenvalues EBANDS = -2636.08031475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13760431 eV
energy without entropy = -417.14013004 energy(sigma->0) = -417.13844622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3405
total energy-change (2. order) :-0.8612158E-04 (-0.6040690E-07)
number of electron 674.0000015 magnetization -0.0022837
augmentation part 200.1754515 magnetization -0.0008125
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.215446 electrons x Angstroem
Tr[quadrupol] -14404.207564
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001358 eV
added-field ion interaction 14.831053 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24161E-03 rms(broyden)= 0.24063E-03
rms(prec ) = 0.24871E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2652
11.8649 8.5967 3.7045 3.2117 2.4694 2.2645 1.6487 1.6487 1.6354 1.6354
1.1885 1.1885 1.0452 0.7135 0.7135 0.8362 0.6935 0.6935 0.6266 0.5602
0.5602 0.4851 0.1294 0.3929 0.3591 0.3591 0.1642 0.1717 0.1740 0.1682
0.1993 0.3269 0.3141 0.3097 0.2950 0.2779 0.2712 0.2602 0.2526 0.2409
0.2450 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.48187554
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -399843.24407163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74112956
PAW double counting = 62473.19015687 -60852.90767944
entropy T*S EENTRO = 0.00252287
eigenvalues EBANDS = -2636.73024838
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13769043 eV
energy without entropy = -417.14021329 energy(sigma->0) = -417.13853138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3573
total energy-change (2. order) :-0.7843818E-04 (-0.7024851E-07)
number of electron 674.0000015 magnetization -0.0022267
augmentation part 200.1754093 magnetization -0.0012208
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.215598 electrons x Angstroem
Tr[quadrupol] -14404.203808
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001360 eV
added-field ion interaction 14.841510 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20212E-03 rms(broyden)= 0.20095E-03
rms(prec ) = 0.22591E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2775
11.9006 8.1835 4.8308 3.1780 2.5200 1.6163 1.6163 2.1872 1.9598 1.7610
1.2502 1.2502 1.1136 0.7171 0.7171 0.8071 0.7197 0.7197 0.6273 0.6037
0.5643 0.5643 0.1198 0.4106 0.1874 0.1642 0.1719 0.1741 0.1682 0.3857
0.3565 0.3522 0.3292 0.3131 0.3113 0.2943 0.2775 0.2712 0.2410 0.2448
0.2441 0.2523 0.2550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.49233099
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -399843.26048670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74122527
PAW double counting = 62473.15826001 -60852.87567907
entropy T*S EENTRO = 0.00252434
eigenvalues EBANDS = -2636.72456789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13776886 eV
energy without entropy = -417.14029320 energy(sigma->0) = -417.13861031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2772
total energy-change (2. order) :-0.7058326E-04 (-0.2640204E-07)
number of electron 674.0000015 magnetization -0.0021864
augmentation part 200.1754097 magnetization -0.0013497
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.215701 electrons x Angstroem
Tr[quadrupol] -14404.232989
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001361 eV
added-field ion interaction 15.492181 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16233E-03 rms(broyden)= 0.16087E-03
rms(prec ) = 0.16613E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2959
11.9688 8.7437 5.4306 3.2016 2.5062 1.6275 1.6275 2.1592 2.1592 1.7537
1.2808 1.2808 1.1560 0.7405 0.7405 0.8079 0.8079 0.6714 0.6714 0.6211
0.5581 0.5581 0.4864 0.1198 0.3931 0.3622 0.3622 0.1872 0.1642 0.1743
0.1719 0.1682 0.3406 0.3222 0.3138 0.3044 0.2910 0.2775 0.2712 0.2404
0.2528 0.2528 0.2440 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.14300098
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -399843.24352653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74116612
PAW double counting = 62473.12548426 -60852.84288312
entropy T*S EENTRO = 0.00252399
eigenvalues EBANDS = -2637.39222933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13783945 eV
energy without entropy = -417.14036344 energy(sigma->0) = -417.13868078
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2867
total energy-change (2. order) :-0.4899200E-04 (-0.2862695E-07)
number of electron 674.0000015 magnetization -0.0013646
augmentation part 200.1754157 magnetization -0.0006728
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.215807 electrons x Angstroem
Tr[quadrupol] -14404.230418
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001363 eV
added-field ion interaction 15.499789 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13370E-03 rms(broyden)= 0.13193E-03
rms(prec ) = 0.13620E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2868
11.8794 6.4106 6.4106 2.9326 2.4794 2.2215 2.2215 0.9790 0.9790 1.2750
1.1743 1.1743 0.8814 0.8814 0.8838 0.7253 0.6639 0.5405 0.5405 0.6042
0.5658 0.1167 0.4151 0.3922 0.1740 0.1642 0.1681 0.1924 0.3537 0.3375
0.3237 0.3044 0.2978 0.2792 0.2725 0.2684 0.2518 0.2518 0.2411 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.15060796
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -399843.23579798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74112923
PAW double counting = 62473.12629013 -60852.84385764
entropy T*S EENTRO = 0.00252324
eigenvalues EBANDS = -2637.40740756
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13788844 eV
energy without entropy = -417.14041168 energy(sigma->0) = -417.13872952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3088
total energy-change (2. order) :-0.3966939E-04 (-0.3779970E-07)
number of electron 674.0000015 magnetization -0.0008853
augmentation part 200.1754017 magnetization -0.0004621
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.215853 electrons x Angstroem
Tr[quadrupol] -14404.228236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001363 eV
added-field ion interaction 15.503080 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93516E-04 rms(broyden)= 0.90967E-04
rms(prec ) = 0.10168E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3053
11.8982 6.8782 6.8782 2.9751 2.6213 2.2807 2.2807 1.4604 1.0084 1.0084
1.1210 1.1210 1.1427 0.8750 0.8092 0.7646 0.6896 0.5332 0.5332 0.6303
0.5906 0.4662 0.1174 0.4059 0.3772 0.1741 0.1681 0.1642 0.1922 0.2087
0.3496 0.3363 0.3229 0.3024 0.2925 0.2728 0.2713 0.2447 0.2461 0.2529
0.2536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.15389801
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -399843.23749355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74113804
PAW double counting = 62473.14388942 -60852.86160330
entropy T*S EENTRO = 0.00252389
eigenvalues EBANDS = -2637.40890479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13792811 eV
energy without entropy = -417.14045200 energy(sigma->0) = -417.13876941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2905
total energy-change (2. order) :-0.2736229E-04 (-0.2872804E-07)
number of electron 674.0000015 magnetization -0.0006180
augmentation part 200.1754012 magnetization -0.0003852
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.216044 electrons x Angstroem
Tr[quadrupol] -14403.932611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001365 eV
added-field ion interaction 9.715435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93960E-04 rms(broyden)= 0.91417E-04
rms(prec ) = 0.12972E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3088
11.9015 7.1690 7.1690 3.0582 2.7354 2.3059 2.3059 1.5069 1.0002 1.0002
1.1794 1.1105 1.1105 0.8692 0.8083 0.8083 0.7825 0.5340 0.5340 0.6077
0.5865 0.5865 0.1055 0.4348 0.3913 0.1741 0.1680 0.1642 0.1916 0.1961
0.3581 0.3341 0.3341 0.3157 0.3011 0.2909 0.2732 0.2714 0.2447 0.2458
0.2516 0.2545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.36625080
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -399843.23607966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74114217
PAW double counting = 62473.15967332 -60852.87751121
entropy T*S EENTRO = 0.00252267
eigenvalues EBANDS = -2631.62257775
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13795547 eV
energy without entropy = -417.14047814 energy(sigma->0) = -417.13879636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2499
total energy-change (2. order) :-0.9658244E-05 (-0.1141900E-07)
number of electron 674.0000015 magnetization -0.0006180
augmentation part 200.1754012 magnetization -0.0003852
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.216003 electrons x Angstroem
Tr[quadrupol] -14403.801310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001365 eV
added-field ion interaction 7.135701 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.78651696
Ewald energy TEWEN = 350016.37799087
-Hartree energ DENC = -399843.23283832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74113855
PAW double counting = 62473.16198173 -60852.87978043
entropy T*S EENTRO = 0.00252291
eigenvalues EBANDS = -2629.04613071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13796513 eV
energy without entropy = -417.14048804 energy(sigma->0) = -417.13880610
--------------------------------------------------------------------------------------------------------
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 -74.0098 2 -74.0085 3 -74.0106 4 -74.0066 5 -74.0053
6 -73.9891 7 -74.0071 8 -74.0050 9 -73.9903 10 -74.0056
11 -74.0074 12 -74.0064 13 -73.9898 14 -74.0045 15 -74.0049
16 -73.9897 17 -74.5122 18 -74.5048 19 -74.5123 20 -74.4957
21 -74.5105 22 -74.4967 23 -74.5062 24 -74.4760 25 -74.5114
26 -74.5140 27 -74.4979 28 -74.4831 29 -74.5264 30 -74.5211
31 -74.4789 32 -74.5221 33 -74.4769 34 -74.4682 35 -74.4896
36 -74.4805 37 -74.4781 38 -74.4835 39 -74.4841 40 -74.4780
41 -74.4784 42 -74.4877 43 -74.4848 44 -74.4837 45 -74.4820
46 -74.4876 47 -74.4842 48 -74.4758 49 -74.0239 50 -73.9545
51 -74.2925 52 -73.9620 53 -73.9571 54 -73.9766 55 -73.9513
56 -73.9918 57 -73.9556 58 -73.9567 59 -73.9723 60 -73.9860
61 -73.9857 62 -73.9701 63 -73.9928 64 -73.9852 65 -41.5139
66 -41.2660 67 -40.0250 68 -40.8058 69 -78.1753 70 -77.3360
71 -75.7575 72 -76.0991 73 -94.1453
E-fermi : -0.3162 XC(G=0): -5.1524 alpha+bet : -5.3732
Fermi energy: -0.3162260680
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3234 1.00000
2 -22.6340 1.00000
3 -21.6627 1.00000
4 -20.6102 1.00000
5 -10.3535 1.00000
6 -10.1535 1.00000
7 -9.9418 1.00000
8 -9.6678 1.00000
9 -8.5922 1.00000
10 -8.1130 1.00000
11 -8.1075 1.00000
12 -8.1058 1.00000
13 -8.1019 1.00000
14 -8.0958 1.00000
15 -8.0944 1.00000
16 -7.8143 1.00000
17 -7.4631 1.00000
18 -7.4108 1.00000
19 -7.2042 1.00000
20 -7.1719 1.00000
21 -7.1678 1.00000
22 -7.1195 1.00000
23 -7.0288 1.00000
24 -7.0270 1.00000
25 -7.0260 1.00000
26 -7.0216 1.00000
27 -7.0197 1.00000
28 -7.0178 1.00000
29 -7.0165 1.00000
30 -7.0143 1.00000
31 -6.8645 1.00000
32 -6.5671 1.00000
33 -6.5632 1.00000
34 -6.5577 1.00000
35 -6.2910 1.00000
36 -6.2740 1.00000
37 -6.2734 1.00000
38 -6.2711 1.00000
39 -6.2622 1.00000
40 -6.2595 1.00000
41 -6.2575 1.00000
42 -6.2554 1.00000
43 -6.2533 1.00000
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45 -6.2521 1.00000
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48 -6.2469 1.00000
49 -6.2453 1.00000
50 -6.2274 1.00000
51 -6.1675 1.00000
52 -6.1656 1.00000
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54 -6.1180 1.00000
55 -6.1157 1.00000
56 -6.1061 1.00000
57 -6.1022 1.00000
58 -6.0976 1.00000
59 -6.0940 1.00000
60 -6.0574 1.00000
61 -5.9523 1.00000
62 -5.9057 1.00000
63 -5.9024 1.00000
64 -5.9006 1.00000
65 -5.8953 1.00000
66 -5.8867 1.00000
67 -5.8228 1.00000
68 -5.7817 1.00000
69 -5.7786 1.00000
70 -5.7744 1.00000
71 -5.7727 1.00000
72 -5.7712 1.00000
73 -5.7305 1.00000
74 -5.4378 1.00000
75 -5.4287 1.00000
76 -5.4268 1.00000
77 -5.4256 1.00000
78 -5.4240 1.00000
79 -5.4217 1.00000
80 -5.3694 1.00000
81 -5.3465 1.00000
82 -5.3416 1.00000
83 -5.2836 1.00000
84 -5.2759 1.00000
85 -5.2724 1.00000
86 -5.2720 1.00000
87 -5.2713 1.00000
88 -5.2532 1.00000
89 -5.2365 1.00000
90 -5.2355 1.00000
91 -5.2311 1.00000
92 -5.2281 1.00000
93 -5.2239 1.00000
94 -5.2210 1.00000
95 -4.9657 1.00000
96 -4.8434 1.00000
97 -4.8310 1.00000
98 -4.8284 1.00000
99 -4.8247 1.00000
100 -4.8189 1.00000
101 -4.7933 1.00000
102 -4.7725 1.00000
103 -4.7708 1.00000
104 -4.7649 1.00000
105 -4.7625 1.00000
106 -4.7603 1.00000
107 -4.7591 1.00000
108 -4.7581 1.00000
109 -4.7538 1.00000
110 -4.7536 1.00000
111 -4.7496 1.00000
112 -4.7462 1.00000
113 -4.7113 1.00000
114 -4.6230 1.00000
115 -4.6164 1.00000
116 -4.6127 1.00000
117 -4.6097 1.00000
118 -4.6082 1.00000
119 -4.5470 1.00000
120 -4.4077 1.00000
121 -4.3441 1.00000
122 -4.3336 1.00000
123 -4.3292 1.00000
124 -4.3250 1.00000
125 -4.3220 1.00000
126 -4.3185 1.00000
127 -4.3153 1.00000
128 -4.3143 1.00000
129 -4.2651 1.00000
130 -4.2293 1.00000
131 -4.2240 1.00000
132 -4.2108 1.00000
133 -4.1805 1.00000
134 -4.1756 1.00000
135 -4.1632 1.00000
136 -4.1619 1.00000
137 -4.1583 1.00000
138 -4.1570 1.00000
139 -4.1322 1.00000
140 -4.0237 1.00000
141 -4.0150 1.00000
142 -4.0108 1.00000
143 -4.0069 1.00000
144 -4.0043 1.00000
145 -3.9990 1.00000
146 -3.9960 1.00000
147 -3.9923 1.00000
148 -3.9732 1.00000
149 -3.8862 1.00000
150 -3.8842 1.00000
151 -3.7928 1.00000
152 -3.7892 1.00000
153 -3.7844 1.00000
154 -3.7828 1.00000
155 -3.7784 1.00000
156 -3.7611 1.00000
157 -3.7046 1.00000
158 -3.6973 1.00000
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160 -3.5526 1.00000
161 -3.5377 1.00000
162 -3.5371 1.00000
163 -3.5343 1.00000
164 -3.5317 1.00000
165 -3.5227 1.00000
166 -3.4623 1.00000
167 -3.4507 1.00000
168 -3.4451 1.00000
169 -3.4424 1.00000
170 -3.4315 1.00000
171 -3.4262 1.00000
172 -3.4222 1.00000
173 -3.4197 1.00000
174 -3.3764 1.00000
175 -3.3723 1.00000
176 -3.3605 1.00000
177 -3.3509 1.00000
178 -3.3459 1.00000
179 -3.3433 1.00000
180 -3.3426 1.00000
181 -3.3400 1.00000
182 -3.3376 1.00000
183 -3.3365 1.00000
184 -3.3340 1.00000
185 -3.3318 1.00000
186 -3.3291 1.00000
187 -3.3255 1.00000
188 -3.3249 1.00000
189 -3.3187 1.00000
190 -3.3172 1.00000
191 -3.3149 1.00000
192 -3.3128 1.00000
193 -3.3017 1.00000
194 -3.2544 1.00000
195 -3.2023 1.00000
196 -3.2010 1.00000
197 -3.1928 1.00000
198 -3.1887 1.00000
199 -3.1868 1.00000
200 -3.1824 1.00000
201 -3.1407 1.00000
202 -3.1400 1.00000
203 -3.1320 1.00000
204 -3.1240 1.00000
205 -3.1185 1.00000
206 -3.0957 1.00000
207 -3.0850 1.00000
208 -3.0436 1.00000
209 -3.0398 1.00000
210 -3.0379 1.00000
211 -3.0181 1.00000
212 -3.0151 1.00000
213 -3.0113 1.00000
214 -2.9946 1.00000
215 -2.9728 1.00000
216 -2.9203 1.00000
217 -2.7525 1.00000
218 -2.6388 1.00000
219 -2.6344 1.00000
220 -2.6335 1.00000
221 -2.6322 1.00000
222 -2.6296 1.00000
223 -2.6245 1.00000
224 -2.5598 1.00000
225 -2.5578 1.00000
226 -2.5555 1.00000
227 -2.5517 1.00000
228 -2.5513 1.00000
229 -2.5474 1.00000
230 -2.5323 1.00000
231 -2.5285 1.00000
232 -2.5235 1.00000
233 -2.4484 1.00000
234 -2.4391 1.00000
235 -2.4136 1.00000
236 -2.3733 1.00000
237 -2.3691 1.00000
238 -2.3631 1.00000
239 -2.3614 1.00000
240 -2.3591 1.00000
241 -2.3500 1.00000
242 -2.2786 1.00000
243 -2.2611 1.00000
244 -2.2568 1.00000
245 -2.2522 1.00000
246 -2.2500 1.00000
247 -2.1556 1.00000
248 -1.9973 1.00000
249 -1.9891 1.00000
250 -1.9861 1.00000
251 -1.9679 1.00000
252 -1.9671 1.00000
253 -1.9654 1.00000
254 -1.9157 1.00000
255 -1.9019 1.00000
256 -1.8959 1.00000
257 -1.8854 1.00000
258 -1.8737 1.00000
259 -1.8694 1.00000
260 -1.8677 1.00000
261 -1.8665 1.00000
262 -1.8358 1.00000
263 -1.8351 1.00000
264 -1.8323 1.00000
265 -1.8301 1.00000
266 -1.8290 1.00000
267 -1.8235 1.00000
268 -1.6908 1.00000
269 -1.6842 1.00000
270 -1.6802 1.00000
271 -1.6764 1.00000
272 -1.6661 1.00000
273 -1.6494 1.00000
274 -1.6473 1.00000
275 -1.6032 1.00000
276 -1.5916 1.00000
277 -1.5869 1.00000
278 -1.5834 1.00000
279 -1.5635 1.00000
280 -1.5439 1.00000
281 -1.5432 1.00000
282 -1.5346 1.00000
283 -1.5306 1.00000
284 -1.5284 1.00000
285 -1.5266 1.00000
286 -1.5215 1.00000
287 -1.3998 1.00000
288 -1.3984 1.00000
289 -1.3897 1.00000
290 -1.3844 1.00000
291 -1.3806 1.00000
292 -1.3785 1.00000
293 -1.3753 1.00000
294 -1.3452 1.00000
295 -1.2805 1.00000
296 -1.2761 1.00000
297 -1.2640 1.00000
298 -1.0898 1.00000
299 -1.0847 1.00000
300 -1.0573 1.00000
301 -0.8874 1.00000
302 -0.8784 1.00000
303 -0.8572 1.00000
304 -0.8510 1.00000
305 -0.8482 1.00000
306 -0.8447 1.00000
307 -0.8035 1.00000
308 -0.8013 1.00000
309 -0.7669 1.00000
310 -0.6637 1.00000
311 -0.6568 1.00000
312 -0.6535 1.00000
313 -0.6479 1.00000
314 -0.6453 1.00000
315 -0.5808 1.00000
316 -0.5530 1.00000
317 -0.5437 1.00000
318 -0.4798 1.00002
319 -0.4551 1.00031
320 -0.4529 1.00038
321 -0.4454 1.00079
322 -0.3486 0.93990
323 -0.3386 0.83961
324 -0.2937 0.15874
325 -0.2909 0.12598
326 -0.2768 0.01298
327 -0.2754 0.00561
328 -0.2738 -0.00151
329 -0.2715 -0.01045
330 -0.2711 -0.01176
331 -0.2678 -0.02146
332 -0.2654 -0.02679
333 -0.2646 -0.02823
334 -0.2634 -0.03006
335 -0.2451 -0.03094
336 -0.2276 -0.01553
337 -0.2247 -0.01331
338 -0.2222 -0.01152
339 -0.0755 -0.00000
340 -0.0719 -0.00000
341 -0.0593 -0.00000
342 -0.0512 -0.00000
343 -0.0491 -0.00000
344 -0.0461 -0.00000
345 -0.0424 -0.00000
346 -0.0421 -0.00000
347 -0.0236 -0.00000
348 -0.0221 -0.00000
349 -0.0180 -0.00000
350 -0.0142 -0.00000
351 -0.0118 -0.00000
352 -0.0091 -0.00000
353 0.1235 -0.00000
354 0.2446 -0.00000
355 0.2469 -0.00000
356 0.2509 -0.00000
357 0.2727 -0.00000
358 0.2746 -0.00000
359 0.2854 -0.00000
360 0.3876 -0.00000
361 0.6213 -0.00000
362 0.6255 -0.00000
363 0.6787 -0.00000
364 1.7355 0.00000
365 1.7365 0.00000
366 1.7382 0.00000
367 1.7406 0.00000
368 1.7417 0.00000
369 1.7425 0.00000
370 1.9627 0.00000
371 2.0219 0.00000
372 2.0516 0.00000
373 2.0599 0.00000
374 2.0736 0.00000
375 2.0769 0.00000
376 2.0859 0.00000
377 2.0909 0.00000
378 2.2149 0.00000
379 2.2542 0.00000
380 2.2582 0.00000
381 2.2678 0.00000
382 2.2745 0.00000
383 2.2802 0.00000
384 2.3103 0.00000
385 2.4067 0.00000
386 2.4105 0.00000
387 2.4464 0.00000
388 2.5762 0.00000
389 2.7546 0.00000
390 2.7612 0.00000
391 2.7668 0.00000
392 3.3607 0.00000
393 3.3857 0.00000
394 3.3905 0.00000
395 3.3978 0.00000
396 3.4134 0.00000
397 3.4990 0.00000
398 4.1010 0.00000
399 4.1857 0.00000
400 4.2671 0.00000
401 4.3688 0.00000
402 4.3942 0.00000
403 4.4615 0.00000
404 4.6611 0.00000
405 5.1546 0.00000
406 5.2090 0.00000
407 5.2146 0.00000
408 5.2348 0.00000
409 5.2634 0.00000
410 5.2714 0.00000
411 5.3112 0.00000
412 5.3634 0.00000
413 5.4744 0.00000
414 5.6263 0.00000
415 5.6461 0.00000
416 5.7098 0.00000
417 5.7458 0.00000
418 5.7767 0.00000
419 5.7982 0.00000
420 5.9208 0.00000
421 5.9637 0.00000
422 6.0570 0.00000
423 6.0937 0.00000
424 6.2133 0.00000
425 6.2524 0.00000
426 6.3017 0.00000
427 6.3260 0.00000
428 6.3766 0.00000
429 6.4107 0.00000
430 6.5867 0.00000
431 6.7039 0.00000
432 6.7960 0.00000
433 6.8104 0.00000
434 6.8621 0.00000
435 6.8963 0.00000
436 6.9367 0.00000
437 7.0397 0.00000
438 7.0575 0.00000
439 7.0713 0.00000
440 7.0837 0.00000
441 7.1631 0.00000
442 7.2057 0.00000
443 7.2848 0.00000
444 7.3357 0.00000
445 7.3732 0.00000
446 7.4041 0.00000
447 7.4617 0.00000
448 7.5007 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.3233 1.00000
2 -22.6338 1.00000
3 -21.6625 1.00000
4 -20.6101 1.00000
5 -10.3532 1.00000
6 -10.1534 1.00000
7 -9.7000 1.00000
8 -9.6662 1.00000
9 -9.0189 1.00000
10 -8.4111 1.00000
11 -8.4081 1.00000
12 -8.3528 1.00000
13 -7.8291 1.00000
14 -7.7008 1.00000
15 -7.5200 1.00000
16 -7.5174 1.00000
17 -7.3887 1.00000
18 -7.2292 1.00000
19 -7.2143 1.00000
20 -7.1832 1.00000
21 -7.1827 1.00000
22 -7.1774 1.00000
23 -7.0273 1.00000
24 -7.0008 1.00000
25 -6.9540 1.00000
26 -6.9306 1.00000
27 -6.8420 1.00000
28 -6.8382 1.00000
29 -6.8019 1.00000
30 -6.7771 1.00000
31 -6.7700 1.00000
32 -6.6804 1.00000
33 -6.6700 1.00000
34 -6.6350 1.00000
35 -6.5603 1.00000
36 -6.5561 1.00000
37 -6.5429 1.00000
38 -6.4528 1.00000
39 -6.4400 1.00000
40 -6.4370 1.00000
41 -6.4179 1.00000
42 -6.4130 1.00000
43 -6.3211 1.00000
44 -6.3107 1.00000
45 -6.2941 1.00000
46 -6.2653 1.00000
47 -6.2368 1.00000
48 -6.1991 1.00000
49 -6.1922 1.00000
50 -6.1326 1.00000
51 -6.1306 1.00000
52 -6.1086 1.00000
53 -6.1041 1.00000
54 -6.0913 1.00000
55 -6.0908 1.00000
56 -6.0790 1.00000
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58 -6.0519 1.00000
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60 -6.0338 1.00000
61 -6.0298 1.00000
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65 -5.9545 1.00000
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240 -2.2875 1.00000
241 -2.2528 1.00000
242 -2.2285 1.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.67415
E6 (eV) : -19.9054
E8 (eV) : -17.7688
% 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 385597.88858384818.52098************ -215.27355 357.47843 158.97826
Hartree395736.24147395133.72565************ -79.89734 231.23297 189.36848
E(xc) -2991.90792 -2992.67301 -3011.24152 -0.52640 0.45908 -0.17860
Local ************************799251.21962 265.87775 -580.00457 -359.83793
n-local 312.00216 311.19242 249.32110 -0.77039 0.95223 -1.05906
augment 3336.28460 3337.50187 3449.03162 1.35474 -0.90824 0.66739
Kinetic 9859.73845 9866.66548 10171.31148 28.46334 -8.05146 12.37747
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.64370 -39.57906 -26.56834 -0.00057 -0.01920 -0.03443
-------------------------------------------------------------------------------------
Total -62.06043 -61.10143 9.72050 -0.77241 1.13924 0.28158
in kB -32.15084 -31.65402 5.03577 -0.40015 0.59019 0.14588
external pressure = -19.59 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.105E+01 -.127E+02 -.774E+03 -.111E+01 0.127E+02 0.773E+03 0.621E-01 -.125E-01 0.534E+00 0.292E-03 0.303E-04 -.257E-02
-.397E+01 0.396E+01 -.791E+03 0.395E+01 -.396E+01 0.791E+03 0.138E-01 0.105E-01 0.365E+00 -.276E-04 0.296E-04 -.242E-02
-.378E+02 0.203E+02 -.243E+04 0.383E+02 -.204E+02 0.243E+04 -.505E+00 0.672E-01 0.758E+00 0.415E-03 0.104E-03 -.483E-03
0.447E+01 0.772E+02 -.256E+04 -.427E+01 -.776E+02 0.256E+04 -.206E+00 0.361E+00 0.975E+00 0.832E-04 -.308E-03 -.538E-03
0.580E+02 0.192E+02 -.244E+04 -.581E+02 -.193E+02 0.244E+04 0.114E+00 0.109E+00 0.196E+01 0.353E-04 -.496E-04 -.358E-03
-.312E+02 0.520E+02 -.260E+04 0.312E+02 -.520E+02 0.260E+04 -.142E-02 0.220E-01 0.696E+00 0.137E-03 0.522E-04 -.493E-03
0.103E+02 -.808E+02 -.253E+04 -.102E+02 0.812E+02 0.253E+04 -.190E+00 -.416E+00 0.807E+00 0.367E-03 0.256E-03 -.499E-03
0.486E+01 -.212E+02 -.263E+04 -.487E+01 0.212E+02 0.263E+04 0.167E-01 0.146E-01 0.924E+00 0.121E-03 0.193E-03 -.539E-03
0.421E+02 -.470E+02 -.259E+04 -.422E+02 0.473E+02 0.259E+04 0.144E+00 -.253E+00 0.730E+00 -.219E-03 0.192E-03 -.501E-03
0.151E+01 0.116E+02 -.263E+04 -.150E+01 -.117E+02 0.263E+04 -.760E-02 0.231E-01 0.941E+00 -.185E-03 -.723E-06 -.585E-03
0.318E+02 0.403E+02 -.260E+04 -.320E+02 -.407E+02 0.260E+04 0.207E+00 0.380E+00 0.120E+01 -.163E-03 -.416E-03 -.498E-03
0.354E+02 0.671E+01 -.260E+04 -.358E+02 -.670E+01 0.259E+04 0.395E+00 -.189E-01 0.106E+01 -.416E-03 -.157E-04 -.453E-03
-.612E+01 0.164E+02 -.263E+04 0.611E+01 -.164E+02 0.263E+04 0.227E-02 -.592E-02 0.973E+00 -.571E-04 -.373E-04 -.502E-03
-.518E+02 0.991E+01 -.258E+04 0.519E+02 -.990E+01 0.258E+04 -.626E-01 -.694E-02 0.827E+00 -.346E-04 0.155E-03 -.453E-03
-.552E+01 0.254E+01 -.263E+04 0.552E+01 -.261E+01 0.263E+04 -.263E-02 0.684E-01 0.982E+00 -.145E-03 -.251E-03 -.622E-03
-.431E+02 -.549E+02 -.257E+04 0.432E+02 0.549E+02 0.257E+04 -.741E-02 0.208E-01 0.571E+00 0.223E-03 0.127E-03 -.567E-03
-.778E+00 -.311E+02 -.262E+04 0.805E+00 0.311E+02 0.262E+04 -.257E-01 0.284E-01 0.949E+00 0.209E-03 -.451E-04 -.540E-03
-.106E+02 -.205E+02 -.262E+04 0.105E+02 0.205E+02 0.262E+04 0.374E-01 -.884E-03 0.976E+00 -.369E-03 0.543E-04 -.585E-03
-.442E+02 0.916E+02 -.268E+03 0.480E+02 -.990E+02 0.266E+03 -.364E+01 0.716E+01 0.187E+01 0.197E-04 0.328E-04 0.138E-03
-.446E+02 -.644E+02 -.244E+03 0.483E+02 0.703E+02 0.239E+03 -.351E+01 -.551E+01 0.469E+01 0.244E-04 0.619E-05 0.152E-03
-.354E+02 0.857E+00 -.314E+03 0.418E+02 -.482E+00 0.316E+03 -.676E+01 -.385E+00 -.190E+01 0.557E-04 0.115E-04 0.155E-03
0.558E+02 -.769E+02 -.326E+03 -.597E+02 0.841E+02 0.328E+03 0.382E+01 -.713E+01 -.169E+01 0.132E-04 0.197E-04 0.141E-03
0.929E+01 0.326E+02 -.166E+04 -.378E+02 -.260E+02 0.169E+04 0.279E+02 -.664E+01 -.271E+02 0.199E-03 0.119E-03 0.911E-03
0.138E+03 0.637E+02 -.186E+04 -.154E+03 -.101E+03 0.186E+04 0.165E+02 0.373E+02 0.558E+01 0.161E-03 -.490E-05 0.963E-03
-.331E+03 0.404E+02 -.145E+04 0.381E+03 -.455E+02 0.144E+04 -.493E+02 0.575E+01 0.572E+01 -.126E-03 0.103E-03 0.429E-03
0.142E+03 -.241E+03 -.144E+04 -.167E+03 0.282E+03 0.146E+04 0.241E+02 -.392E+02 -.230E+02 0.128E-03 -.805E-04 0.334E-03
0.923E+02 0.151E+03 -.145E+04 -.983E+02 -.162E+03 0.146E+04 0.591E+01 0.720E+01 -.260E+01 0.730E-04 0.154E-03 0.471E-03
-----------------------------------------------------------------------------------------------
-.150E+02 0.136E+01 0.389E+02 0.327E-12 0.171E-12 0.291E-10 0.150E+02 -.136E+01 -.388E+02 0.545E-03 0.365E-03 -.983E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08681 6.40109 29.05066 -0.007276 0.006959 -0.214762
9.70100 8.80137 29.05064 -0.001711 -0.003271 -0.216965
8.31520 6.40109 29.05067 0.004593 0.006842 -0.212405
6.92927 8.80145 29.05036 -0.002017 0.003829 -0.246772
12.47265 4.00061 29.05075 -0.012425 -0.003801 -0.210234
11.08668 1.60020 29.05037 -0.025339 -0.008228 -0.249125
9.70100 4.00062 29.05039 -0.002654 -0.001452 -0.245047
2.77162 1.60026 29.05073 -0.010739 -0.001899 -0.212540
15.24444 8.80161 29.05042 -0.002815 0.025558 -0.241120
13.85855 6.40116 29.05073 -0.005413 0.017901 -0.211147
12.47274 8.80145 29.05041 -0.000033 0.004888 -0.243026
5.54344 6.40114 29.05072 0.001517 0.015160 -0.209035
8.31531 1.60019 29.05038 0.019484 -0.008374 -0.246952
6.92938 4.00063 29.05071 0.011735 -0.001001 -0.210225
5.54350 1.60020 29.05073 0.009770 -0.007373 -0.210762
4.15753 4.00066 29.05057 -0.002647 0.002398 -0.230694
12.47264 7.20089 2.26458 -0.007794 -0.027543 0.195619
11.08696 4.80080 2.26452 0.015082 0.010103 0.188775
9.70099 7.20103 2.26499 0.002585 -0.010301 0.244042
2.77207 4.80034 2.26567 0.052001 -0.048303 0.323885
11.08667 9.60144 2.26454 -0.019403 -0.007932 0.190262
4.15733 2.40076 2.26551 -0.022485 0.052237 0.303564
8.31528 9.60151 2.26443 0.021214 -0.000583 0.177988
1.38656 2.40072 2.26512 0.091235 0.043576 0.257062
8.31517 4.80085 2.26440 0.008228 0.016757 0.177191
6.92937 7.20109 2.26446 0.017467 -0.003950 0.183129
5.54291 4.80044 2.26525 -0.059286 -0.036498 0.278429
4.15750 7.20045 2.26475 -0.002230 -0.081386 0.219092
9.70116 2.40010 2.26449 0.022525 -0.033191 0.184263
8.31525 0.00007 2.26448 0.019109 0.013104 0.185413
6.92868 2.40054 2.26471 -0.066589 0.022997 0.213086
11.08683 0.00011 2.26436 -0.003682 0.016681 0.172053
5.53366 3.19799 4.53577 -0.002692 0.005677 0.002674
4.15969 5.58855 4.54160 0.001595 -0.005340 0.011593
2.78470 3.20182 4.55018 0.003109 0.002862 0.006002
12.47321 5.59677 4.52350 0.004568 -0.004847 0.022641
6.93538 0.79629 4.51680 -0.000865 0.006138 0.025972
11.09120 7.99600 4.52110 0.006067 0.006664 0.016450
4.15884 0.79083 4.52099 0.001045 0.010775 0.025272
13.86378 7.99711 4.51586 0.001867 0.000104 0.026554
9.70252 5.59317 4.52454 0.001406 -0.008763 0.015098
8.32177 3.18911 4.51054 -0.003758 -0.002231 0.024732
6.93391 5.60021 4.51720 -0.006572 -0.008494 0.022221
11.09181 3.19304 4.51660 -0.000751 -0.002935 0.028328
8.31570 7.99581 4.52248 -0.007449 0.006261 0.017347
1.38573 0.79723 4.51609 -0.001549 0.005148 0.022907
5.54190 7.99999 4.51355 -0.003630 -0.000548 0.028492
9.70353 0.79446 4.52731 0.002080 0.005605 0.017605
6.95729 3.98588 6.78083 -0.009801 0.015915 0.050080
5.55648 1.56501 6.81348 -0.008369 0.017161 0.004244
4.15929 3.98154 6.88544 0.007184 -0.004009 -0.140445
8.32280 1.58476 6.83387 0.001689 0.004433 -0.009066
5.55900 6.40890 6.81141 -0.004914 -0.026558 0.013750
15.24820 8.79104 6.82708 0.003546 0.008387 -0.019380
13.85101 6.40498 6.82004 0.007179 -0.013140 -0.007272
12.47863 8.78770 6.82432 -0.003800 -0.000796 -0.020682
2.76596 1.56615 6.81626 0.009435 0.016783 0.000222
12.45430 3.99075 6.82031 0.017631 -0.001948 -0.008002
11.08913 1.58737 6.82670 -0.007904 -0.004695 -0.013491
9.70841 3.98792 6.82898 -0.008609 0.003428 -0.014905
9.70512 8.78233 6.82549 -0.004565 0.001017 -0.018487
8.32328 6.39098 6.83744 -0.007889 -0.009426 0.005959
6.93274 8.78816 6.82360 0.001579 -0.002171 -0.021135
11.08680 6.39076 6.82802 -0.001680 -0.000647 -0.018776
7.22193 3.38825 9.60652 0.165149 -0.243061 -0.016606
7.21801 4.89062 9.25223 0.201468 0.318399 -0.485249
5.18515 4.14128 9.39077 -0.402028 -0.008236 -0.148883
3.78789 4.90932 9.32055 -0.026366 0.008979 0.039209
6.77899 4.23164 9.83519 -0.623876 0.004082 -2.015722
4.21521 4.05336 9.11671 0.109454 -0.005571 0.134335
8.47140 4.46297 11.73455 1.187077 0.664274 0.094107
6.44411 5.69476 12.50163 -0.562615 2.529993 0.461884
7.04851 4.56558 11.90523 -0.075453 -3.262571 1.957376
-----------------------------------------------------------------------------------
total drift: 0.000261 0.000376 -0.001487
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.8121174114 eV
energy without entropy= -454.8146403186 energy(sigma->0) = -454.81295838
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.377 0.218 7.204 7.798
3 0.377 0.218 7.204 7.798
4 0.376 0.217 7.204 7.798
5 0.376 0.217 7.204 7.798
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 7.799
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 7.842
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 7.844
25 0.367 0.277 7.199 7.843
26 0.367 0.277 7.199 7.843
27 0.366 0.276 7.199 7.840
28 0.366 0.276 7.202 7.844
29 0.368 0.278 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 0.273 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 7.792
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 0.618 0.353 2.121
66 1.148 0.634 0.350 2.132
67 1.128 0.701 0.328 2.156
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 0.629 0.000 0.784
73 0.523 0.701 0.129 1.353
--------------------------------------------------
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): 5574.630
User time (sec): 4808.832
System time (sec): 765.798
Elapsed time (sec): 5581.937
Maximum memory used (kb): 222016.
Average memory used (kb): N/A
Minor page faults: 216488
Major page faults: 0
Voluntary context switches: 3523