iterations/neb3_max1_image03_iter4_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 13:54:01
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- 3 2.77 2 2.77 10 2.77 11 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- 1 2.77 2 2.77 4 2.77 14 2.77 12 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 3 2.77 9 2.77 6 2.77 32 2.77 23 2.77
26 2.77
5 0.917 0.417 1.000- 7 2.77 8 2.77 1 2.77 16 2.77 6 2.77 10 2.77 18 2.77 24 2.77
20 2.77
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 13 2.77 6 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 2 2.77 16 2.77 6 2.77 15 2.77 23 2.77 24 2.77
22 2.77
9 0.917 0.917 1.000- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.77 30 2.77
28 2.77
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 2.77
13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 29 2.77 30 2.77
31 2.77
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 2.77
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 14 2.77 15 2.77 10 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 1 2.77 10 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 25 2.77 24 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 18 2.77 17 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 2.77 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 2.77 15 2.78 35 2.78
23 0.250 0.000 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 3 2.77 14 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 3 2.77 12 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 2.77 12 2.77 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 2.77 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 7 2.77 48 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 2.76 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 2.77 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 9 2.77 6 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 2.80 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 34 2.77 35 2.77
40 2.77 55 2.80 58 2.80 64 2.80
37 0.584 0.083 0.155- 30 2.76 21 2.76 31 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.77 36 2.77 21 2.77 39 2.77 40 2.77 37 2.77 41 2.78
45 2.78 61 2.80 56 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 23 2.76 45 2.77 38 2.77 22 2.77 33 2.77 46 2.77 35 2.78
37 2.78 50 2.79 57 2.79 61 2.81
40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.81 54 2.81
41 0.584 0.583 0.156- 18 2.77 25 2.77 43 2.77 36 2.77 42 2.77 19 2.77 44 2.77 45 2.77
38 2.78 64 2.80 60 2.81 62 2.81
42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.77 45 2.77 41 2.77 47 2.77 34 2.77 33 2.78
49 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 2.80 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 2.80 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 2.80
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 0.284 0.594 0.430-
73 0.398 0.475 0.410-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 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)
0.666664670 0.666675940 0.999946650
0.416671460 0.916668920 0.999946170
0.416671900 0.666675730 0.999947360
0.166669120 0.916673570 0.999939220
0.916664530 0.416668080 0.999947060
0.916658050 0.166664160 0.999938240
0.666670100 0.416670280 0.999939490
0.166665490 0.166668940 0.999946630
0.916660240 0.916690350 0.999940350
0.916661270 0.666684910 0.999947040
0.666669710 0.916674530 0.999939860
0.166666890 0.666682540 0.999947850
0.666687660 0.166664480 0.999938900
0.416679920 0.416670170 0.999947520
0.416681210 0.166665280 0.999947130
0.166669270 0.416672840 0.999942180
0.750006170 0.749980640 0.077945420
0.750006710 0.500009340 0.077943780
0.500006790 0.749993410 0.077957210
0.000053730 0.499964580 0.077976720
0.499991760 0.999995190 0.077944060
0.249966770 0.250041090 0.077971680
0.250015430 0.000000360 0.077941160
0.000043710 0.250033450 0.077960270
0.500000090 0.500014360 0.077941130
0.250014680 0.749997870 0.077942460
0.249976090 0.499973450 0.077966010
0.000030430 0.749940120 0.077951410
0.750028410 0.249975350 0.077942640
0.750009210 0.000011210 0.077943040
0.499949900 0.250018290 0.077949880
0.999991770 0.000013540 0.077939930
0.332587210 0.333075480 0.156114730
0.084175220 0.582045120 0.156315410
0.084442720 0.333473140 0.156606610
0.833597010 0.582907060 0.155691150
0.584088940 0.082935170 0.155462380
0.584002960 0.832785590 0.155610770
0.333938190 0.082369360 0.155604480
0.834023040 0.832900370 0.155431010
0.583875660 0.582534740 0.155729550
0.584530080 0.332149150 0.155248160
0.333790340 0.583263750 0.155477490
0.834172340 0.332558560 0.155454840
0.333674830 0.832765270 0.155658720
0.083478510 0.083034640 0.155437700
0.083269720 0.833199840 0.155352390
0.833860840 0.082744840 0.155825590
0.419969820 0.415133450 0.233408470
0.419690910 0.162992550 0.234520190
0.167829830 0.414676660 0.236998800
0.668171960 0.165053510 0.235223300
0.167669450 0.667490070 0.234451920
0.917551300 0.915586370 0.234990880
0.915781770 0.667080200 0.234747810
0.667920210 0.915239420 0.234895190
0.167932010 0.163112470 0.234613960
0.915524290 0.415639090 0.234755040
0.917548850 0.165326840 0.234976140
0.668005410 0.415342860 0.235055260
0.418038990 0.914681050 0.234935420
0.417930500 0.665623430 0.235346130
0.167673690 0.915288790 0.234871470
0.667201340 0.665600030 0.235022680
0.474856470 0.352821720 0.330713570
0.396268970 0.509276030 0.318495360
0.252002500 0.431260440 0.323251760
0.086010150 0.511166450 0.320821100
0.391054720 0.440768790 0.338562890
0.169219820 0.422076480 0.313798920
0.531653610 0.464836100 0.403874060
0.284270910 0.593536590 0.430463290
0.398075950 0.475234930 0.409648320
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)
0.66666467 0.66667594 0.99994665
0.41667146 0.91666892 0.99994617
0.41667190 0.66667573 0.99994736
0.16666912 0.91667357 0.99993922
0.91666453 0.41666808 0.99994706
0.91665805 0.16666416 0.99993824
0.66667010 0.41667028 0.99993949
0.16666549 0.16666894 0.99994663
0.91666024 0.91669035 0.99994035
0.91666127 0.66668491 0.99994704
0.66666971 0.91667453 0.99993986
0.16666689 0.66668254 0.99994785
0.66668766 0.16666448 0.99993890
0.41667992 0.41667017 0.99994752
0.41668121 0.16666528 0.99994713
0.16666927 0.41667284 0.99994218
0.75000617 0.74998064 0.07794542
0.75000671 0.50000934 0.07794378
0.50000679 0.74999341 0.07795721
0.00005373 0.49996458 0.07797672
0.49999176 0.99999519 0.07794406
0.24996677 0.25004109 0.07797168
0.25001543 0.00000036 0.07794116
0.00004371 0.25003345 0.07796027
0.50000009 0.50001436 0.07794113
0.25001468 0.74999787 0.07794246
0.24997609 0.49997345 0.07796601
0.00003043 0.74994012 0.07795141
0.75002841 0.24997535 0.07794264
0.75000921 0.00001121 0.07794304
0.49994990 0.25001829 0.07794988
0.99999177 0.00001354 0.07793993
0.33258721 0.33307548 0.15611473
0.08417522 0.58204512 0.15631541
0.08444272 0.33347314 0.15660661
0.83359701 0.58290706 0.15569115
0.58408894 0.08293517 0.15546238
0.58400296 0.83278559 0.15561077
0.33393819 0.08236936 0.15560448
0.83402304 0.83290037 0.15543101
0.58387566 0.58253474 0.15572955
0.58453008 0.33214915 0.15524816
0.33379034 0.58326375 0.15547749
0.83417234 0.33255856 0.15545484
0.33367483 0.83276527 0.15565872
0.08347851 0.08303464 0.15543770
0.08326972 0.83319984 0.15535239
0.83386084 0.08274484 0.15582559
0.41996982 0.41513345 0.23340847
0.41969091 0.16299255 0.23452019
0.16782983 0.41467666 0.23699880
0.66817196 0.16505351 0.23522330
0.16766945 0.66749007 0.23445192
0.91755130 0.91558637 0.23499088
0.91578177 0.66708020 0.23474781
0.66792021 0.91523942 0.23489519
0.16793201 0.16311247 0.23461396
0.91552429 0.41563909 0.23475504
0.91754885 0.16532684 0.23497614
0.66800541 0.41534286 0.23505526
0.41803899 0.91468105 0.23493542
0.41793050 0.66562343 0.23534613
0.16767369 0.91528879 0.23487147
0.66720134 0.66560003 0.23502268
0.47485647 0.35282172 0.33071357
0.39626897 0.50927603 0.31849536
0.25200250 0.43126044 0.32325176
0.08601015 0.51116645 0.32082110
0.39105472 0.44076879 0.33856289
0.16921982 0.42207648 0.31379892
0.53165361 0.46483610 0.40387406
0.28427091 0.59353659 0.43046329
0.39807595 0.47523493 0.40964832
position of ions in cartesian coordinates (Angst):
11.08692926 6.40111374 29.05086006
9.70110313 8.80143060 29.05084612
8.31528326 6.40111172 29.05088069
6.92937797 8.80147525 29.05064420
12.47274664 4.00065401 29.05087198
11.08679056 1.60023211 29.05061573
9.70109559 4.00067513 29.05065205
2.77172455 1.60027800 29.05085948
15.24454753 8.80163636 29.05067703
13.85866629 6.40119986 29.05087139
12.47283982 8.80148446 29.05066280
5.54354047 6.40117711 29.05089493
8.31539562 1.60023518 29.05063491
6.92947885 4.00067407 29.05088534
5.54360355 1.60024286 29.05087401
4.15765058 4.00069971 29.05073020
12.47272358 7.20096690 2.26450230
11.08702616 4.80085820 2.26445465
9.70107624 7.20108951 2.26484483
2.77212435 4.80042844 2.26541164
11.08678197 9.60149087 2.26446279
4.15744686 2.40077879 2.26526522
2.77189806 0.00000346 2.26437854
1.38653254 2.40070543 2.26493373
8.31525560 4.80090640 2.26437767
6.92946345 7.20113234 2.26441631
5.54303773 4.80051360 2.26510049
4.15759293 7.20057785 2.26467632
9.70121583 2.40014758 2.26442153
8.31533924 0.00010763 2.26443316
6.92885843 2.40055987 2.26463187
11.08688380 0.00013000 2.26434280
5.53374840 3.19803656 4.53550914
4.15978027 5.58852778 4.54133938
2.78479967 3.20185471 4.54979944
12.47332282 5.59680373 4.52320312
6.93548263 0.79630511 4.51655680
11.09128769 7.99602170 4.52086789
4.15894974 0.79087246 4.52068515
13.86387159 7.99712376 4.51564543
9.70262325 5.59322889 4.52431874
8.32187874 3.18914237 4.51033320
6.93399355 5.60022851 4.51699579
11.09190706 3.19307334 4.51633775
8.31581211 7.99582659 4.52226096
1.38581627 0.79726017 4.51583979
5.54200471 7.99999913 4.51336133
9.70362362 0.79447765 4.52710893
6.95743492 3.98591920 6.78107857
5.55661220 1.56497901 6.81337672
4.15945187 3.98153331 6.88538631
8.32292158 1.58476739 6.83380376
5.55913225 6.40893064 6.81139331
15.24830676 8.79103645 6.82705139
13.85110663 6.40499526 6.81998963
12.47874853 8.78770520 6.82427137
2.76605122 1.56613042 6.81610096
12.45440076 3.99077412 6.82019967
11.08925341 1.58739178 6.82662316
9.70854155 3.98792986 6.82892179
9.70524514 8.78234399 6.82544015
8.32340386 6.39100802 6.83737226
6.93283907 8.78817923 6.82358225
11.08691502 6.39078335 6.82797526
7.22053576 3.38763082 9.60802623
7.21654065 4.88983267 9.25305779
5.18459720 4.14076309 9.39124267
3.78721159 4.90798361 9.32062614
6.77896432 4.23205787 9.83606789
4.21588308 4.05258296 9.11661488
8.47118608 4.46314104 11.73351478
6.44192356 5.69886356 12.50599600
7.04786932 4.56298579 11.90127095
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4762 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.4224902E+04 (-0.2538863E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14407.614318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004249 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793172
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -400500.27228457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.60961763
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00091930
eigenvalues EBANDS = 2457.08850994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.90170903 eV
energy without entropy = 4224.90078972 energy(sigma->0) = 4224.90140259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4328941E+04 (-0.3930424E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14407.614318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004249 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793172
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -400500.27228457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.60961763
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00125962
eigenvalues EBANDS = -1871.85001763
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.03899746 eV
energy without entropy = -104.03773784 energy(sigma->0) = -104.03857759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10312
total energy-change (2. order) :-0.3219529E+03 (-0.3014067E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14407.614318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004249 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793172
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -400500.27228457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.60961763
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01375614
eigenvalues EBANDS = -2193.81793874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.99190282 eV
energy without entropy = -426.00565895 energy(sigma->0) = -425.99648820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10904
total energy-change (2. order) :-0.8460212E+01 (-0.8356222E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14407.614318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004249 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793172
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -400500.27228457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.60961763
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01679163
eigenvalues EBANDS = -2202.28118633
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.45211491 eV
energy without entropy = -434.46890655 energy(sigma->0) = -434.45771213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11208
total energy-change (2. order) :-0.2852421E+00 (-0.2844360E+00)
number of electron 674.0000014 magnetization 69.8078369
augmentation part 188.7108800 magnetization 54.4659548
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14407.614318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10226E+02 rms(broyden)= 0.10226E+02
rms(prec ) = 0.10291E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793172
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -400500.27228457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.60961763
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01675699
eigenvalues EBANDS = -2202.56639375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.73735698 eV
energy without entropy = -434.75411397 energy(sigma->0) = -434.74294264
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9700
total energy-change (2. order) : 0.5516397E+02 (-0.1090260E+02)
number of electron 674.0000015 magnetization 66.4615177
augmentation part 198.6418558 magnetization 48.7299689
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.316532 electrons x Angstroem
Tr[quadrupol] -14397.331925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002931 eV
added-field ion interaction 5.735122 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69347E+01 rms(broyden)= 0.69345E+01
rms(prec ) = 0.72065E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0502
1.0502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.38437185
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -399758.34875468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.92228809
PAW double counting = 52295.02811425 -50586.64400186
entropy T*S EENTRO = 0.00018774
eigenvalues EBANDS = -2812.89068738
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.57339068 eV
energy without entropy = -379.57357843 energy(sigma->0) = -379.57345327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10574
total energy-change (2. order) :-0.2553854E+03 (-0.2724533E+02)
number of electron 674.0000014 magnetization 64.5548802
augmentation part 187.6713025 magnetization 45.5618040
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -4.438445 electrons x Angstroem
Tr[quadrupol] -14414.115256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.576329 eV
added-field ion interaction -93.661113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12080E+02 rms(broyden)= 0.12080E+02
rms(prec ) = 0.15313E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7654
1.2865 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1259.41473910
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -400531.06305876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.87659664
PAW double counting = 57527.58871789 -55863.95582669
entropy T*S EENTRO = -0.01562089
eigenvalues EBANDS = -2137.77944100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -634.95880240 eV
energy without entropy = -634.94318151 energy(sigma->0) = -634.95359544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10286
total energy-change (2. order) : 0.1125657E+03 (-0.1166106E+02)
number of electron 674.0000016 magnetization 62.5713953
augmentation part 197.9959267 magnetization 48.2606938
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 3.671804 electrons x Angstroem
Tr[quadrupol] -14414.844346
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.394428 eV
added-field ion interaction 132.259906 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92240E+01 rms(broyden)= 0.92234E+01
rms(prec ) = 0.11094E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7155
1.5724 0.4046 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1485.51765941
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -400137.52708830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.12855938
PAW double counting = 60001.84460598 -58366.58508521
entropy T*S EENTRO = -0.00322159
eigenvalues EBANDS = -2617.74363265
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -522.39311168 eV
energy without entropy = -522.38989009 energy(sigma->0) = -522.39203782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10217
total energy-change (2. order) : 0.1320145E+03 (-0.5684911E+01)
number of electron 674.0000015 magnetization 60.2566318
augmentation part 201.9471537 magnetization 47.1387925
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.021429 electrons x Angstroem
Tr[quadrupol] -14397.373826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 0.707955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42098E+01 rms(broyden)= 0.42089E+01
rms(prec ) = 0.52786E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7555
1.8520 0.5876 0.4462 0.1361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.36012265
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -399707.98987084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.87115775
PAW double counting = 61917.55272456 -60302.51447215
entropy T*S EENTRO = -0.03324362
eigenvalues EBANDS = -2766.60014237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.37863272 eV
energy without entropy = -390.34538911 energy(sigma->0) = -390.36755152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10100
total energy-change (2. order) : 0.1408503E+02 (-0.2444923E+01)
number of electron 674.0000015 magnetization 58.4402438
augmentation part 201.0440878 magnetization 41.0350583
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.157813 electrons x Angstroem
Tr[quadrupol] -14409.668536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000729 eV
added-field ion interaction -4.271913 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24043E+01 rms(broyden)= 0.24040E+01
rms(prec ) = 0.27387E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7512
2.0511 0.6684 0.4508 0.4508 0.1349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.37953966
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -400060.79097829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.31384312
PAW double counting = 62168.85764313 -60545.72235754
entropy T*S EENTRO = -0.00401388
eigenvalues EBANDS = -2403.30236698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.29359949 eV
energy without entropy = -376.28958561 energy(sigma->0) = -376.29226153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10035
total energy-change (2. order) :-0.2292798E+01 (-0.8342231E+00)
number of electron 674.0000015 magnetization 57.2379650
augmentation part 200.9845310 magnetization 41.5293505
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.250425 electrons x Angstroem
Tr[quadrupol] -14405.985882
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001835 eV
added-field ion interaction -8.273251 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20836E+01 rms(broyden)= 0.20835E+01
rms(prec ) = 0.22586E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6961
2.0883 0.6412 0.1349 0.5023 0.5023 0.3074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.37709578
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -399995.19164813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.04864929
PAW double counting = 62732.52008393 -61113.77521748
entropy T*S EENTRO = -0.00059814
eigenvalues EBANDS = -2461.53985405
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.58639750 eV
energy without entropy = -378.58579936 energy(sigma->0) = -378.58619812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10125
total energy-change (2. order) : 0.1086007E+01 (-0.2435358E+00)
number of electron 674.0000015 magnetization 55.8031016
augmentation part 200.9208340 magnetization 39.1841561
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.391508 electrons x Angstroem
Tr[quadrupol] -14407.786272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004484 eV
added-field ion interaction 14.102277 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17415E+01 rms(broyden)= 0.17414E+01
rms(prec ) = 0.21621E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6950
2.1085 0.6853 0.6853 0.6177 0.3976 0.1343 0.2360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.74997329
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -400024.53114470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.49544037
PAW double counting = 62866.17355797 -61247.80475425
entropy T*S EENTRO = 0.00148511
eigenvalues EBANDS = -2453.56004005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.50039095 eV
energy without entropy = -377.50187606 energy(sigma->0) = -377.50088599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10102
total energy-change (2. order) :-0.1449943E+01 (-0.1614200E+00)
number of electron 674.0000015 magnetization 53.9565097
augmentation part 200.8650151 magnetization 37.6040329
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.316238 electrons x Angstroem
Tr[quadrupol] -14404.813664
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002926 eV
added-field ion interaction 10.447487 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11177E+01 rms(broyden)= 0.11176E+01
rms(prec ) = 0.11655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6836
2.0813 0.8840 0.8840 0.4518 0.4518 0.3572 0.1344 0.2245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.09674181
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -399975.48147836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.80479637
PAW double counting = 62899.87611508 -61281.72447776
entropy T*S EENTRO = -0.00162039
eigenvalues EBANDS = -2498.49550207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.95033402 eV
energy without entropy = -378.94871363 energy(sigma->0) = -378.94979389
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3906858E+01 (-0.9077927E-01)
number of electron 674.0000015 magnetization 50.7918302
augmentation part 200.7468375 magnetization 34.8585138
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.515511 electrons x Angstroem
Tr[quadrupol] -14404.262465
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007775 eV
added-field ion interaction 17.030828 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10134E+01 rms(broyden)= 0.10134E+01
rms(prec ) = 0.10841E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7271
1.7284 1.5558 1.1551 0.5043 0.5043 0.4360 0.1344 0.2678 0.2581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.67523459
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -399974.55210869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.24240650
PAW double counting = 62851.54798214 -61232.38985213
entropy T*S EENTRO = 0.00203543
eigenvalues EBANDS = -2508.35798112
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.85719199 eV
energy without entropy = -382.85922741 energy(sigma->0) = -382.85787046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10717
total energy-change (2. order) :-0.5495569E+01 (-0.1139739E+00)
number of electron 674.0000015 magnetization 49.4265107
augmentation part 200.7567880 magnetization 34.0715435
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.470885 electrons x Angstroem
Tr[quadrupol] -14402.854679
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006487 eV
added-field ion interaction 16.961471 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14945E+01 rms(broyden)= 0.14945E+01
rms(prec ) = 0.18670E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7076
1.8175 1.8175 0.8421 0.5474 0.5474 0.5480 0.3610 0.1344 0.2542 0.2066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.60716486
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -399964.69274697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.99385354
PAW double counting = 62805.30307935 -61185.09365944
entropy T*S EENTRO = -0.00797134
eigenvalues EBANDS = -2522.43757237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.35276106 eV
energy without entropy = -388.34478973 energy(sigma->0) = -388.35010395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10261
total energy-change (2. order) : 0.7509279E+00 (-0.5303655E-01)
number of electron 674.0000015 magnetization 46.6494714
augmentation part 200.3870786 magnetization 31.5330586
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.532317 electrons x Angstroem
Tr[quadrupol] -14404.613215
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008290 eV
added-field ion interaction 19.174273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85115E+00 rms(broyden)= 0.85112E+00
rms(prec ) = 0.95332E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7290
1.9531 1.9531 0.6788 0.6788 0.7302 0.7302 0.1344 0.3583 0.3583 0.2219
0.2219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.81816411
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -400014.28598714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.12513363
PAW double counting = 62788.95648782 -61167.86528361
entropy T*S EENTRO = -0.00140267
eigenvalues EBANDS = -2475.32403662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.60183320 eV
energy without entropy = -387.60043053 energy(sigma->0) = -387.60136564
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11085
total energy-change (2. order) :-0.4325214E+01 (-0.7762874E-01)
number of electron 674.0000015 magnetization 42.4185184
augmentation part 200.3056552 magnetization 28.1735543
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.479787 electrons x Angstroem
Tr[quadrupol] -14405.299492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006734 eV
added-field ion interaction 17.282116 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72514E+00 rms(broyden)= 0.72513E+00
rms(prec ) = 0.79613E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7402
2.0420 2.0420 0.9089 0.9089 0.6602 0.6602 0.4039 0.4039 0.1344 0.2727
0.2318 0.2132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.92756293
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -400037.12893176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.71286712
PAW double counting = 62791.17576412 -61170.05933964
entropy T*S EENTRO = -0.01033412
eigenvalues EBANDS = -2451.51972694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.92704701 eV
energy without entropy = -391.91671289 energy(sigma->0) = -391.92360230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11772
total energy-change (2. order) :-0.4210737E+01 (-0.1319910E+00)
number of electron 674.0000015 magnetization 36.6949745
augmentation part 200.2510467 magnetization 23.6679793
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.471001 electrons x Angstroem
Tr[quadrupol] -14406.738480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006490 eV
added-field ion interaction 21.181524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53482E+00 rms(broyden)= 0.53479E+00
rms(prec ) = 0.54637E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8230
2.8526 2.0655 1.2258 0.8270 0.8270 0.6388 0.6388 0.4539 0.1344 0.3296
0.2669 0.2272 0.2110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.82721464
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -400067.61638311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.65483397
PAW double counting = 62781.36523527 -61160.49788987
entropy T*S EENTRO = -0.01824980
eigenvalues EBANDS = -2425.82763639
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.13778399 eV
energy without entropy = -396.11953419 energy(sigma->0) = -396.13170072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12194
total energy-change (2. order) :-0.5381881E+01 (-0.1902887E+00)
number of electron 674.0000015 magnetization 31.4746807
augmentation part 200.2900193 magnetization 20.5651299
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.361986 electrons x Angstroem
Tr[quadrupol] -14406.801674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003833 eV
added-field ion interaction 16.278987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60627E+00 rms(broyden)= 0.60625E+00
rms(prec ) = 0.67860E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8852
3.9116 2.0347 1.2244 1.2244 0.6782 0.6782 0.6089 0.4795 0.4017 0.1344
0.3314 0.2467 0.2313 0.2075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.92733479
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -400072.56093598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.98318301
PAW double counting = 62719.20937649 -61098.62682949
entropy T*S EENTRO = -0.01453360
eigenvalues EBANDS = -2417.41235149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.51966497 eV
energy without entropy = -401.50513137 energy(sigma->0) = -401.51482043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12204
total energy-change (2. order) :-0.3613875E+01 (-0.1628630E+00)
number of electron 674.0000015 magnetization 27.4893290
augmentation part 200.1166116 magnetization 18.6078989
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.278523 electrons x Angstroem
Tr[quadrupol] -14407.806469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002270 eV
added-field ion interaction 12.525567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62399E+00 rms(broyden)= 0.62398E+00
rms(prec ) = 0.69423E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9153
4.6062 2.1256 1.3662 1.3662 0.6815 0.6815 0.5309 0.5309 0.4351 0.3462
0.1344 0.2464 0.2464 0.2157 0.2157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.17547876
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -400097.19911471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.60777272
PAW double counting = 62623.87937152 -61002.82268055
entropy T*S EENTRO = -0.02457146
eigenvalues EBANDS = -2390.72488706
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.13353948 eV
energy without entropy = -405.10896803 energy(sigma->0) = -405.12534900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11749
total energy-change (2. order) :-0.2904880E+01 (-0.9264746E-01)
number of electron 674.0000015 magnetization 24.8198632
augmentation part 199.9772948 magnetization 17.7451071
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.195804 electrons x Angstroem
Tr[quadrupol] -14408.541556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001122 eV
added-field ion interaction 7.637148 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60297E+00 rms(broyden)= 0.60296E+00
rms(prec ) = 0.66347E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8819
4.7480 2.1727 1.3958 1.3958 0.6825 0.6825 0.5092 0.5092 0.4362 0.3610
0.2554 0.2554 0.2179 0.2179 0.1344 0.1368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.28820707
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -400113.46619962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.39751733
PAW double counting = 62529.33432006 -60907.75325827
entropy T*S EENTRO = -0.02715173
eigenvalues EBANDS = -2370.78694539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.03841925 eV
energy without entropy = -408.01126751 energy(sigma->0) = -408.02936867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11192
total energy-change (2. order) :-0.1703079E+01 (-0.3884957E-01)
number of electron 674.0000015 magnetization 25.3732814
augmentation part 199.8969568 magnetization 19.6143983
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.137888 electrons x Angstroem
Tr[quadrupol] -14409.130139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000556 eV
added-field ion interaction 4.966780 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56910E+00 rms(broyden)= 0.56910E+00
rms(prec ) = 0.61082E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8757
4.7674 2.1171 1.3881 1.3881 0.6076 0.6903 0.6903 0.5546 0.5546 0.4490
0.3714 0.1344 0.3002 0.2607 0.2282 0.2096 0.1760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.61840492
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -400123.08966415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.00545593
PAW double counting = 62458.37194794 -60836.42929202
entropy T*S EENTRO = -0.02544553
eigenvalues EBANDS = -2359.16799690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.74149850 eV
energy without entropy = -409.71605297 energy(sigma->0) = -409.73301666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10364
total energy-change (2. order) :-0.1433752E-03 (-0.2764261E-02)
number of electron 674.0000015 magnetization 27.4002306
augmentation part 199.9012462 magnetization 21.3326849
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.154884 electrons x Angstroem
Tr[quadrupol] -14409.022381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000702 eV
added-field ion interaction 5.116870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55710E+00 rms(broyden)= 0.55710E+00
rms(prec ) = 0.59596E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9477
5.1156 2.1319 1.8214 1.3817 1.3817 0.6901 0.6901 0.5809 0.5809 0.5806
0.4239 0.1344 0.3446 0.3294 0.2534 0.2301 0.2082 0.1797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.76834931
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -400122.76990250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.95953702
PAW double counting = 62470.79796460 -60848.88447423
entropy T*S EENTRO = -0.02751276
eigenvalues EBANDS = -2359.56069460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.74164187 eV
energy without entropy = -409.71412911 energy(sigma->0) = -409.73247095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11156
total energy-change (2. order) : 0.6053927E+00 (-0.1118199E-01)
number of electron 674.0000015 magnetization 29.9064542
augmentation part 199.9195986 magnetization 22.6934362
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.185373 electrons x Angstroem
Tr[quadrupol] -14408.722004
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001005 eV
added-field ion interaction 5.571053 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57525E+00 rms(broyden)= 0.57524E+00
rms(prec ) = 0.62275E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0062
5.2180 3.2097 2.1869 1.3870 1.3870 0.7079 0.7079 0.6565 0.6213 0.6213
0.4218 0.3865 0.1344 0.3309 0.2637 0.2605 0.2286 0.2091 0.1779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.22222872
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -400121.71045633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.54855726
PAW double counting = 62485.00789708 -60862.99853238
entropy T*S EENTRO = -0.02731585
eigenvalues EBANDS = -2361.15371899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.13624919 eV
energy without entropy = -409.10893334 energy(sigma->0) = -409.12714391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11328
total energy-change (2. order) : 0.2941051E+00 (-0.9095815E-02)
number of electron 674.0000015 magnetization 33.7366654
augmentation part 199.9416924 magnetization 25.1624473
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.178151 electrons x Angstroem
Tr[quadrupol] -14408.307858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000929 eV
added-field ion interaction 5.354005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62577E+00 rms(broyden)= 0.62577E+00
rms(prec ) = 0.71508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0600
5.1921 4.8589 2.2222 1.4053 1.4053 0.7475 0.7475 0.6552 0.6552 0.5941
0.4347 0.4347 0.1344 0.3373 0.2973 0.2561 0.2286 0.1799 0.2113 0.2025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.00525742
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -400116.53260901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.99632772
PAW double counting = 62481.81448056 -60859.66293218
entropy T*S EENTRO = -0.02044626
eigenvalues EBANDS = -2366.41731361
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.84214406 eV
energy without entropy = -408.82169780 energy(sigma->0) = -408.83532864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11741
total energy-change (2. order) : 0.5452270E+00 (-0.1319979E-01)
number of electron 674.0000015 magnetization 32.8393024
augmentation part 199.9238772 magnetization 22.8790756
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.202204 electrons x Angstroem
Tr[quadrupol] -14408.096029
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001196 eV
added-field ion interaction 5.473565 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65552E+00 rms(broyden)= 0.65551E+00
rms(prec ) = 0.71368E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9878
5.4128 3.9462 2.2154 1.4029 1.4029 0.7440 0.7440 0.6547 0.6547 0.6229
0.4371 0.4371 0.1344 0.3366 0.3048 0.2551 0.2292 0.2096 0.1792 0.2013
0.2193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.12454985
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -400116.81443060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.76669829
PAW double counting = 62488.62182589 -60866.29974540
entropy T*S EENTRO = -0.00675804
eigenvalues EBANDS = -2366.66414839
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.29691710 eV
energy without entropy = -408.29015906 energy(sigma->0) = -408.29466442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10014
total energy-change (2. order) :-0.3777848E+00 (-0.1128878E-02)
number of electron 674.0000015 magnetization 21.0744871
augmentation part 199.9199368 magnetization 11.3615102
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.195071 electrons x Angstroem
Tr[quadrupol] -14408.200024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001113 eV
added-field ion interaction 5.280469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63644E+00 rms(broyden)= 0.63644E+00
rms(prec ) = 0.69627E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1150
9.1095 2.1967 1.8022 1.8022 1.4698 1.4698 0.7843 0.7843 0.6824 0.6824
0.6498 0.4729 0.4729 0.1344 0.3495 0.3165 0.2910 0.2544 0.2294 0.2086
0.1784 0.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.93153679
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -400117.98465013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.35900251
PAW double counting = 62481.53034349 -60859.19793799
entropy T*S EENTRO = -0.00809505
eigenvalues EBANDS = -2365.27999281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.67470187 eV
energy without entropy = -408.66660682 energy(sigma->0) = -408.67200352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16266
total energy-change (2. order) :-0.2781073E+01 (-0.1984839E+00)
number of electron 674.0000015 magnetization 14.1883748
augmentation part 199.8249254 magnetization 9.5593306
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.042750 electrons x Angstroem
Tr[quadrupol] -14410.211678
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000053 eV
added-field ion interaction 1.284775 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65459E+00 rms(broyden)= 0.65456E+00
rms(prec ) = 0.67361E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2233
11.5467 2.2069 2.0523 2.0523 1.5161 1.5161 0.8808 0.8808 0.6827 0.6827
0.5642 0.5144 0.5144 0.3707 0.3707 0.1344 0.3194 0.2711 0.2526 0.2298
0.2085 0.1786 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.93690207
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -400137.32519231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.81372810
PAW double counting = 62366.35736561 -60744.01543053
entropy T*S EENTRO = -0.02325857
eigenvalues EBANDS = -2342.17498014
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.45577447 eV
energy without entropy = -411.43251590 energy(sigma->0) = -411.44802162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15163
total energy-change (2. order) :-0.1745350E+01 (-0.4303844E-01)
number of electron 674.0000015 magnetization 6.5481569
augmentation part 199.7936080 magnetization 4.2509088
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.050286 electrons x Angstroem
Tr[quadrupol] -14411.055823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000074 eV
added-field ion interaction -1.661299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56790E+00 rms(broyden)= 0.56789E+00
rms(prec ) = 0.58260E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2848
13.6959 2.0648 2.0648 2.2099 1.5699 1.5699 0.9217 0.9217 0.6853 0.6853
0.5427 0.5427 0.5429 0.3784 0.3784 0.1344 0.3178 0.3014 0.2519 0.2519
0.2291 0.2086 0.1784 0.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.99080845
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -400136.46301952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.01884149
PAW double counting = 62315.58227306 -60693.20734092
entropy T*S EENTRO = 0.00610036
eigenvalues EBANDS = -2340.10387849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.20112426 eV
energy without entropy = -413.20722462 energy(sigma->0) = -413.20315771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14834
total energy-change (2. order) :-0.1211447E+01 (-0.3042858E-01)
number of electron 674.0000015 magnetization 6.0892343
augmentation part 199.8323841 magnetization 4.9605383
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.111391 electrons x Angstroem
Tr[quadrupol] -14411.784065
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000363 eV
added-field ion interaction -3.679994 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36633E+00 rms(broyden)= 0.36633E+00
rms(prec ) = 0.38842E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2461
13.7997 2.0712 2.0712 2.1854 1.5780 1.5780 0.9009 0.9009 0.6813 0.6813
0.5612 0.5330 0.5330 0.3674 0.3674 0.1344 0.3353 0.3186 0.2602 0.2602
0.2293 0.2293 0.2084 0.1787 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.97182396
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -400127.95797059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.63430509
PAW double counting = 62268.07608263 -60645.74645069
entropy T*S EENTRO = 0.00975732
eigenvalues EBANDS = -2346.37521028
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.41257125 eV
energy without entropy = -414.42232857 energy(sigma->0) = -414.41582369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10650
total energy-change (2. order) :-0.1669208E+00 (-0.1539282E-02)
number of electron 674.0000015 magnetization 6.8903613
augmentation part 199.8587226 magnetization 5.8730912
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.110351 electrons x Angstroem
Tr[quadrupol] -14411.566078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000356 eV
added-field ion interaction -3.645637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30290E+00 rms(broyden)= 0.30290E+00
rms(prec ) = 0.31502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2487
14.0716 2.1781 2.1781 2.0893 1.5853 1.5853 0.8538 0.8538 0.7701 0.7701
0.6383 0.6383 0.5243 0.5243 0.5063 0.1344 0.3628 0.3554 0.3167 0.2736
0.2521 0.2299 0.2083 0.2011 0.1785 0.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.00618729
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -400117.89776768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.37615628
PAW double counting = 62283.70817432 -60661.61837395
entropy T*S EENTRO = 0.00871142
eigenvalues EBANDS = -2356.13767106
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.57949208 eV
energy without entropy = -414.58820350 energy(sigma->0) = -414.58239588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10940
total energy-change (2. order) :-0.3051821E+00 (-0.2068181E-02)
number of electron 674.0000015 magnetization 5.3419387
augmentation part 199.9080739 magnetization 4.2566440
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.067968 electrons x Angstroem
Tr[quadrupol] -14411.178773
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000135 eV
added-field ion interaction -2.245430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29855E+00 rms(broyden)= 0.29855E+00
rms(prec ) = 0.32428E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3868
17.4485 2.1167 2.1167 2.1700 2.1700 1.4309 1.0944 1.0944 0.9302 0.9302
0.6740 0.6740 0.5497 0.5497 0.4481 0.4481 0.3607 0.1344 0.3210 0.2991
0.2557 0.2498 0.2297 0.2085 0.1886 0.1785 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.40661559
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -400103.04108854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.98561424
PAW double counting = 62327.87210222 -60706.29176265
entropy T*S EENTRO = 0.00896792
eigenvalues EBANDS = -2371.80021431
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.88467422 eV
energy without entropy = -414.89364214 energy(sigma->0) = -414.88766353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12990
total energy-change (2. order) :-0.6516104E+00 (-0.8533751E-02)
number of electron 674.0000015 magnetization 3.8885917
augmentation part 200.0178800 magnetization 3.0601885
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.031168 electrons x Angstroem
Tr[quadrupol] -14410.247615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction -1.029683 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21789E+00 rms(broyden)= 0.21788E+00
rms(prec ) = 0.23694E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4256
19.0914 2.3811 2.3811 2.0084 2.0084 1.3757 1.1886 1.1886 0.9540 0.9540
0.6813 0.6813 0.5561 0.5561 0.4513 0.4513 0.4241 0.3638 0.1344 0.3160
0.2898 0.2296 0.2552 0.2482 0.2085 0.1886 0.1785 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.62246924
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -400059.45541436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.97595138
PAW double counting = 62387.12502512 -60766.48437581
entropy T*S EENTRO = 0.00704127
eigenvalues EBANDS = -2415.30207279
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.53628466 eV
energy without entropy = -415.54332593 energy(sigma->0) = -415.53863175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11453
total energy-change (2. order) :-0.2652364E+00 (-0.2740229E-02)
number of electron 674.0000015 magnetization 3.1543692
augmentation part 200.0549862 magnetization 2.5847747
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.015749 electrons x Angstroem
Tr[quadrupol] -14409.806776
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.943198 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17012E+00 rms(broyden)= 0.17012E+00
rms(prec ) = 0.18574E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4405
20.1133 2.4834 2.4834 1.9379 1.9379 1.4129 1.3664 1.3664 0.9262 0.9262
0.6932 0.6932 0.5711 0.5711 0.4975 0.4717 0.4717 0.3653 0.1344 0.3171
0.2970 0.2674 0.2523 0.2296 0.2398 0.2085 0.1886 0.1785 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.70897526
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -400037.14275692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.54830846
PAW double counting = 62392.05643497 -60771.62890591
entropy T*S EENTRO = 0.00535946
eigenvalues EBANDS = -2437.32402769
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.80152107 eV
energy without entropy = -415.80688053 energy(sigma->0) = -415.80330756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10796
total energy-change (2. order) :-0.2393229E+00 (-0.1462446E-02)
number of electron 674.0000015 magnetization 2.7983007
augmentation part 200.0892376 magnetization 2.3695119
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.038144 electrons x Angstroem
Tr[quadrupol] -14409.164258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction 1.715404 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16212E+00 rms(broyden)= 0.16212E+00
rms(prec ) = 0.18724E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4328
20.6269 2.5685 2.5685 1.9006 1.9006 1.5032 1.4549 1.4549 0.9054 0.9054
0.7014 0.7014 0.5837 0.5837 0.5165 0.5165 0.4548 0.3846 0.1344 0.3424
0.3202 0.2930 0.2542 0.2490 0.2296 0.2085 0.1785 0.1882 0.1850 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.36754222
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -400015.71543067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.21242934
PAW double counting = 62398.38533187 -60778.09996450
entropy T*S EENTRO = 0.00369755
eigenvalues EBANDS = -2461.16954108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04084397 eV
energy without entropy = -416.04454152 energy(sigma->0) = -416.04207649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10676
total energy-change (2. order) :-0.1051876E+00 (-0.1004554E-02)
number of electron 674.0000015 magnetization 2.3602030
augmentation part 200.1152443 magnetization 2.0121594
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.092838 electrons x Angstroem
Tr[quadrupol] -14408.621894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000252 eV
added-field ion interaction 5.837046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13550E+00 rms(broyden)= 0.13550E+00
rms(prec ) = 0.16595E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4441
21.2018 2.7516 2.7516 1.8768 1.8768 1.8201 1.3909 1.3909 0.8508 0.8508
0.7943 0.7943 0.6808 0.6808 0.5501 0.5501 0.4448 0.4448 0.1344 0.3581
0.3301 0.3134 0.2829 0.2548 0.2297 0.2467 0.2085 0.1887 0.1785 0.1718
0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.48897459
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -399993.58566915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.02389322
PAW double counting = 62405.90482638 -60785.71854239
entropy T*S EENTRO = 0.00351657
eigenvalues EBANDS = -2487.23812207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14603156 eV
energy without entropy = -416.14954813 energy(sigma->0) = -416.14720375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11256
total energy-change (2. order) :-0.1332241E+00 (-0.1293507E-02)
number of electron 674.0000015 magnetization 1.6902986
augmentation part 200.1373910 magnetization 1.4277338
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.155310 electrons x Angstroem
Tr[quadrupol] -14407.550234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000706 eV
added-field ion interaction 6.984518 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10919E+00 rms(broyden)= 0.10919E+00
rms(prec ) = 0.13179E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4613
21.8315 2.9260 2.9260 2.2718 1.8808 1.8808 1.2701 1.2701 0.9763 0.9763
0.8741 0.8741 0.6850 0.6850 0.5539 0.5539 0.4524 0.4524 0.3751 0.3751
0.1344 0.3122 0.3054 0.2735 0.2551 0.2297 0.2454 0.2085 0.1886 0.1785
0.1723 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.63599323
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -399964.62101199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.79728533
PAW double counting = 62410.56431053 -60790.40655539
entropy T*S EENTRO = 0.00283451
eigenvalues EBANDS = -2517.22720318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.27925565 eV
energy without entropy = -416.28209016 energy(sigma->0) = -416.28020048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11703
total energy-change (2. order) :-0.1574487E+00 (-0.1488873E-02)
number of electron 674.0000015 magnetization 1.2886405
augmentation part 200.1625814 magnetization 1.1436556
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.226052 electrons x Angstroem
Tr[quadrupol] -14406.409774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001495 eV
added-field ion interaction 11.514773 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74316E-01 rms(broyden)= 0.74311E-01
rms(prec ) = 0.84007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4657
22.2356 3.0946 3.0946 2.5482 1.8906 1.8906 1.2220 1.2220 1.0896 1.0896
0.8899 0.8899 0.6865 0.6865 0.5587 0.5587 0.4660 0.4660 0.4532 0.1344
0.3656 0.3228 0.3228 0.2862 0.2297 0.2620 0.2536 0.2444 0.2085 0.1886
0.1785 0.1722 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.16545946
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -399928.69405908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.53953369
PAW double counting = 62406.33074171 -60786.10676483
entropy T*S EENTRO = 0.00233117
eigenvalues EBANDS = -2557.64903779
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43670436 eV
energy without entropy = -416.43903553 energy(sigma->0) = -416.43748142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10850
total energy-change (2. order) :-0.1204363E+00 (-0.5883751E-03)
number of electron 674.0000015 magnetization 1.1066891
augmentation part 200.1705024 magnetization 1.0269461
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.262647 electrons x Angstroem
Tr[quadrupol] -14405.719605
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002018 eV
added-field ion interaction 12.595211 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66389E-01 rms(broyden)= 0.66387E-01
rms(prec ) = 0.75209E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4524
22.4279 3.2056 3.2056 2.6427 1.8963 1.8963 1.2124 1.2124 1.1790 1.1790
0.8725 0.8725 0.6898 0.6898 0.5655 0.5655 0.4946 0.4946 0.4444 0.3671
0.3671 0.1344 0.3177 0.3039 0.2803 0.2550 0.2460 0.2297 0.2085 0.2185
0.1886 0.1785 0.1722 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.24537391
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -399909.49783038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.38043220
PAW double counting = 62399.63966889 -60779.32151605
entropy T*S EENTRO = 0.00270093
eigenvalues EBANDS = -2577.98106144
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55714064 eV
energy without entropy = -416.55984156 energy(sigma->0) = -416.55804095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10733
total energy-change (2. order) :-0.5856719E-01 (-0.3579100E-03)
number of electron 674.0000015 magnetization 0.9953480
augmentation part 200.1753799 magnetization 0.9360094
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.284939 electrons x Angstroem
Tr[quadrupol] -14405.183728
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002375 eV
added-field ion interaction 12.814082 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53755E-01 rms(broyden)= 0.53754E-01
rms(prec ) = 0.59335E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4554
22.6395 3.3679 3.3679 2.6497 1.9026 1.9026 1.4821 1.2419 1.2419 1.2005
0.8597 0.8597 0.6958 0.6958 0.6547 0.6547 0.5518 0.5518 0.4430 0.4430
0.3675 0.1344 0.3385 0.3186 0.2912 0.2640 0.2541 0.2297 0.2457 0.2085
0.1886 0.1785 0.1659 0.1724 0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.46388799
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -399895.69491679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.29398163
PAW double counting = 62400.13379611 -60779.78724583
entropy T*S EENTRO = 0.00259620
eigenvalues EBANDS = -2592.00289844
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61570783 eV
energy without entropy = -416.61830403 energy(sigma->0) = -416.61657323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11431
total energy-change (2. order) :-0.6329693E-01 (-0.5417455E-03)
number of electron 674.0000015 magnetization 0.8843377
augmentation part 200.1766929 magnetization 0.8165775
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.309593 electrons x Angstroem
Tr[quadrupol] -14404.478297
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002804 eV
added-field ion interaction 12.999086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47180E-01 rms(broyden)= 0.47179E-01
rms(prec ) = 0.50309E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4590
22.8257 4.0096 2.8847 2.4337 2.4337 1.9059 1.9059 1.2848 1.2848 0.8823
0.8823 0.9185 0.9185 0.6933 0.6933 0.6958 0.5596 0.5596 0.4505 0.4505
0.3686 0.3686 0.1344 0.3145 0.3145 0.2842 0.2297 0.2587 0.2533 0.2446
0.2085 0.1886 0.1785 0.1722 0.1682 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.64846285
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -399878.08688887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.19405232
PAW double counting = 62409.32371861 -60789.00289648
entropy T*S EENTRO = 0.00256535
eigenvalues EBANDS = -2609.73310984
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67900476 eV
energy without entropy = -416.68157011 energy(sigma->0) = -416.67985988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11815
total energy-change (2. order) :-0.4170750E-01 (-0.6901154E-03)
number of electron 674.0000015 magnetization 0.5357329
augmentation part 200.1800417 magnetization 0.4476507
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.327292 electrons x Angstroem
Tr[quadrupol] -14403.730138
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003134 eV
added-field ion interaction 13.742232 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39603E-01 rms(broyden)= 0.39602E-01
rms(prec ) = 0.42230E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4808
23.0771 4.9198 2.8392 2.8392 2.4451 1.9069 1.9069 1.3073 1.3073 1.0271
1.0271 0.8772 0.8772 0.6951 0.6951 0.6965 0.5576 0.5576 0.5433 0.4417
0.4417 0.3660 0.1344 0.3456 0.3212 0.2987 0.2777 0.2297 0.2554 0.2495
0.2445 0.2085 0.1886 0.1785 0.1722 0.1681 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.39127866
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -399858.68727243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.10829580
PAW double counting = 62421.50759799 -60801.25556595
entropy T*S EENTRO = 0.00235252
eigenvalues EBANDS = -2629.76249015
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72071226 eV
energy without entropy = -416.72306478 energy(sigma->0) = -416.72149643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11501
total energy-change (2. order) :-0.7616216E-01 (-0.5347460E-03)
number of electron 674.0000015 magnetization 0.1643611
augmentation part 200.1841526 magnetization 0.1149161
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.323929 electrons x Angstroem
Tr[quadrupol] -14403.307162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003070 eV
added-field ion interaction 13.601010 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31047E-01 rms(broyden)= 0.31047E-01
rms(prec ) = 0.35066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5127
23.2993 6.2613 3.0117 3.0117 2.3710 1.9064 1.9064 1.2899 1.2899 1.1932
1.1932 0.8659 0.8659 0.6956 0.6956 0.7228 0.6714 0.5586 0.5586 0.4551
0.4380 0.4380 0.3685 0.1344 0.3373 0.3193 0.2930 0.2742 0.2297 0.2544
0.2494 0.2436 0.2085 0.1886 0.1785 0.1722 0.1679 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.25012166
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -399847.60439406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.00542445
PAW double counting = 62420.11894940 -60799.87524224
entropy T*S EENTRO = 0.00240118
eigenvalues EBANDS = -2640.66922611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79687442 eV
energy without entropy = -416.79927560 energy(sigma->0) = -416.79767481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11695
total energy-change (2. order) :-0.7883067E-01 (-0.5286093E-03)
number of electron 674.0000015 magnetization -0.0081889
augmentation part 200.1857576 magnetization -0.0003851
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.314958 electrons x Angstroem
Tr[quadrupol] -14403.045733
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002902 eV
added-field ion interaction 13.224367 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24638E-01 rms(broyden)= 0.24638E-01
rms(prec ) = 0.26871E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5390
23.4545 7.6672 3.0420 3.0420 2.3777 1.9061 1.9061 1.6460 1.3078 1.3078
1.0062 0.8760 0.8760 0.7798 0.7798 0.6943 0.6943 0.5570 0.5570 0.5089
0.4493 0.4493 0.1344 0.3717 0.3612 0.3327 0.3141 0.2930 0.2727 0.2085
0.2297 0.2551 0.2476 0.2433 0.1886 0.1785 0.1722 0.1680 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.87364571
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -399840.72940517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.91451057
PAW double counting = 62415.74131241 -60795.49018209
entropy T*S EENTRO = 0.00274065
eigenvalues EBANDS = -2647.16341846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87570508 eV
energy without entropy = -416.87844574 energy(sigma->0) = -416.87661863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11374
total energy-change (2. order) :-0.5752978E-01 (-0.3282298E-03)
number of electron 674.0000015 magnetization -0.0441793
augmentation part 200.1836507 magnetization -0.0071971
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.306342 electrons x Angstroem
Tr[quadrupol] -14402.890081
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002745 eV
added-field ion interaction 12.862587 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24024E-01 rms(broyden)= 0.24024E-01
rms(prec ) = 0.28050E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5423
23.4551 8.5085 3.0993 3.0993 2.3436 1.9064 1.9064 1.7526 1.3252 1.3252
1.0146 0.8800 0.8800 0.8306 0.8306 0.6933 0.6933 0.5505 0.5505 0.5371
0.5371 0.4383 0.4383 0.1344 0.3681 0.3457 0.3159 0.3159 0.2894 0.2705
0.2085 0.2297 0.2548 0.2472 0.2435 0.1886 0.1785 0.1722 0.1680 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.51202265
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -399836.94578690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85509869
PAW double counting = 62416.58320245 -60796.34564316
entropy T*S EENTRO = 0.00256453
eigenvalues EBANDS = -2650.56978442
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93323486 eV
energy without entropy = -416.93579939 energy(sigma->0) = -416.93408970
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11202
total energy-change (2. order) :-0.4621854E-01 (-0.1575190E-03)
number of electron 674.0000015 magnetization -0.0468656
augmentation part 200.1807755 magnetization -0.0042840
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.294618 electrons x Angstroem
Tr[quadrupol] -14402.874013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002539 eV
added-field ion interaction 12.370340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20796E-01 rms(broyden)= 0.20796E-01
rms(prec ) = 0.25589E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5696
23.4085 9.7871 3.2458 3.2458 2.1548 2.1548 1.9069 1.9069 1.3140 1.3140
1.2461 0.9342 0.9342 0.8765 0.8765 0.6939 0.6939 0.6202 0.6202 0.5548
0.5548 0.4456 0.4456 0.3714 0.3714 0.1344 0.3346 0.3184 0.2941 0.2764
0.2085 0.2297 0.2622 0.2548 0.2476 0.2429 0.1886 0.1785 0.1722 0.1680
0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.01998128
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -399836.93355599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81346781
PAW double counting = 62417.05099997 -60796.81946004
entropy T*S EENTRO = 0.00251415
eigenvalues EBANDS = -2650.08849188
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97945340 eV
energy without entropy = -416.98196755 energy(sigma->0) = -416.98029145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11938
total energy-change (2. order) :-0.6396626E-01 (-0.2467691E-03)
number of electron 674.0000015 magnetization -0.0548751
augmentation part 200.1770598 magnetization -0.0175601
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.269513 electrons x Angstroem
Tr[quadrupol] -14402.962625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002125 eV
added-field ion interaction 11.316220 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15482E-01 rms(broyden)= 0.15481E-01
rms(prec ) = 0.19685E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5727
23.4262 10.3854 3.2953 3.2953 2.3418 2.3418 1.9070 1.9070 1.3197 1.3197
1.3384 0.9521 0.9521 0.8775 0.8775 0.6936 0.6936 0.6356 0.6356 0.5545
0.5545 0.4845 0.4384 0.4384 0.1344 0.3672 0.3585 0.3323 0.3148 0.2945
0.2750 0.2085 0.2297 0.2563 0.2542 0.2428 0.2472 0.1886 0.1785 0.1722
0.1680 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.96627584
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -399840.15227826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.76634022
PAW double counting = 62414.07114380 -60793.82373040
entropy T*S EENTRO = 0.00255928
eigenvalues EBANDS = -2645.84882144
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04341966 eV
energy without entropy = -417.04597895 energy(sigma->0) = -417.04427276
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11118
total energy-change (2. order) :-0.3216159E-01 (-0.7180417E-04)
number of electron 674.0000015 magnetization -0.0375267
augmentation part 200.1749336 magnetization -0.0045001
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.263186 electrons x Angstroem
Tr[quadrupol] -14403.412323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002026 eV
added-field ion interaction 18.903091 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88017E-02 rms(broyden)= 0.88010E-02
rms(prec ) = 0.92943E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5641
23.3791 10.5617 3.3021 3.3021 2.5675 2.5675 1.9071 1.9071 1.3449 1.3449
1.3440 0.9743 0.9743 0.8792 0.8792 0.6936 0.6936 0.6934 0.6934 0.5559
0.5559 0.5407 0.4397 0.4397 0.1344 0.3718 0.3718 0.3483 0.3110 0.3110
0.2905 0.2732 0.2085 0.2297 0.2545 0.2507 0.2427 0.2467 0.1886 0.1785
0.1722 0.1680 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.55324518
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -399842.58308093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74472708
PAW double counting = 62412.04801040 -60791.78557565
entropy T*S EENTRO = 0.00255815
eigenvalues EBANDS = -2651.03055677
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07558125 eV
energy without entropy = -417.07813940 energy(sigma->0) = -417.07643397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10470
total energy-change (2. order) :-0.2153079E-01 (-0.2970696E-04)
number of electron 674.0000015 magnetization -0.0224483
augmentation part 200.1745356 magnetization 0.0028210
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.250747 electrons x Angstroem
Tr[quadrupol] -14403.260727
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001839 eV
added-field ion interaction 14.268999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11978E-01 rms(broyden)= 0.11977E-01
rms(prec ) = 0.16194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5726
23.2875 11.2594 3.3713 3.3713 2.6722 2.6722 1.9071 1.9071 1.3537 1.3537
1.3933 1.0463 1.0463 0.8815 0.8815 0.8045 0.8045 0.6941 0.6941 0.5577
0.5577 0.5536 0.5536 0.4373 0.4373 0.3721 0.3721 0.1344 0.3363 0.3183
0.3002 0.2879 0.2724 0.2085 0.2297 0.2540 0.2503 0.2452 0.2427 0.1886
0.1785 0.1722 0.1680 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.91934042
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -399843.98406384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.72947517
PAW double counting = 62411.75959827 -60791.49206223
entropy T*S EENTRO = 0.00253037
eigenvalues EBANDS = -2645.00702150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09711204 eV
energy without entropy = -417.09964241 energy(sigma->0) = -417.09795550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10994
total energy-change (2. order) :-0.2217303E-01 (-0.3269520E-04)
number of electron 674.0000015 magnetization -0.0058567
augmentation part 200.1732522 magnetization 0.0104068
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.238190 electrons x Angstroem
Tr[quadrupol] -14403.269263
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001660 eV
added-field ion interaction 12.133077 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93845E-02 rms(broyden)= 0.93842E-02
rms(prec ) = 0.12683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5988
23.1585 11.6397 2.9349 2.9349 1.7942 1.7942 2.3650 1.5390 1.5390 1.3534
1.3534 0.9145 0.9145 0.7538 0.7538 0.6927 0.6927 0.5464 0.5464 0.5363
0.1024 0.3986 0.3841 0.3811 0.3524 0.1651 0.1678 0.1720 0.1784 0.1880
0.2142 0.3285 0.3193 0.2970 0.2803 0.2711 0.2533 0.2500 0.2467 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.78359852
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -399846.53378413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.71604812
PAW double counting = 62411.11551355 -60790.83931332
entropy T*S EENTRO = 0.00251497
eigenvalues EBANDS = -2640.33895407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11928507 eV
energy without entropy = -417.12180004 energy(sigma->0) = -417.12012339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9861
total energy-change (2. order) :-0.1461292E-01 (-0.1549284E-04)
number of electron 674.0000015 magnetization -0.0166803
augmentation part 200.1732537 magnetization -0.0075708
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.233901 electrons x Angstroem
Tr[quadrupol] -14403.524201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001601 eV
added-field ion interaction 16.101848 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43716E-02 rms(broyden)= 0.43711E-02
rms(prec ) = 0.50109E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5963
23.1873 11.8457 3.4534 2.7841 1.7966 1.7966 2.0899 1.8281 1.8281 1.4104
1.4104 0.8701 0.8701 0.7583 0.7583 0.7118 0.7118 0.6348 0.5454 0.5454
0.5257 0.0983 0.3919 0.3789 0.1678 0.1650 0.1720 0.1784 0.1882 0.3540
0.2142 0.3308 0.3192 0.2918 0.2918 0.2816 0.2708 0.2532 0.2495 0.2471
0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.75242850
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -399847.78948316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70529703
PAW double counting = 62410.87523363 -60790.59303060
entropy T*S EENTRO = 0.00255140
eigenvalues EBANDS = -2643.06198608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13389798 eV
energy without entropy = -417.13644938 energy(sigma->0) = -417.13474845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8744
total energy-change (2. order) :-0.5572679E-02 (-0.7264657E-05)
number of electron 674.0000015 magnetization -0.0158131
augmentation part 200.1734681 magnetization -0.0066039
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.229925 electrons x Angstroem
Tr[quadrupol] -14403.590287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001547 eV
added-field ion interaction 16.514169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29653E-02 rms(broyden)= 0.29651E-02
rms(prec ) = 0.31661E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5891
23.1622 11.9652 3.8396 2.6748 1.8001 1.8001 2.1354 2.1354 1.7209 1.4284
1.4284 0.7530 0.7530 0.8736 0.8736 0.7209 0.7209 0.6970 0.5637 0.5637
0.5100 0.5100 0.0975 0.3895 0.3782 0.3665 0.1678 0.1650 0.1720 0.1784
0.1881 0.2142 0.3335 0.3170 0.3170 0.2939 0.2756 0.2676 0.2533 0.2490
0.2458 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.16480332
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -399848.69813186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70050824
PAW double counting = 62410.81847701 -60790.53547134
entropy T*S EENTRO = 0.00255738
eigenvalues EBANDS = -2642.56730471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13947066 eV
energy without entropy = -417.14202804 energy(sigma->0) = -417.14032312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7701
total energy-change (2. order) :-0.1478846E-02 (-0.2781233E-05)
number of electron 674.0000015 magnetization -0.0084529
augmentation part 200.1736203 magnetization -0.0001038
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.228053 electrons x Angstroem
Tr[quadrupol] -14403.361223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001522 eV
added-field ion interaction 11.616711 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22417E-02 rms(broyden)= 0.22415E-02
rms(prec ) = 0.24092E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5938
23.1260 12.1797 4.3621 1.7947 1.7947 2.4804 2.3792 2.3792 1.6431 1.4800
1.4800 1.1546 0.7684 0.7684 0.7700 0.7700 0.7436 0.7436 0.6477 0.5529
0.5529 0.5454 0.0980 0.1650 0.1678 0.1720 0.1784 0.1881 0.3893 0.3798
0.3605 0.3491 0.3228 0.3228 0.2141 0.2973 0.2818 0.2733 0.2640 0.2533
0.2423 0.2470 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.26737039
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -399849.18567728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70010852
PAW double counting = 62411.00244364 -60790.72021150
entropy T*S EENTRO = 0.00255057
eigenvalues EBANDS = -2637.18262515
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14094951 eV
energy without entropy = -417.14350008 energy(sigma->0) = -417.14179970
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7538
total energy-change (2. order) :-0.1030796E-02 (-0.3012142E-05)
number of electron 674.0000015 magnetization -0.0083185
augmentation part 200.1733715 magnetization -0.0025574
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.227043 electrons x Angstroem
Tr[quadrupol] -14403.308173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001508 eV
added-field ion interaction 10.210433 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17797E-02 rms(broyden)= 0.17794E-02
rms(prec ) = 0.20827E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5825
23.1497 12.2111 4.5169 2.5071 2.4408 2.4408 1.7979 1.7979 1.6506 1.4954
1.4954 1.2043 0.8075 0.8075 0.7949 0.7949 0.8106 0.6974 0.6974 0.5798
0.5449 0.5449 0.5028 0.0969 0.3867 0.3790 0.3529 0.1650 0.1678 0.1720
0.1784 0.1882 0.2143 0.3244 0.3224 0.2957 0.2957 0.2812 0.2729 0.2423
0.2567 0.2526 0.2463 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.86110552
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -399849.79804719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70099966
PAW double counting = 62411.38710713 -60791.10606807
entropy T*S EENTRO = 0.00256199
eigenvalues EBANDS = -2635.16473064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14198030 eV
energy without entropy = -417.14454230 energy(sigma->0) = -417.14283430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6595
total energy-change (2. order) :-0.2482349E-03 (-0.8063563E-06)
number of electron 674.0000015 magnetization -0.0092966
augmentation part 200.1731016 magnetization -0.0042164
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.226835 electrons x Angstroem
Tr[quadrupol] -14403.279748
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001505 eV
added-field ion interaction 9.524287 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14273E-02 rms(broyden)= 0.14271E-02
rms(prec ) = 0.18248E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4642
17.5788 11.3853 3.8162 1.9165 1.9165 2.4688 2.1496 2.1496 1.2349 1.2349
1.2156 0.9550 0.9550 0.8220 0.8220 0.6328 0.5896 0.5896 0.5554 0.0875
0.4760 0.3899 0.3805 0.1650 0.1677 0.1715 0.1783 0.1886 0.3426 0.3426
0.3306 0.2989 0.2810 0.2810 0.2343 0.2684 0.2556 0.2449 0.2481 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.17496276
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -399850.07788334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70140872
PAW double counting = 62411.51909381 -60791.23855272
entropy T*S EENTRO = 0.00255764
eigenvalues EBANDS = -2634.19890670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14222854 eV
energy without entropy = -417.14478618 energy(sigma->0) = -417.14308108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6572
total energy-change (2. order) :-0.2400960E-03 (-0.7383260E-06)
number of electron 674.0000015 magnetization -0.0061313
augmentation part 200.1728273 magnetization -0.0015428
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.225747 electrons x Angstroem
Tr[quadrupol] -14403.594772
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001491 eV
added-field ion interaction 15.540540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95430E-03 rms(broyden)= 0.95395E-03
rms(prec ) = 0.10474E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4677
17.7901 12.0040 3.9442 1.9056 1.9056 2.4819 2.1342 2.1342 1.2712 1.2712
1.2844 1.0084 0.8213 0.8213 0.7976 0.7976 0.6064 0.6064 0.5918 0.0832
0.4650 0.4650 0.3870 0.3744 0.1677 0.1650 0.1715 0.1783 0.1885 0.3428
0.3329 0.3265 0.2951 0.2330 0.2817 0.2777 0.2679 0.2566 0.2449 0.2469
0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.19122965
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -399850.34785570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70173972
PAW double counting = 62411.52983956 -60791.24956810
entropy T*S EENTRO = 0.00254766
eigenvalues EBANDS = -2639.94549273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14246863 eV
energy without entropy = -417.14501630 energy(sigma->0) = -417.14331786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4572
total energy-change (2. order) :-0.2914308E-03 (-0.3025706E-06)
number of electron 674.0000015 magnetization -0.0036529
augmentation part 200.1728588 magnetization -0.0000956
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.226055 electrons x Angstroem
Tr[quadrupol] -14403.455583
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001495 eV
added-field ion interaction 12.863860 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70166E-03 rms(broyden)= 0.70130E-03
rms(prec ) = 0.78189E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4753
17.8407 11.9657 4.2777 1.9088 1.9088 2.3974 2.3974 2.2540 1.5431 1.5431
1.2662 1.0868 0.8049 0.8049 0.8254 0.8254 0.0821 0.6067 0.6067 0.6332
0.5926 0.4602 0.1677 0.1716 0.1650 0.1784 0.1884 0.3828 0.3828 0.3466
0.3466 0.3361 0.3151 0.2316 0.2947 0.2817 0.2774 0.2670 0.2582 0.2446
0.2472 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.51454564
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -399850.39093535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70171175
PAW double counting = 62411.45696675 -60791.17655140
entropy T*S EENTRO = 0.00255500
eigenvalues EBANDS = -2637.22614377
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14276006 eV
energy without entropy = -417.14531507 energy(sigma->0) = -417.14361173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5745
total energy-change (2. order) :-0.3264932E-03 (-0.5736734E-06)
number of electron 674.0000015 magnetization -0.0008485
augmentation part 200.1728477 magnetization 0.0014946
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.226502 electrons x Angstroem
Tr[quadrupol] -14403.417992
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001501 eV
added-field ion interaction 12.213499 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71856E-03 rms(broyden)= 0.71821E-03
rms(prec ) = 0.93472E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4751
17.9952 12.0246 4.2475 2.6708 2.6708 1.9042 1.9042 2.1359 1.5976 1.5976
1.2968 1.1896 0.8201 0.8201 0.8511 0.8511 0.6912 0.6052 0.6052 0.5953
0.0767 0.4832 0.4832 0.3843 0.3843 0.1677 0.1650 0.1716 0.1784 0.1883
0.3504 0.3315 0.3315 0.3159 0.2288 0.2947 0.2808 0.2774 0.2664 0.2571
0.2445 0.2472 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.86417937
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -399850.47188316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70178647
PAW double counting = 62411.38009868 -60791.09967312
entropy T*S EENTRO = 0.00255249
eigenvalues EBANDS = -2636.49523859
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14308656 eV
energy without entropy = -417.14563904 energy(sigma->0) = -417.14393739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4705
total energy-change (2. order) :-0.2496196E-03 (-0.2357431E-06)
number of electron 674.0000015 magnetization -0.0010119
augmentation part 200.1728458 magnetization 0.0004395
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.226819 electrons x Angstroem
Tr[quadrupol] -14403.445822
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001505 eV
added-field ion interaction 12.907328 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38284E-03 rms(broyden)= 0.38219E-03
rms(prec ) = 0.46747E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4661
18.0354 12.0635 4.1419 2.9787 2.5822 1.9074 1.9074 2.1251 1.9528 1.4591
1.4591 1.2105 0.8141 0.8141 0.8093 0.8093 0.8295 0.0774 0.6042 0.6042
0.5936 0.5672 0.4826 0.4023 0.1677 0.1650 0.1716 0.1784 0.1884 0.3810
0.3715 0.3458 0.3372 0.3186 0.3186 0.2279 0.2942 0.2775 0.2744 0.2667
0.2556 0.2444 0.2474 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.55800414
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -399850.41062134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70159125
PAW double counting = 62411.40652614 -60791.12639371
entropy T*S EENTRO = 0.00254875
eigenvalues EBANDS = -2637.25008271
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14333618 eV
energy without entropy = -417.14588493 energy(sigma->0) = -417.14418576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3296
total energy-change (2. order) :-0.1920432E-03 (-0.7270831E-07)
number of electron 674.0000015 magnetization -0.0037264
augmentation part 200.1728393 magnetization -0.0023623
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.226809 electrons x Angstroem
Tr[quadrupol] -14403.510505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001505 eV
added-field ion interaction 14.260201 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28918E-03 rms(broyden)= 0.28832E-03
rms(prec ) = 0.32637E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2624
12.0713 8.6879 3.9231 2.4732 2.4732 2.1600 1.3570 1.3570 1.4367 1.4367
1.2278 1.0817 0.9025 0.7867 0.7867 0.7521 0.6015 0.6015 0.6019 0.0650
0.5368 0.4823 0.3889 0.1650 0.1725 0.1679 0.1835 0.1865 0.3527 0.3443
0.3318 0.3026 0.2936 0.2799 0.2733 0.2700 0.2405 0.2457 0.2474 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.91087683
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -399850.36856862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70133786
PAW double counting = 62411.41283007 -60791.13292570
entropy T*S EENTRO = 0.00254864
eigenvalues EBANDS = -2638.64471860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14352822 eV
energy without entropy = -417.14607686 energy(sigma->0) = -417.14437777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3529
total energy-change (2. order) :-0.1477769E-03 (-0.6573077E-07)
number of electron 674.0000015 magnetization -0.0051219
augmentation part 200.1728469 magnetization -0.0033590
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.226610 electrons x Angstroem
Tr[quadrupol] -14403.578248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001502 eV
added-field ion interaction 15.599935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39733E-03 rms(broyden)= 0.39671E-03
rms(prec ) = 0.45900E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2735
12.0426 8.9879 4.7374 2.4530 2.4530 2.1154 1.3829 1.3829 1.4582 1.4582
1.2292 1.0821 1.0216 0.7884 0.7884 0.8032 0.6013 0.6013 0.6305 0.5978
0.0662 0.4659 0.4478 0.3827 0.1862 0.1843 0.1650 0.1726 0.1678 0.3524
0.3347 0.3267 0.2951 0.2304 0.2832 0.2737 0.2692 0.2548 0.2481 0.2446
0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.25061412
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -399850.41597298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70121230
PAW double counting = 62411.38087652 -60791.10112516
entropy T*S EENTRO = 0.00254656
eigenvalues EBANDS = -2639.93691867
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14367600 eV
energy without entropy = -417.14622256 energy(sigma->0) = -417.14452485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3141
total energy-change (2. order) :-0.1009028E-03 (-0.3957773E-07)
number of electron 674.0000015 magnetization -0.0041562
augmentation part 200.1728453 magnetization -0.0022669
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.226599 electrons x Angstroem
Tr[quadrupol] -14403.645039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001502 eV
added-field ion interaction 16.951346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34772E-03 rms(broyden)= 0.34702E-03
rms(prec ) = 0.40050E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
12.1138 9.1333 5.1075 2.4446 2.4446 2.1020 1.4023 1.4023 1.5019 1.5019
1.3771 1.2285 1.0440 0.7905 0.7905 0.8043 0.0663 0.6476 0.5922 0.5922
0.5976 0.5029 0.5029 0.4001 0.1847 0.1847 0.1649 0.1725 0.1678 0.3670
0.3524 0.3337 0.3227 0.2232 0.2941 0.2850 0.2748 0.2689 0.2530 0.2484
0.2442 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.60202502
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -399850.42419763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70115220
PAW double counting = 62411.34825354 -60791.06832698
entropy T*S EENTRO = 0.00254999
eigenvalues EBANDS = -2641.28032435
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14377690 eV
energy without entropy = -417.14632689 energy(sigma->0) = -417.14462690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2901
total energy-change (2. order) :-0.7132513E-04 (-0.2747057E-07)
number of electron 674.0000015 magnetization -0.0026500
augmentation part 200.1728232 magnetization -0.0010914
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.226564 electrons x Angstroem
Tr[quadrupol] -14403.712636
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001502 eV
added-field ion interaction 18.300665 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24578E-03 rms(broyden)= 0.24479E-03
rms(prec ) = 0.26016E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2829
12.1529 9.2515 5.4575 2.4578 2.4578 2.0855 1.4306 1.4306 1.7940 1.4599
1.4599 1.2570 1.0422 0.7839 0.7839 0.8313 0.7568 0.5992 0.5992 0.6185
0.5767 0.0653 0.4857 0.4056 0.4056 0.1649 0.1679 0.1732 0.1850 0.1850
0.1843 0.3616 0.3524 0.3338 0.3148 0.2948 0.2782 0.2687 0.2635 0.2490
0.2490 0.2432 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.95134468
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -399850.45116569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70120747
PAW double counting = 62411.37910826 -60791.09924967
entropy T*S EENTRO = 0.00254694
eigenvalues EBANDS = -2642.60273152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14384823 eV
energy without entropy = -417.14639517 energy(sigma->0) = -417.14469721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) :-0.6018565E-04 (-0.3030320E-07)
number of electron 674.0000015 magnetization -0.0015991
augmentation part 200.1727985 magnetization -0.0005074
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.226545 electrons x Angstroem
Tr[quadrupol] -14403.746103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001501 eV
added-field ion interaction 18.975098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16885E-03 rms(broyden)= 0.16740E-03
rms(prec ) = 0.18589E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2900
12.3515 9.1504 5.7815 2.5264 2.3564 2.3564 2.1701 1.4526 1.4526 1.3289
1.3289 1.2898 1.0240 1.0240 0.7751 0.7751 0.8324 0.6023 0.6023 0.5974
0.5974 0.5896 0.0609 0.4682 0.4044 0.3839 0.3538 0.1649 0.1679 0.1734
0.1835 0.1835 0.1841 0.3362 0.3282 0.3092 0.2948 0.2775 0.2432 0.2490
0.2490 0.2462 0.2632 0.2690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.62577750
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -399850.48518632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70132570
PAW double counting = 62411.37998533 -60791.09998357
entropy T*S EENTRO = 0.00254946
eigenvalues EBANDS = -2643.24346782
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14390841 eV
energy without entropy = -417.14645787 energy(sigma->0) = -417.14475823
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3032
total energy-change (2. order) :-0.7395191E-04 (-0.4010432E-07)
number of electron 674.0000015 magnetization 0.0001398
augmentation part 200.1727887 magnetization 0.0008746
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.226614 electrons x Angstroem
Tr[quadrupol] -14403.744225
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001502 eV
added-field ion interaction 18.980901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17375E-03 rms(broyden)= 0.17235E-03
rms(prec ) = 0.22099E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2612
11.5161 7.0438 6.2742 2.8094 2.3863 2.0089 2.0089 1.3359 1.3359 1.2725
0.7247 0.7247 0.9520 0.8540 0.7497 0.7497 0.6268 0.6268 0.5638 0.5638
0.0638 0.4495 0.3967 0.1763 0.1724 0.1678 0.1649 0.3541 0.3541 0.3357
0.3231 0.3008 0.2917 0.2289 0.2727 0.2727 0.2560 0.2419 0.2506 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.63157915
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -399850.49096592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70131478
PAW double counting = 62411.38075788 -60791.10082173
entropy T*S EENTRO = 0.00254797
eigenvalues EBANDS = -2643.24348580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14398236 eV
energy without entropy = -417.14653034 energy(sigma->0) = -417.14483169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3349
total energy-change (2. order) :-0.4488219E-04 (-0.5148393E-07)
number of electron 674.0000015 magnetization -0.0005634
augmentation part 200.1727706 magnetization -0.0003757
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.226897 electrons x Angstroem
Tr[quadrupol] -14403.365278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001506 eV
added-field ion interaction 11.557833 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23286E-03 rms(broyden)= 0.23181E-03
rms(prec ) = 0.33750E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2807
11.6230 6.9235 6.9235 3.2031 2.4425 2.0214 2.0214 1.3550 1.3550 1.3139
1.0817 0.7176 0.7176 0.8618 0.7820 0.7820 0.6896 0.6896 0.0631 0.6217
0.5520 0.5520 0.4201 0.3991 0.1649 0.1678 0.1758 0.1725 0.3578 0.3400
0.3400 0.3229 0.3004 0.2280 0.2876 0.2709 0.2709 0.2582 0.2506 0.2419
0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.20850756
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -399850.49530963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70136370
PAW double counting = 62411.37467782 -60791.09465788
entropy T*S EENTRO = 0.00254890
eigenvalues EBANDS = -2635.81624900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14402725 eV
energy without entropy = -417.14657614 energy(sigma->0) = -417.14487688
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2691
total energy-change (2. order) :-0.2647940E-04 (-0.2063014E-07)
number of electron 674.0000015 magnetization -0.0010650
augmentation part 200.1727672 magnetization -0.0007763
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.226799 electrons x Angstroem
Tr[quadrupol] -14403.192803
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001505 eV
added-field ion interaction 8.169390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77793E-04 rms(broyden)= 0.74572E-04
rms(prec ) = 0.94386E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2934
11.6886 7.2588 7.2588 3.3861 2.4478 2.0366 2.0366 1.3847 1.3847 1.2706
1.2706 0.7056 0.7056 0.8730 0.8730 0.7646 0.7646 0.0362 0.7020 0.6436
0.5543 0.5398 0.5398 0.4122 0.3927 0.1649 0.1678 0.1760 0.1718 0.3538
0.3432 0.3369 0.3222 0.3006 0.2284 0.2888 0.2707 0.2707 0.2587 0.2418
0.2491 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.82006648
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -399850.48273920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70128203
PAW double counting = 62411.36130078 -60791.08129226
entropy T*S EENTRO = 0.00254818
eigenvalues EBANDS = -2632.44031103
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14405372 eV
energy without entropy = -417.14660191 energy(sigma->0) = -417.14490312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2738
total energy-change (2. order) :-0.1872519E-04 (-0.2396129E-07)
number of electron 674.0000015 magnetization -0.0011561
augmentation part 200.1727655 magnetization -0.0008235
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.226585 electrons x Angstroem
Tr[quadrupol] -14403.158261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001502 eV
added-field ion interaction 7.485639 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23938E-03 rms(broyden)= 0.23836E-03
rms(prec ) = 0.34502E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3050
11.7002 7.4927 7.4927 3.3857 2.5753 2.2020 2.1604 1.6631 1.3250 1.3250
1.2486 0.7120 0.7120 0.9203 0.9203 0.7885 0.7885 0.0222 0.7049 0.7049
0.6207 0.5438 0.5438 0.4247 0.3867 0.3867 0.1649 0.1676 0.1738 0.1712
0.3438 0.3374 0.3374 0.3191 0.2285 0.2975 0.2887 0.2706 0.2706 0.2585
0.2488 0.2458 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.13631821
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -399850.49021054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70125655
PAW double counting = 62411.35139655 -60791.07143505
entropy T*S EENTRO = 0.00254820
eigenvalues EBANDS = -2631.74903767
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14407245 eV
energy without entropy = -417.14662065 energy(sigma->0) = -417.14492185
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) :-0.5150032E-05 (-0.7897667E-08)
number of electron 674.0000015 magnetization -0.0011561
augmentation part 200.1727655 magnetization -0.0008235
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.226468 electrons x Angstroem
Tr[quadrupol] -14403.124512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001500 eV
added-field ion interaction 6.806077 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.45675738
Ewald energy TEWEN = 350026.02445799
-Hartree energ DENC = -399850.50820844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70129312
PAW double counting = 62411.34676644 -60791.06680576
entropy T*S EENTRO = 0.00254821
eigenvalues EBANDS = -2631.05151985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14407760 eV
energy without entropy = -417.14662581 energy(sigma->0) = -417.14492700
--------------------------------------------------------------------------------------------------------
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 -74.0137 2 -74.0124 3 -74.0145 4 -74.0106 5 -74.0091
6 -73.9931 7 -74.0111 8 -74.0088 9 -73.9943 10 -74.0095
11 -74.0114 12 -74.0104 13 -73.9938 14 -74.0084 15 -74.0088
16 -73.9937 17 -74.5162 18 -74.5087 19 -74.5162 20 -74.4995
21 -74.5145 22 -74.5004 23 -74.5101 24 -74.4799 25 -74.5153
26 -74.5178 27 -74.5017 28 -74.4870 29 -74.5303 30 -74.5251
31 -74.4828 32 -74.5261 33 -74.4803 34 -74.4718 35 -74.4931
36 -74.4840 37 -74.4818 38 -74.4871 39 -74.4877 40 -74.4816
41 -74.4820 42 -74.4912 43 -74.4883 44 -74.4872 45 -74.4857
46 -74.4912 47 -74.4878 48 -74.4794 49 -74.0268 50 -73.9579
51 -74.2957 52 -73.9655 53 -73.9604 54 -73.9799 55 -73.9547
56 -73.9952 57 -73.9590 58 -73.9601 59 -73.9757 60 -73.9894
61 -73.9890 62 -73.9735 63 -73.9961 64 -73.9885 65 -41.5313
66 -41.2990 67 -40.0442 68 -40.8086 69 -78.1979 70 -77.3418
71 -75.7662 72 -76.0394 73 -94.1420
E-fermi : -0.3198 XC(G=0): -5.1543 alpha+bet : -5.3737
Fermi energy: -0.3197659375
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2820 1.00000
2 -22.6094 1.00000
3 -21.6715 1.00000
4 -20.5554 1.00000
5 -10.3899 1.00000
6 -10.1810 1.00000
7 -9.9459 1.00000
8 -9.6797 1.00000
9 -8.5959 1.00000
10 -8.1170 1.00000
11 -8.1116 1.00000
12 -8.1099 1.00000
13 -8.1059 1.00000
14 -8.0998 1.00000
15 -8.0984 1.00000
16 -7.8147 1.00000
17 -7.4668 1.00000
18 -7.4144 1.00000
19 -7.2081 1.00000
20 -7.1760 1.00000
21 -7.1718 1.00000
22 -7.1232 1.00000
23 -7.0328 1.00000
24 -7.0309 1.00000
25 -7.0299 1.00000
26 -7.0254 1.00000
27 -7.0235 1.00000
28 -7.0216 1.00000
29 -7.0203 1.00000
30 -7.0182 1.00000
31 -6.8675 1.00000
32 -6.5710 1.00000
33 -6.5673 1.00000
34 -6.5615 1.00000
35 -6.2875 1.00000
36 -6.2778 1.00000
37 -6.2771 1.00000
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39 -6.2660 1.00000
40 -6.2635 1.00000
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49 -6.2484 1.00000
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51 -6.1706 1.00000
52 -6.1686 1.00000
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55 -6.1147 1.00000
56 -6.1091 1.00000
57 -6.1062 1.00000
58 -6.1015 1.00000
59 -6.0975 1.00000
60 -6.0438 1.00000
61 -5.9445 1.00000
62 -5.9093 1.00000
63 -5.9058 1.00000
64 -5.9043 1.00000
65 -5.8990 1.00000
66 -5.8903 1.00000
67 -5.8233 1.00000
68 -5.7856 1.00000
69 -5.7826 1.00000
70 -5.7783 1.00000
71 -5.7765 1.00000
72 -5.7751 1.00000
73 -5.7320 1.00000
74 -5.4413 1.00000
75 -5.4326 1.00000
76 -5.4307 1.00000
77 -5.4295 1.00000
78 -5.4279 1.00000
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80 -5.3730 1.00000
81 -5.3503 1.00000
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84 -5.2799 1.00000
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88 -5.2565 1.00000
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93 -5.2278 1.00000
94 -5.2249 1.00000
95 -4.9659 1.00000
96 -4.8471 1.00000
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98 -4.8321 1.00000
99 -4.8285 1.00000
100 -4.8226 1.00000
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104 -4.7688 1.00000
105 -4.7663 1.00000
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116 -4.6163 1.00000
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125 -4.3257 1.00000
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128 -4.3170 1.00000
129 -4.2660 1.00000
130 -4.2329 1.00000
131 -4.2274 1.00000
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139 -4.1349 1.00000
140 -4.0271 1.00000
141 -4.0185 1.00000
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198 -3.1918 1.00000
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206 -3.0982 1.00000
207 -3.0887 1.00000
208 -3.0472 1.00000
209 -3.0436 1.00000
210 -3.0414 1.00000
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213 -3.0149 1.00000
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215 -2.9759 1.00000
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217 -2.7263 1.00000
218 -2.6427 1.00000
219 -2.6383 1.00000
220 -2.6374 1.00000
221 -2.6361 1.00000
222 -2.6335 1.00000
223 -2.6284 1.00000
224 -2.5634 1.00000
225 -2.5614 1.00000
226 -2.5591 1.00000
227 -2.5552 1.00000
228 -2.5548 1.00000
229 -2.5510 1.00000
230 -2.5359 1.00000
231 -2.5322 1.00000
232 -2.5272 1.00000
233 -2.4522 1.00000
234 -2.4429 1.00000
235 -2.4173 1.00000
236 -2.3770 1.00000
237 -2.3728 1.00000
238 -2.3667 1.00000
239 -2.3651 1.00000
240 -2.3627 1.00000
241 -2.3537 1.00000
242 -2.2822 1.00000
243 -2.2647 1.00000
244 -2.2604 1.00000
245 -2.2557 1.00000
246 -2.2535 1.00000
247 -2.1591 1.00000
248 -2.0010 1.00000
249 -1.9927 1.00000
250 -1.9897 1.00000
251 -1.9716 1.00000
252 -1.9708 1.00000
253 -1.9691 1.00000
254 -1.9194 1.00000
255 -1.9055 1.00000
256 -1.8996 1.00000
257 -1.8891 1.00000
258 -1.8773 1.00000
259 -1.8730 1.00000
260 -1.8713 1.00000
261 -1.8701 1.00000
262 -1.8395 1.00000
263 -1.8388 1.00000
264 -1.8359 1.00000
265 -1.8338 1.00000
266 -1.8327 1.00000
267 -1.8272 1.00000
268 -1.6945 1.00000
269 -1.6874 1.00000
270 -1.6838 1.00000
271 -1.6790 1.00000
272 -1.6698 1.00000
273 -1.6529 1.00000
274 -1.6509 1.00000
275 -1.6068 1.00000
276 -1.5951 1.00000
277 -1.5905 1.00000
278 -1.5870 1.00000
279 -1.5670 1.00000
280 -1.5475 1.00000
281 -1.5468 1.00000
282 -1.5383 1.00000
283 -1.5343 1.00000
284 -1.5321 1.00000
285 -1.5303 1.00000
286 -1.5251 1.00000
287 -1.4031 1.00000
288 -1.4020 1.00000
289 -1.3918 1.00000
290 -1.3878 1.00000
291 -1.3836 1.00000
292 -1.3818 1.00000
293 -1.3782 1.00000
294 -1.3485 1.00000
295 -1.2842 1.00000
296 -1.2798 1.00000
297 -1.2676 1.00000
298 -1.0933 1.00000
299 -1.0883 1.00000
300 -1.0608 1.00000
301 -0.8911 1.00000
302 -0.8820 1.00000
303 -0.8609 1.00000
304 -0.8546 1.00000
305 -0.8518 1.00000
306 -0.8483 1.00000
307 -0.8071 1.00000
308 -0.8050 1.00000
309 -0.7704 1.00000
310 -0.6672 1.00000
311 -0.6603 1.00000
312 -0.6570 1.00000
313 -0.6515 1.00000
314 -0.6488 1.00000
315 -0.5843 1.00000
316 -0.5565 1.00000
317 -0.5473 1.00000
318 -0.4834 1.00002
319 -0.4586 1.00031
320 -0.4565 1.00038
321 -0.4490 1.00079
322 -0.3521 0.93975
323 -0.3421 0.83908
324 -0.2972 0.15802
325 -0.2943 0.12536
326 -0.2803 0.01285
327 -0.2789 0.00558
328 -0.2773 -0.00149
329 -0.2750 -0.01053
330 -0.2746 -0.01189
331 -0.2713 -0.02156
332 -0.2689 -0.02682
333 -0.2681 -0.02829
334 -0.2669 -0.03008
335 -0.2487 -0.03097
336 -0.2314 -0.01574
337 -0.2285 -0.01350
338 -0.2260 -0.01168
339 -0.0790 -0.00000
340 -0.0755 -0.00000
341 -0.0628 -0.00000
342 -0.0547 -0.00000
343 -0.0526 -0.00000
344 -0.0497 -0.00000
345 -0.0460 -0.00000
346 -0.0457 -0.00000
347 -0.0272 -0.00000
348 -0.0257 -0.00000
349 -0.0216 -0.00000
350 -0.0177 -0.00000
351 -0.0153 -0.00000
352 -0.0126 -0.00000
353 0.1200 -0.00000
354 0.2410 -0.00000
355 0.2432 -0.00000
356 0.2471 -0.00000
357 0.2691 -0.00000
358 0.2710 -0.00000
359 0.2819 -0.00000
360 0.3841 -0.00000
361 0.6176 -0.00000
362 0.6218 -0.00000
363 0.6751 -0.00000
364 1.7317 0.00000
365 1.7328 0.00000
366 1.7345 0.00000
367 1.7369 0.00000
368 1.7380 0.00000
369 1.7387 0.00000
370 1.9578 0.00000
371 2.0186 0.00000
372 2.0482 0.00000
373 2.0566 0.00000
374 2.0701 0.00000
375 2.0734 0.00000
376 2.0825 0.00000
377 2.0874 0.00000
378 2.2110 0.00000
379 2.2506 0.00000
380 2.2545 0.00000
381 2.2641 0.00000
382 2.2708 0.00000
383 2.2766 0.00000
384 2.3065 0.00000
385 2.4031 0.00000
386 2.4067 0.00000
387 2.4425 0.00000
388 2.5579 0.00000
389 2.7510 0.00000
390 2.7576 0.00000
391 2.7631 0.00000
392 3.3573 0.00000
393 3.3822 0.00000
394 3.3870 0.00000
395 3.3942 0.00000
396 3.4098 0.00000
397 3.4955 0.00000
398 4.0966 0.00000
399 4.1836 0.00000
400 4.2639 0.00000
401 4.3657 0.00000
402 4.3912 0.00000
403 4.4583 0.00000
404 4.6581 0.00000
405 5.1550 0.00000
406 5.2061 0.00000
407 5.2108 0.00000
408 5.2311 0.00000
409 5.2600 0.00000
410 5.2681 0.00000
411 5.3041 0.00000
412 5.3589 0.00000
413 5.4700 0.00000
414 5.6245 0.00000
415 5.6444 0.00000
416 5.7122 0.00000
417 5.7422 0.00000
418 5.7734 0.00000
419 5.7954 0.00000
420 5.9188 0.00000
421 5.9655 0.00000
422 6.0591 0.00000
423 6.0923 0.00000
424 6.2111 0.00000
425 6.2494 0.00000
426 6.3002 0.00000
427 6.3229 0.00000
428 6.3749 0.00000
429 6.4092 0.00000
430 6.5820 0.00000
431 6.7071 0.00000
432 6.7972 0.00000
433 6.8134 0.00000
434 6.8642 0.00000
435 6.8983 0.00000
436 6.9364 0.00000
437 7.0382 0.00000
438 7.0534 0.00000
439 7.0660 0.00000
440 7.0761 0.00000
441 7.1190 0.00000
442 7.2061 0.00000
443 7.2852 0.00000
444 7.3308 0.00000
445 7.3752 0.00000
446 7.4065 0.00000
447 7.4631 0.00000
448 7.5094 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.2819 1.00000
2 -22.6092 1.00000
3 -21.6713 1.00000
4 -20.5553 1.00000
5 -10.3896 1.00000
6 -10.1808 1.00000
7 -9.7045 1.00000
8 -9.6776 1.00000
9 -9.0229 1.00000
10 -8.4151 1.00000
11 -8.4121 1.00000
12 -8.3566 1.00000
13 -7.8299 1.00000
14 -7.7039 1.00000
15 -7.5241 1.00000
16 -7.5214 1.00000
17 -7.3927 1.00000
18 -7.2328 1.00000
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24 -7.0049 1.00000
25 -6.9579 1.00000
26 -6.9343 1.00000
27 -6.8460 1.00000
28 -6.8422 1.00000
29 -6.8057 1.00000
30 -6.7812 1.00000
31 -6.7740 1.00000
32 -6.6842 1.00000
33 -6.6737 1.00000
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35 -6.5644 1.00000
36 -6.5600 1.00000
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128 -4.2420 1.00000
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138 -4.0837 1.00000
139 -4.0707 1.00000
140 -4.0472 1.00000
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143 -4.0099 1.00000
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145 -3.9571 1.00000
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148 -3.8464 1.00000
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150 -3.8317 1.00000
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160 -3.6798 1.00000
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162 -3.6398 1.00000
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167 -3.5842 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) -37.67521
E6 (eV) : -19.9059
E8 (eV) : -17.7693
% 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 385608.53737384828.32111************ -212.87450 357.04812 160.20460
Hartree395744.26751395142.39388************ -79.48005 231.59040 189.45224
E(xc) -2991.86923 -2992.63076 -3011.19469 -0.52539 0.46248 -0.17704
Local ************************799271.69277 263.35546 -580.11574 -360.99507
n-local 312.12301 311.10591 249.43444 -0.67039 0.86366 -1.02045
augment 3336.26892 3337.48610 3448.97979 1.35641 -0.91028 0.66970
Kinetic 9859.52885 9866.42187 10170.92087 28.37231 -8.08443 12.31840
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.64483 -39.58009 -26.56895 -0.00055 -0.01914 -0.03441
-------------------------------------------------------------------------------------
Total -62.11734 -61.60482 9.72593 -0.46670 0.83506 0.41797
in kB -32.18032 -31.91480 5.03858 -0.24178 0.43261 0.21653
external pressure = -19.69 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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-.189E+01 0.134E+02 -.776E+03 0.194E+01 -.134E+02 0.775E+03 -.466E-01 -.290E-01 0.519E+00 0.341E-03 -.399E-03 -.115E-01
-.620E+00 -.686E-01 -.788E+03 0.636E+00 0.671E-01 0.788E+03 -.894E-02 0.819E-02 0.450E+00 0.161E-03 0.319E-03 -.115E-01
0.408E+01 0.105E+02 -.777E+03 -.408E+01 -.105E+02 0.777E+03 -.295E-02 -.210E-02 0.425E+00 -.157E-03 -.376E-03 -.115E-01
0.470E+01 -.441E+01 -.781E+03 -.466E+01 0.440E+01 0.781E+03 -.449E-01 0.988E-02 0.518E+00 -.497E-04 0.575E-03 -.115E-01
-.106E+02 -.695E+01 -.779E+03 0.106E+02 0.695E+01 0.778E+03 0.103E-01 -.489E-02 0.437E+00 0.835E-04 0.439E-04 -.114E-01
-.124E+02 0.824E+01 -.757E+03 0.124E+02 -.830E+01 0.756E+03 0.567E-02 0.624E-01 0.526E+00 0.384E-03 -.528E-03 -.115E-01
-.594E+01 -.117E+02 -.751E+03 0.592E+01 0.117E+02 0.751E+03 0.176E-01 -.888E-02 0.397E+00 0.236E-03 0.230E-03 -.112E-01
-.367E+01 0.359E+01 -.778E+03 0.370E+01 -.363E+01 0.778E+03 -.347E-01 0.300E-01 0.521E+00 -.133E-03 -.597E-03 -.117E-01
-.518E+01 -.806E+01 -.784E+03 0.518E+01 0.804E+01 0.783E+03 -.935E-02 0.236E-01 0.442E+00 0.315E-05 0.474E-03 -.113E-01
0.170E+01 0.114E+01 -.783E+03 -.173E+01 -.110E+01 0.782E+03 0.344E-01 -.345E-01 0.511E+00 -.245E-03 -.927E-04 -.116E-01
0.105E+01 -.126E+02 -.774E+03 -.111E+01 0.126E+02 0.773E+03 0.621E-01 -.123E-01 0.536E+00 -.116E-03 0.733E-03 -.114E-01
-.397E+01 0.395E+01 -.791E+03 0.396E+01 -.396E+01 0.791E+03 0.140E-01 0.105E-01 0.367E+00 0.622E-04 -.110E-03 -.115E-01
-.378E+02 0.203E+02 -.243E+04 0.383E+02 -.204E+02 0.243E+04 -.505E+00 0.662E-01 0.749E+00 0.232E-03 -.113E-03 -.339E-02
0.447E+01 0.772E+02 -.256E+04 -.428E+01 -.776E+02 0.256E+04 -.206E+00 0.361E+00 0.974E+00 0.171E-03 -.281E-03 -.353E-02
0.580E+02 0.191E+02 -.244E+04 -.582E+02 -.193E+02 0.244E+04 0.115E+00 0.108E+00 0.196E+01 0.814E-04 -.651E-04 -.292E-02
-.312E+02 0.520E+02 -.260E+04 0.312E+02 -.520E+02 0.260E+04 -.146E-02 0.220E-01 0.696E+00 0.203E-03 -.253E-03 -.357E-02
0.104E+02 -.808E+02 -.253E+04 -.102E+02 0.812E+02 0.253E+04 -.190E+00 -.416E+00 0.806E+00 0.108E-03 0.360E-03 -.331E-02
0.486E+01 -.212E+02 -.263E+04 -.487E+01 0.211E+02 0.263E+04 0.168E-01 0.149E-01 0.924E+00 -.591E-04 0.289E-03 -.371E-02
0.420E+02 -.470E+02 -.259E+04 -.422E+02 0.472E+02 0.259E+04 0.145E+00 -.253E+00 0.730E+00 -.132E-04 0.472E-03 -.347E-02
0.151E+01 0.116E+02 -.263E+04 -.150E+01 -.117E+02 0.263E+04 -.770E-02 0.232E-01 0.940E+00 0.205E-03 0.133E-03 -.367E-02
0.318E+02 0.403E+02 -.260E+04 -.320E+02 -.407E+02 0.260E+04 0.207E+00 0.381E+00 0.120E+01 -.163E-03 -.380E-03 -.367E-02
0.353E+02 0.671E+01 -.260E+04 -.357E+02 -.669E+01 0.259E+04 0.396E+00 -.192E-01 0.106E+01 -.206E-03 -.176E-03 -.349E-02
-.612E+01 0.164E+02 -.263E+04 0.611E+01 -.164E+02 0.263E+04 0.210E-02 -.601E-02 0.973E+00 -.215E-03 -.303E-03 -.376E-02
-.518E+02 0.990E+01 -.258E+04 0.519E+02 -.989E+01 0.258E+04 -.625E-01 -.674E-02 0.826E+00 -.107E-03 -.253E-03 -.337E-02
-.551E+01 0.254E+01 -.263E+04 0.551E+01 -.261E+01 0.263E+04 -.279E-02 0.687E-01 0.982E+00 -.805E-04 0.289E-04 -.363E-02
-.431E+02 -.549E+02 -.257E+04 0.431E+02 0.549E+02 0.257E+04 -.748E-02 0.207E-01 0.572E+00 -.310E-04 0.194E-03 -.326E-02
-.783E+00 -.311E+02 -.262E+04 0.810E+00 0.311E+02 0.262E+04 -.254E-01 0.284E-01 0.949E+00 -.658E-04 0.123E-03 -.360E-02
-.106E+02 -.205E+02 -.262E+04 0.105E+02 0.205E+02 0.262E+04 0.375E-01 -.104E-02 0.976E+00 -.623E-04 0.233E-03 -.343E-02
-.440E+02 0.917E+02 -.267E+03 0.478E+02 -.991E+02 0.266E+03 -.363E+01 0.717E+01 0.186E+01 0.228E-04 0.410E-05 0.357E-03
-.446E+02 -.645E+02 -.244E+03 0.484E+02 0.704E+02 0.238E+03 -.352E+01 -.554E+01 0.473E+01 0.231E-04 0.127E-04 0.356E-03
-.355E+02 0.835E+00 -.314E+03 0.419E+02 -.450E+00 0.316E+03 -.679E+01 -.389E+00 -.192E+01 0.793E-04 0.967E-05 0.369E-03
0.559E+02 -.768E+02 -.326E+03 -.598E+02 0.840E+02 0.328E+03 0.383E+01 -.712E+01 -.169E+01 -.115E-04 0.630E-04 0.359E-03
0.936E+01 0.325E+02 -.166E+04 -.379E+02 -.259E+02 0.169E+04 0.279E+02 -.663E+01 -.270E+02 0.197E-03 0.638E-04 0.229E-02
0.138E+03 0.637E+02 -.186E+04 -.155E+03 -.101E+03 0.186E+04 0.165E+02 0.373E+02 0.563E+01 0.136E-03 -.108E-04 0.227E-02
-.330E+03 0.399E+02 -.145E+04 0.381E+03 -.449E+02 0.144E+04 -.494E+02 0.559E+01 0.559E+01 -.385E-04 0.673E-04 0.197E-02
0.141E+03 -.238E+03 -.144E+04 -.165E+03 0.279E+03 0.146E+04 0.237E+02 -.387E+02 -.229E+02 0.760E-04 -.779E-05 0.192E-02
0.943E+02 0.149E+03 -.145E+04 -.100E+03 -.159E+03 0.146E+04 0.558E+01 0.778E+01 -.234E+01 0.602E-04 0.910E-04 0.198E-02
-----------------------------------------------------------------------------------------------
-.141E+02 0.471E+00 0.389E+02 -.426E-12 0.455E-12 0.198E-10 0.141E+02 -.471E+00 -.384E+02 0.550E-03 0.293E-03 -.464E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08693 6.40111 29.05086 -0.007394 0.007079 -0.216947
9.70110 8.80143 29.05085 -0.001723 -0.003347 -0.219128
8.31528 6.40111 29.05088 0.004679 0.006921 -0.214598
6.92938 8.80148 29.05064 -0.002051 0.003910 -0.249266
12.47275 4.00065 29.05087 -0.012571 -0.003942 -0.212236
11.08679 1.60023 29.05062 -0.025593 -0.008304 -0.251699
9.70110 4.00068 29.05065 -0.002706 -0.001512 -0.247521
2.77172 1.60028 29.05086 -0.010932 -0.001870 -0.214517
15.24455 8.80164 29.05068 -0.002874 0.025834 -0.243597
13.85867 6.40120 29.05087 -0.005467 0.018136 -0.213212
12.47284 8.80148 29.05066 -0.000041 0.004955 -0.245503
5.54354 6.40118 29.05089 0.001496 0.015327 -0.211060
8.31540 1.60024 29.05063 0.019649 -0.008455 -0.249535
6.92948 4.00067 29.05089 0.011883 -0.001081 -0.212189
5.54360 1.60024 29.05087 0.009941 -0.007432 -0.212787
4.15765 4.00070 29.05073 -0.002682 0.002396 -0.233256
12.47272 7.20097 2.26450 -0.007746 -0.027925 0.196477
11.08703 4.80086 2.26445 0.015412 0.010044 0.189454
9.70108 7.20109 2.26484 0.002618 -0.010311 0.245656
2.77212 4.80043 2.26541 0.052501 -0.048902 0.326054
11.08678 9.60149 2.26446 -0.019723 -0.007950 0.191026
4.15745 2.40078 2.26527 -0.022878 0.052651 0.305379
2.77190 0.00000 2.26438 0.021459 -0.000408 0.178579
1.38653 2.40071 2.26493 0.092726 0.044268 0.258695
8.31526 4.80091 2.26438 0.008258 0.016819 0.177857
6.92946 7.20113 2.26442 0.017510 -0.003904 0.183806
5.54304 4.80051 2.26510 -0.059953 -0.036923 0.280099
4.15759 7.20058 2.26468 -0.002278 -0.082685 0.220281
9.70122 2.40015 2.26442 0.022965 -0.033460 0.185052
8.31534 0.00011 2.26443 0.019201 0.013101 0.186333
6.92886 2.40056 2.26463 -0.067694 0.023410 0.214142
11.08688 0.00013 2.26434 -0.003484 0.016807 0.172763
5.53375 3.19804 4.53551 -0.002015 0.005588 0.004744
4.15978 5.58853 4.54134 0.001616 -0.005004 0.013600
2.78480 3.20185 4.54980 0.002980 0.002792 0.008076
12.47332 5.59680 4.52320 0.004557 -0.004886 0.025105
6.93548 0.79631 4.51656 -0.000979 0.006217 0.028460
11.09129 7.99602 4.52087 0.006178 0.006785 0.018741
4.15895 0.79087 4.52069 0.001100 0.010932 0.027754
13.86387 7.99712 4.51565 0.001847 0.000041 0.029028
9.70262 5.59323 4.52432 0.001493 -0.008925 0.017280
8.32188 3.18914 4.51033 -0.004205 -0.001937 0.027814
6.93399 5.60023 4.51700 -0.006659 -0.008919 0.025182
11.09191 3.19307 4.51634 -0.000775 -0.002849 0.030794
8.31581 7.99583 4.52226 -0.007614 0.006439 0.019600
1.38582 0.79726 4.51584 -0.001466 0.005182 0.025324
5.54200 8.00000 4.51336 -0.003632 -0.000703 0.031005
9.70362 0.79448 4.52711 0.002048 0.005661 0.019927
6.95743 3.98592 6.78108 -0.009871 0.015693 0.047456
5.55661 1.56498 6.81338 -0.008497 0.017720 0.003352
4.15945 3.98153 6.88539 0.008130 -0.004422 -0.143790
8.32292 1.58477 6.83380 0.001581 0.004773 -0.009856
5.55913 6.40893 6.81139 -0.004951 -0.027020 0.012738
15.24831 8.79104 6.82705 0.003613 0.008426 -0.020522
13.85111 6.40500 6.81999 0.007425 -0.013550 -0.008336
12.47875 8.78771 6.82427 -0.003819 -0.000792 -0.021826
2.76605 1.56613 6.81610 0.009713 0.017198 -0.000723
12.45440 3.99077 6.82020 0.018179 -0.001996 -0.009065
11.08925 1.58739 6.82662 -0.007967 -0.004738 -0.014565
9.70854 3.98793 6.82892 -0.009004 0.003442 -0.015962
9.70525 8.78234 6.82544 -0.004611 0.001066 -0.019696
8.32340 6.39101 6.83737 -0.008023 -0.009616 0.004826
6.93284 8.78818 6.82358 0.001687 -0.002236 -0.022366
11.08692 6.39078 6.82798 -0.001625 -0.000729 -0.019966
7.22054 3.38763 9.60803 0.165961 -0.237327 -0.020944
7.21654 4.88983 9.25306 0.233684 0.360658 -0.525864
5.18460 4.14076 9.39124 -0.380471 -0.002751 -0.142556
3.78721 4.90798 9.32063 -0.021324 0.002998 0.040320
6.77896 4.23206 9.83607 -0.652169 -0.044524 -2.004544
4.21588 4.05258 9.11661 0.074752 -0.003363 0.128004
8.47119 4.46314 11.73351 1.191824 0.646354 0.084554
6.44192 5.69886 12.50600 -0.315975 2.021398 0.203476
7.04787 4.56299 11.90127 -0.325223 -2.736324 2.258821
-----------------------------------------------------------------------------------
total drift: 0.000076 0.000367 -0.005885
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.8192842187 eV
energy without entropy= -454.8218324303 energy(sigma->0) = -454.82013362
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.218 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 7.843
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 7.842
31 0.366 0.276 7.203 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 7.199 7.835
42 0.366 0.273 7.199 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 7.198 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 0.238 7.168 7.760
52 0.376 0.215 7.204 7.794
53 0.375 0.215 7.212 7.802
54 0.376 0.215 7.201 7.792
55 0.376 0.214 7.210 7.800
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.208 7.794
58 0.375 0.213 7.208 7.796
59 0.376 0.214 7.202 7.791
60 0.376 0.216 7.201 7.794
61 0.376 0.215 7.201 7.792
62 0.376 0.217 7.203 7.796
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.200 7.792
65 1.149 0.618 0.353 2.120
66 1.150 0.636 0.352 2.138
67 1.129 0.702 0.329 2.159
68 1.167 0.622 0.349 2.138
69 0.148 0.644 0.000 0.793
70 0.147 0.639 0.000 0.786
71 0.154 0.628 0.000 0.782
72 0.155 0.627 0.000 0.782
73 0.524 0.699 0.126 1.349
--------------------------------------------------
tot 29.45 21.54 462.37 513.37
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): 5653.531
User time (sec): 4567.419
System time (sec): 1086.113
Elapsed time (sec): 5659.781
Maximum memory used (kb): 219284.
Average memory used (kb): N/A
Minor page faults: 202053
Major page faults: 0
Voluntary context switches: 3179