iterations/neb3_max1_image02_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 13:54:00
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- 1 2.77 3 2.77 4 2.77 15 2.77 8 2.77 11 2.77 21 2.77 23 2.77
19 2.77
3 0.417 0.667 1.000- 1 2.77 2 2.77 14 2.77 4 2.77 7 2.77 12 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 23 2.77 32 2.77
26 2.77
5 0.917 0.417 1.000- 7 2.77 8 2.77 1 2.77 6 2.77 16 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 2.77
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 2 2.77 5 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 9 2.77 12 2.77 16 2.77 5 2.77 28 2.77 17 2.77
20 2.77
11 0.667 0.917 1.000- 15 2.77 10 2.77 13 2.77 9 2.77 1 2.77 2 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 2.77
16 0.167 0.417 1.000- 8 2.77 12 2.77 14 2.77 5 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 30 2.77
20 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 20 2.77
29 2.77 1 2.77 5 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
3 2.77 1 2.77 2 2.77 41 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 2.77 34 2.78 35 2.79
21 0.500 1.000 0.078- 39 2.76 37 2.77 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 31 2.77 39 2.77 23 2.77 21 2.77 33 2.77
16 2.77 8 2.77 15 2.77 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 26 2.77 24 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 2.77 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 31 2.77 17 2.77
28 2.77 9 2.77 13 2.77 11 2.77
31 0.500 0.250 0.078- 42 2.76 37 2.77 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77
15 2.77 14 2.77 13 2.77 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 39 2.77 22 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
53 2.79 28 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 41 2.77 17 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 2.77 31 2.77 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.77 36 2.77 21 2.77 39 2.77 40 2.77 37 2.77 41 2.78
45 2.78 61 2.80 56 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 23 2.76 45 2.77 38 2.77 22 2.77 33 2.77 46 2.77 35 2.78
37 2.78 50 2.79 57 2.79 61 2.81
40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.81 54 2.81
41 0.584 0.583 0.156- 18 2.77 25 2.77 43 2.77 36 2.77 42 2.77 44 2.77 19 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- 43 2.77 19 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 40 2.77 46 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 2.65 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 2.76 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 2.76 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 0.319- 69 0.98 65 1.54 67 2.17 49 2.65
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 0.593 0.431-
73 0.398 0.476 0.409-
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
11.086900000 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
11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666670540 0.666674310 0.999971040
0.416672980 0.916671740 0.999970890
0.416673440 0.666673990 0.999971620
0.166672640 0.916673020 0.999967910
0.916668910 0.416670490 0.999969980
0.916665860 0.166667260 0.999966680
0.666672130 0.416672460 0.999967790
0.166670510 0.166669910 0.999970010
0.916667440 0.916682970 0.999968040
0.916667730 0.666680570 0.999970320
0.666672430 0.916673810 0.999967750
0.166670930 0.666678700 0.999971250
0.666682680 0.166668190 0.999967260
0.416678590 0.416671580 0.999971000
0.416679600 0.166668730 0.999970370
0.166672770 0.416673250 0.999967710
0.750004700 0.749991730 0.077925080
0.750004600 0.500008100 0.077924300
0.500005680 0.749998290 0.077931030
0.000032090 0.499982200 0.077941120
0.499997840 0.999999280 0.077924300
0.249983530 0.250025550 0.077938420
0.250010710 0.000001450 0.077923000
0.000024720 0.250019270 0.077932450
0.500001660 0.500010850 0.077923240
0.250011060 0.750000170 0.077923700
0.249988480 0.499987010 0.077936280
0.000018550 0.749969740 0.077928590
0.750017480 0.249986960 0.077923640
0.750007810 0.000008450 0.077924060
0.499976010 0.250011560 0.077927710
0.999995960 0.000009080 0.077922740
0.332589960 0.333075060 0.156110990
0.084176480 0.582045660 0.156310760
0.084444470 0.333473470 0.156601400
0.833597570 0.582909500 0.155685070
0.584092410 0.082933680 0.155456620
0.584004060 0.832783930 0.155606080
0.333941520 0.082367250 0.155598090
0.834024690 0.832900670 0.155425460
0.583875440 0.582539410 0.155725130
0.584532920 0.332150840 0.155242890
0.333792450 0.583266820 0.155472280
0.834174160 0.332560440 0.155448560
0.333680620 0.832763750 0.155654090
0.083481530 0.083033860 0.155432160
0.083272910 0.833200370 0.155346920
0.833863040 0.082743690 0.155821150
0.419978030 0.415129980 0.233406730
0.419699720 0.162986120 0.234518750
0.167831240 0.414677660 0.237012830
0.668175290 0.165052130 0.235223650
0.167669580 0.667499260 0.234450370
0.917554190 0.915583590 0.234992700
0.915779840 0.667084860 0.234748130
0.667924040 0.915239690 0.234897000
0.167934670 0.163106430 0.234612440
0.915521090 0.415640420 0.234754830
0.917553060 0.165328880 0.234976890
0.668011320 0.415342010 0.235056340
0.418043330 0.914681030 0.234936990
0.417933730 0.665627240 0.235344880
0.167675000 0.915290080 0.234873560
0.667204290 0.665600900 0.235024350
0.474754210 0.352869080 0.330731050
0.396234080 0.509144030 0.318556430
0.252089990 0.431245940 0.323271190
0.086019370 0.511128930 0.320817460
0.391220230 0.440797770 0.338770310
0.169243320 0.422055510 0.313786130
0.531514510 0.464635990 0.403849830
0.284486520 0.593105830 0.430505350
0.397729240 0.475937000 0.409366240
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
11.086900000 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
11.086900000 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)
0.66667054 0.66667431 0.99997104
0.41667298 0.91667174 0.99997089
0.41667344 0.66667399 0.99997162
0.16667264 0.91667302 0.99996791
0.91666891 0.41667049 0.99996998
0.91666586 0.16666726 0.99996668
0.66667213 0.41667246 0.99996779
0.16667051 0.16666991 0.99997001
0.91666744 0.91668297 0.99996804
0.91666773 0.66668057 0.99997032
0.66667243 0.91667381 0.99996775
0.16667093 0.66667870 0.99997125
0.66668268 0.16666819 0.99996726
0.41667859 0.41667158 0.99997100
0.41667960 0.16666873 0.99997037
0.16667277 0.41667325 0.99996771
0.75000470 0.74999173 0.07792508
0.75000460 0.50000810 0.07792430
0.50000568 0.74999829 0.07793103
0.00003209 0.49998220 0.07794112
0.49999784 0.99999928 0.07792430
0.24998353 0.25002555 0.07793842
0.25001071 0.00000145 0.07792300
0.00002472 0.25001927 0.07793245
0.50000166 0.50001085 0.07792324
0.25001106 0.75000017 0.07792370
0.24998848 0.49998701 0.07793628
0.00001855 0.74996974 0.07792859
0.75001748 0.24998696 0.07792364
0.75000781 0.00000845 0.07792406
0.49997601 0.25001156 0.07792771
0.99999596 0.00000908 0.07792274
0.33258996 0.33307506 0.15611099
0.08417648 0.58204566 0.15631076
0.08444447 0.33347347 0.15660140
0.83359757 0.58290950 0.15568507
0.58409241 0.08293368 0.15545662
0.58400406 0.83278393 0.15560608
0.33394152 0.08236725 0.15559809
0.83402469 0.83290067 0.15542546
0.58387544 0.58253941 0.15572513
0.58453292 0.33215084 0.15524289
0.33379245 0.58326682 0.15547228
0.83417416 0.33256044 0.15544856
0.33368062 0.83276375 0.15565409
0.08348153 0.08303386 0.15543216
0.08327291 0.83320037 0.15534692
0.83386304 0.08274369 0.15582115
0.41997803 0.41512998 0.23340673
0.41969972 0.16298612 0.23451875
0.16783124 0.41467766 0.23701283
0.66817529 0.16505213 0.23522365
0.16766958 0.66749926 0.23445037
0.91755419 0.91558359 0.23499270
0.91577984 0.66708486 0.23474813
0.66792404 0.91523969 0.23489700
0.16793467 0.16310643 0.23461244
0.91552109 0.41564042 0.23475483
0.91755306 0.16532888 0.23497689
0.66801132 0.41534201 0.23505634
0.41804333 0.91468103 0.23493699
0.41793373 0.66562724 0.23534488
0.16767500 0.91529008 0.23487356
0.66720429 0.66560090 0.23502435
0.47475421 0.35286908 0.33073105
0.39623408 0.50914403 0.31855643
0.25208999 0.43124594 0.32327119
0.08601937 0.51112893 0.32081746
0.39122023 0.44079777 0.33877031
0.16924332 0.42205551 0.31378613
0.53151451 0.46463599 0.40384983
0.28448652 0.59310583 0.43050535
0.39772924 0.47593700 0.40936624
position of ions in cartesian coordinates (Angst):
11.08698531 6.40109809 29.05156865
9.70113562 8.80145767 29.05156429
8.31529069 6.40109502 29.05158550
6.92941395 8.80146996 29.05147772
12.47280857 4.00067715 29.05153786
11.08689435 1.60026187 29.05144198
9.70113019 4.00069606 29.05147423
2.77178559 1.60028732 29.05153873
15.24458645 8.80156550 29.05148149
13.85871386 6.40115819 29.05154773
12.47286600 8.80147755 29.05147307
5.54356397 6.40114024 29.05157475
8.31536098 1.60027080 29.05145883
6.92947193 4.00068761 29.05156749
5.54360483 1.60027599 29.05154919
4.15769166 4.00070365 29.05147191
12.47276876 7.20107338 2.26391137
11.08699590 4.80084630 2.26388871
9.70109099 7.20113637 2.26408424
2.77198211 4.80059762 2.26437737
11.08687206 9.60153014 2.26388871
4.15754653 2.40062958 2.26429893
2.77185178 0.00001392 2.26385095
1.38624339 2.40056928 2.26412549
8.31525355 4.80087270 2.26385792
6.92943606 7.20115442 2.26387128
5.54325027 4.80064380 2.26423676
4.15762542 7.20086224 2.26401335
9.70115901 2.40025906 2.26386954
8.31530843 0.00008113 2.26388174
6.92911061 2.40049526 2.26398778
11.08690554 0.00008718 2.26384339
5.53377657 3.19803253 4.53540049
4.15979723 5.58853297 4.54120429
2.78482090 3.20185788 4.54964808
12.47334257 5.59682716 4.52302649
6.93551285 0.79629080 4.51638946
11.09129069 7.99600576 4.52073164
4.15897497 0.79085220 4.52049951
13.86389155 7.99712664 4.51548419
9.70264671 5.59327373 4.52419033
8.32191960 3.18915860 4.51018009
6.93403397 5.60025798 4.51684442
11.09193767 3.19309139 4.51615530
8.31586788 7.99581200 4.52212644
1.38584543 0.79725268 4.51567884
5.54204302 8.00000422 4.51320241
9.70364165 0.79446661 4.52697994
6.95750671 3.98588588 6.78102802
5.55667423 1.56491727 6.81333488
4.15947305 3.98154292 6.88579391
8.32295085 1.58475414 6.83381392
5.55918464 6.40901888 6.81134828
15.24832340 8.79100976 6.82710427
13.85111108 6.40504000 6.81999892
12.47879250 8.78770779 6.82432395
2.76604723 1.56607243 6.81605680
12.45437266 3.99078689 6.82019357
11.08931140 1.58741137 6.82664495
9.70860237 3.98792170 6.82895317
9.70529315 8.78234380 6.82548576
8.32346079 6.39104461 6.83733595
6.93286075 8.78819161 6.82364297
11.08695255 6.39079170 6.82802378
7.21966455 3.38808555 9.60853407
7.21542209 4.88856527 9.25483202
5.18548682 4.14062387 9.39180716
3.78710582 4.90762336 9.32052039
6.78095997 4.23233612 9.84209395
4.21602738 4.05238162 9.11624330
8.46853460 4.46121967 11.73281084
6.44192611 5.69472760 12.50721794
7.04791727 4.56972674 11.89307585
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4763 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.4225607E+04 (-0.2538916E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14408.398830
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 = 1353.64793054
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -400527.17166384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.67562618
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00093863
eigenvalues EBANDS = 2456.86164644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.60736014 eV
energy without entropy = 4225.60642151 energy(sigma->0) = 4225.60704726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4329705E+04 (-0.3930993E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14408.398830
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 = 1353.64793054
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -400527.17166384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.67562618
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00081320
eigenvalues EBANDS = -1872.84118487
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.09722301 eV
energy without entropy = -104.09640981 energy(sigma->0) = -104.09695194
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) :-0.3217985E+03 (-0.3013041E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14408.398830
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 = 1353.64793054
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -400527.17166384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.67562618
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01410174
eigenvalues EBANDS = -2194.65456480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.89568800 eV
energy without entropy = -425.90978974 energy(sigma->0) = -425.90038858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10872
total energy-change (2. order) :-0.8480465E+01 (-0.8376336E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14408.398830
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 = 1353.64793054
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -400527.17166384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.67562618
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01813541
eigenvalues EBANDS = -2203.13906355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.37615307 eV
energy without entropy = -434.39428849 energy(sigma->0) = -434.38219821
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11200
total energy-change (2. order) :-0.2854642E+00 (-0.2847171E+00)
number of electron 674.0000014 magnetization 69.8001668
augmentation part 188.7356651 magnetization 54.5423844
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14408.398830
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) = 0.10251E+02 rms(broyden)= 0.10251E+02
rms(prec ) = 0.10315E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793054
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -400527.17166384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.67562618
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01825561
eigenvalues EBANDS = -2203.42464792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.66161724 eV
energy without entropy = -434.67987286 energy(sigma->0) = -434.66770245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9703
total energy-change (2. order) : 0.5561085E+02 (-0.1096155E+02)
number of electron 674.0000015 magnetization 66.4096210
augmentation part 198.5459639 magnetization 48.5973795
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.278321 electrons x Angstroem
Tr[quadrupol] -14398.411466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002266 eV
added-field ion interaction 5.043062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69473E+01 rms(broyden)= 0.69471E+01
rms(prec ) = 0.72010E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0629
1.0629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.69297560
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -399793.49536359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.16620626
PAW double counting = 52315.50703155 -50607.09064382
entropy T*S EENTRO = 0.00560972
eigenvalues EBANDS = -2804.57753946
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.05076527 eV
energy without entropy = -379.05637498 energy(sigma->0) = -379.05263517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10490
total energy-change (2. order) :-0.2369727E+03 (-0.2580000E+02)
number of electron 674.0000014 magnetization 64.3673710
augmentation part 189.0229402 magnetization 46.7859536
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -4.094083 electrons x Angstroem
Tr[quadrupol] -14414.576050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.490368 eV
added-field ion interaction -86.398264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11544E+02 rms(broyden)= 0.11544E+02
rms(prec ) = 0.14453E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7933
1.3206 0.2660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1266.76354834
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -400544.22274034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.12981207
PAW double counting = 57699.88890984 -56037.36639575
entropy T*S EENTRO = -0.01902322
eigenvalues EBANDS = -2139.93854935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -616.02347993 eV
energy without entropy = -616.00445671 energy(sigma->0) = -616.01713886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10298
total energy-change (2. order) : 0.9411201E+02 (-0.1156072E+02)
number of electron 674.0000016 magnetization 62.5013524
augmentation part 198.2690561 magnetization 48.4635646
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 3.691545 electrons x Angstroem
Tr[quadrupol] -14415.665592
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.398680 eV
added-field ion interaction 132.974546 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91243E+01 rms(broyden)= 0.91235E+01
rms(prec ) = 0.11069E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7332
1.6070 0.4166 0.1760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1486.22804540
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -400146.54776749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.89465333
PAW double counting = 60280.55317850 -58647.23682885
entropy T*S EENTRO = 0.01288828
eigenvalues EBANDS = -2635.55660029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -521.91147264 eV
energy without entropy = -521.92436092 energy(sigma->0) = -521.91576873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10183
total energy-change (2. order) : 0.1312098E+03 (-0.5358129E+01)
number of electron 674.0000015 magnetization 60.1194297
augmentation part 201.7756347 magnetization 46.6220602
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.362078 electrons x Angstroem
Tr[quadrupol] -14400.291279
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003835 eV
added-field ion interaction -11.962253 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41612E+01 rms(broyden)= 0.41600E+01
rms(prec ) = 0.53640E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7692
1.8840 0.6298 0.4245 0.1386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.68609142
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -399794.34103472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.83213924
PAW double counting = 62029.19384554 -60414.18261570
entropy T*S EENTRO = -0.02704086
eigenvalues EBANDS = -2696.60405291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.70170950 eV
energy without entropy = -390.67466864 energy(sigma->0) = -390.69269588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10121
total energy-change (2. order) :-0.1747591E+01 (-0.2861832E+01)
number of electron 674.0000015 magnetization 58.8154641
augmentation part 200.6040784 magnetization 41.7774110
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.515409 electrons x Angstroem
Tr[quadrupol] -14414.584484
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007772 eV
added-field ion interaction 20.103531 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41965E+01 rms(broyden)= 0.41962E+01
rms(prec ) = 0.52835E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7331
2.0388 0.7442 0.3741 0.3741 0.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.74793891
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -400165.61362558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.74517539
PAW double counting = 62378.85235913 -60757.49690845
entropy T*S EENTRO = -0.00444404
eigenvalues EBANDS = -2364.42075411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.44930026 eV
energy without entropy = -392.44485622 energy(sigma->0) = -392.44781891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9901
total energy-change (2. order) : 0.1614254E+02 (-0.9999632E+00)
number of electron 674.0000015 magnetization 57.3086321
augmentation part 200.8887558 magnetization 40.2545441
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.478560 electrons x Angstroem
Tr[quadrupol] -14409.172846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006700 eV
added-field ion interaction -12.954837 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16211E+01 rms(broyden)= 0.16209E+01
rms(prec ) = 0.18133E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6986
2.0286 0.7164 0.7164 0.1334 0.2985 0.2985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.69064260
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -400084.42279186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.70571089
PAW double counting = 62791.53441675 -61173.68394371
entropy T*S EENTRO = -0.00047205
eigenvalues EBANDS = -2392.87128062
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.30675952 eV
energy without entropy = -376.30628747 energy(sigma->0) = -376.30660217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10164
total energy-change (2. order) :-0.2564808E+01 (-0.2229727E+00)
number of electron 674.0000015 magnetization 56.2389532
augmentation part 200.8273745 magnetization 39.3466075
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.234616 electrons x Angstroem
Tr[quadrupol] -14410.036982
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001610 eV
added-field ion interaction 8.451202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16088E+01 rms(broyden)= 0.16087E+01
rms(prec ) = 0.19472E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6800
2.0304 0.7544 0.7544 0.4936 0.2970 0.2970 0.1328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.10177131
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -400093.99799246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.26718506
PAW double counting = 62856.12921603 -61237.38119579
entropy T*S EENTRO = 0.00112092
eigenvalues EBANDS = -2406.73263077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.87156722 eV
energy without entropy = -378.87268814 energy(sigma->0) = -378.87194086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10250
total energy-change (2. order) :-0.1430125E+00 (-0.1370030E+00)
number of electron 674.0000015 magnetization 54.5758160
augmentation part 200.8335593 magnetization 38.5059836
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.213879 electrons x Angstroem
Tr[quadrupol] -14407.698475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001338 eV
added-field ion interaction 5.789807 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12158E+01 rms(broyden)= 0.12158E+01
rms(prec ) = 0.12885E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6799
2.0546 0.8483 0.8483 0.6606 0.3291 0.3291 0.1329 0.2367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.44064857
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -400047.03765104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.06087287
PAW double counting = 62864.70465709 -61245.79427056
entropy T*S EENTRO = -0.00816194
eigenvalues EBANDS = -2451.12163315
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.01457967 eV
energy without entropy = -379.00641774 energy(sigma->0) = -379.01185903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10332
total energy-change (2. order) :-0.2792537E+01 (-0.8369099E-01)
number of electron 674.0000015 magnetization 51.7195935
augmentation part 200.8453396 magnetization 35.8039043
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.275676 electrons x Angstroem
Tr[quadrupol] -14406.208909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002223 eV
added-field ion interaction 7.462684 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10252E+01 rms(broyden)= 0.10252E+01
rms(prec ) = 0.10772E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7116
2.1371 0.9811 0.9811 0.8845 0.4060 0.4060 0.1329 0.2379 0.2379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.11264003
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -400018.87147789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.87506368
PAW double counting = 62902.33395619 -61283.42829934
entropy T*S EENTRO = -0.00090124
eigenvalues EBANDS = -2481.56905624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.80711633 eV
energy without entropy = -381.80621508 energy(sigma->0) = -381.80681591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10318
total energy-change (2. order) :-0.3844800E+01 (-0.5312435E-01)
number of electron 674.0000015 magnetization 49.3190046
augmentation part 200.7703851 magnetization 33.8287352
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.388957 electrons x Angstroem
Tr[quadrupol] -14405.640941
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004426 eV
added-field ion interaction 11.689762 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10100E+01 rms(broyden)= 0.10100E+01
rms(prec ) = 0.11450E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7082
2.0857 1.2491 0.8350 0.8350 0.5685 0.5685 0.1329 0.2990 0.2990 0.2097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.33751620
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -400021.69462608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.36267344
PAW double counting = 63006.18673218 -61387.66161417
entropy T*S EENTRO = -0.01084889
eigenvalues EBANDS = -2483.91270740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.65191624 eV
energy without entropy = -385.64106734 energy(sigma->0) = -385.64829994
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10860
total energy-change (2. order) :-0.2673486E+01 (-0.7395410E-01)
number of electron 674.0000015 magnetization 46.0581307
augmentation part 200.5111081 magnetization 30.8716419
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.429054 electrons x Angstroem
Tr[quadrupol] -14406.041372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005386 eV
added-field ion interaction 12.894831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93442E+00 rms(broyden)= 0.93440E+00
rms(prec ) = 0.10690E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7434
1.9783 1.9783 0.7989 0.7989 0.8621 0.5266 0.1329 0.3198 0.3198 0.2467
0.2152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.54162555
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -400049.80363715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.01571789
PAW double counting = 62970.96301796 -61351.39279667
entropy T*S EENTRO = -0.00504635
eigenvalues EBANDS = -2459.38524196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.32540226 eV
energy without entropy = -388.32035591 energy(sigma->0) = -388.32372014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11707
total energy-change (2. order) :-0.4189103E+01 (-0.1440287E+00)
number of electron 674.0000015 magnetization 43.1392611
augmentation part 200.1972214 magnetization 28.9742286
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.448548 electrons x Angstroem
Tr[quadrupol] -14406.935214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005886 eV
added-field ion interaction 14.819002 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70346E+00 rms(broyden)= 0.70344E+00
rms(prec ) = 0.76621E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7667
2.2014 2.2014 0.8610 0.8610 0.8981 0.5423 0.3868 0.3868 0.1329 0.2595
0.2595 0.2096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.46529531
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -400088.19387964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.53787882
PAW double counting = 62829.71544890 -61208.11669787
entropy T*S EENTRO = -0.00871521
eigenvalues EBANDS = -2426.65479416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.51450537 eV
energy without entropy = -392.50579016 energy(sigma->0) = -392.51160030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11496
total energy-change (2. order) :-0.3682683E+01 (-0.9810557E-01)
number of electron 674.0000015 magnetization 39.2016824
augmentation part 200.0926546 magnetization 26.1292100
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.437333 electrons x Angstroem
Tr[quadrupol] -14407.862875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005595 eV
added-field ion interaction 15.753328 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63803E+00 rms(broyden)= 0.63800E+00
rms(prec ) = 0.65868E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7773
2.4154 2.4154 0.9042 0.9042 0.8785 0.6240 0.4578 0.3751 0.1329 0.3037
0.2524 0.2112 0.2305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.39991241
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -400112.68794506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.95439874
PAW double counting = 62733.80324642 -61111.34098198
entropy T*S EENTRO = -0.01734430
eigenvalues EBANDS = -2405.04943313
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.19718842 eV
energy without entropy = -396.17984412 energy(sigma->0) = -396.19140699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11778
total energy-change (2. order) :-0.3820276E+01 (-0.1170725E+00)
number of electron 674.0000015 magnetization 36.6444723
augmentation part 200.0860630 magnetization 24.8439206
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.392485 electrons x Angstroem
Tr[quadrupol] -14408.983928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004507 eV
added-field ion interaction 16.479899 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65930E+00 rms(broyden)= 0.65929E+00
rms(prec ) = 0.73909E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7945
2.5522 2.5522 0.9781 0.9781 0.7280 0.7280 0.6143 0.5387 0.1329 0.3433
0.2780 0.2780 0.2104 0.2104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.12757163
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -400135.24295850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.34005554
PAW double counting = 62663.69966229 -61041.00201301
entropy T*S EENTRO = -0.01869007
eigenvalues EBANDS = -2384.66205071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.01746437 eV
energy without entropy = -399.99877430 energy(sigma->0) = -400.01123434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11065
total energy-change (2. order) :-0.1631137E+01 (-0.4754601E-01)
number of electron 674.0000015 magnetization 31.1570171
augmentation part 200.0668379 magnetization 20.3807324
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.338420 electrons x Angstroem
Tr[quadrupol] -14409.284453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003351 eV
added-field ion interaction 13.200061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59106E+00 rms(broyden)= 0.59105E+00
rms(prec ) = 0.64844E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8993
4.1536 2.2740 1.2359 1.2359 0.7936 0.7936 0.7547 0.4272 0.4272 0.1329
0.3019 0.3019 0.2449 0.2119 0.1999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.84889009
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -400142.05816919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.18314482
PAW double counting = 62670.87728417 -61048.57741076
entropy T*S EENTRO = -0.01231240
eigenvalues EBANDS = -2374.65098635
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.64860115 eV
energy without entropy = -401.63628875 energy(sigma->0) = -401.64449702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12562
total energy-change (2. order) :-0.3987493E+01 (-0.1721752E+00)
number of electron 674.0000015 magnetization 25.9096841
augmentation part 199.9298319 magnetization 17.4539188
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.247798 electrons x Angstroem
Tr[quadrupol] -14410.129897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001796 eV
added-field ion interaction 8.926037 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54759E+00 rms(broyden)= 0.54757E+00
rms(prec ) = 0.57715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9272
4.9266 2.3439 1.2983 1.2983 0.8143 0.8143 0.7754 0.4586 0.4586 0.1329
0.3135 0.3135 0.2416 0.2416 0.2093 0.1951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.57642083
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -400160.84549059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.24394140
PAW double counting = 62649.57948834 -61027.63242943
entropy T*S EENTRO = -0.02446763
eigenvalues EBANDS = -2352.27451516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.63609377 eV
energy without entropy = -405.61162614 energy(sigma->0) = -405.62793789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12381
total energy-change (2. order) :-0.3448611E+01 (-0.1204119E+00)
number of electron 674.0000015 magnetization 23.4356332
augmentation part 199.8550690 magnetization 17.2831296
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.145012 electrons x Angstroem
Tr[quadrupol] -14410.653092
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000615 eV
added-field ion interaction 4.790886 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56774E+00 rms(broyden)= 0.56773E+00
rms(prec ) = 0.58929E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8760
4.9455 2.3486 1.3016 1.3016 0.8151 0.8151 0.7740 0.4577 0.4577 0.3128
0.3128 0.1329 0.2387 0.2387 0.2089 0.1942 0.0367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.44245035
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -400166.20315797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.54721377
PAW double counting = 62529.29872891 -60906.86465394
entropy T*S EENTRO = -0.02972985
eigenvalues EBANDS = -2344.01651440
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.08470465 eV
energy without entropy = -409.05497480 energy(sigma->0) = -409.07479470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11167
total energy-change (2. order) :-0.1251812E+01 (-0.2712093E-01)
number of electron 674.0000015 magnetization 24.3639767
augmentation part 199.8183051 magnetization 19.4525250
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.108763 electrons x Angstroem
Tr[quadrupol] -14411.017738
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000346 eV
added-field ion interaction 3.593293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58011E+00 rms(broyden)= 0.58010E+00
rms(prec ) = 0.60688E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8905
5.0646 2.2996 1.2862 1.2862 0.7614 0.8198 0.8198 0.8038 0.4770 0.4770
0.1329 0.3218 0.3218 0.2584 0.2584 0.2328 0.2113 0.1969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.24512676
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -400169.10199734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.56450656
PAW double counting = 62470.25748136 -60847.58009008
entropy T*S EENTRO = -0.02486956
eigenvalues EBANDS = -2340.43763241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.33651622 eV
energy without entropy = -410.31164666 energy(sigma->0) = -410.32822637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10305
total energy-change (2. order) : 0.2348659E+00 (-0.3988830E-02)
number of electron 674.0000015 magnetization 27.0299808
augmentation part 199.8361651 magnetization 21.5734175
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.121702 electrons x Angstroem
Tr[quadrupol] -14410.874037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000433 eV
added-field ion interaction 4.020765 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58106E+00 rms(broyden)= 0.58106E+00
rms(prec ) = 0.60763E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9313
5.3055 2.2499 1.8283 1.2957 1.2957 0.8308 0.8308 0.8321 0.4883 0.4883
0.1329 0.3508 0.3508 0.2899 0.2899 0.2441 0.2109 0.1981 0.1816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.67251123
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -400168.51877032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.73817529
PAW double counting = 62487.11003204 -60864.48062806
entropy T*S EENTRO = -0.02810336
eigenvalues EBANDS = -2341.33582561
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.10165034 eV
energy without entropy = -410.07354697 energy(sigma->0) = -410.09228255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11617
total energy-change (2. order) : 0.9610348E+00 (-0.2038232E-01)
number of electron 674.0000015 magnetization 31.3635279
augmentation part 199.8975548 magnetization 24.1367452
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.156523 electrons x Angstroem
Tr[quadrupol] -14410.476362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000717 eV
added-field ion interaction 4.704166 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51256E+00 rms(broyden)= 0.51255E+00
rms(prec ) = 0.53281E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0414
5.8296 3.8129 2.1373 1.3357 1.3357 0.8409 0.8409 0.8013 0.6399 0.5340
0.5340 0.1329 0.3548 0.3058 0.3058 0.2514 0.2514 0.2104 0.1969 0.1754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.35562922
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -400166.26627924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.61163074
PAW double counting = 62522.15877062 -60899.60185072
entropy T*S EENTRO = -0.02965942
eigenvalues EBANDS = -2344.10981519
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.14061550 eV
energy without entropy = -409.11095609 energy(sigma->0) = -409.13072903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12137
total energy-change (2. order) : 0.2128164E+00 (-0.2219663E-01)
number of electron 674.0000015 magnetization 35.9038379
augmentation part 199.9126801 magnetization 26.5937657
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.190009 electrons x Angstroem
Tr[quadrupol] -14410.186235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001056 eV
added-field ion interaction 5.710565 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55506E+00 rms(broyden)= 0.55505E+00
rms(prec ) = 0.57465E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0673
5.5588 5.3305 2.1411 1.3593 1.3593 0.8441 0.8441 0.7490 0.7490 0.5331
0.5331 0.3740 0.3097 0.3097 0.1329 0.2520 0.2520 0.1968 0.2083 0.2083
0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.36168896
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -400166.07882503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.07339490
PAW double counting = 62583.51301816 -60961.32035572
entropy T*S EENTRO = -0.01227074
eigenvalues EBANDS = -2345.20540810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.92779909 eV
energy without entropy = -408.91552835 energy(sigma->0) = -408.92370884
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11480
total energy-change (2. order) : 0.6918556E+00 (-0.1430165E-01)
number of electron 674.0000015 magnetization 25.8575318
augmentation part 199.8996412 magnetization 15.3753594
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.215726 electrons x Angstroem
Tr[quadrupol] -14409.827068
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001361 eV
added-field ion interaction 6.483461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68045E+00 rms(broyden)= 0.68045E+00
rms(prec ) = 0.69411E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9979
7.2829 2.0665 1.4703 1.4703 1.3745 1.3745 0.8323 0.8323 0.8487 0.8487
0.5079 0.5079 0.4115 0.1329 0.3233 0.3233 0.2618 0.2618 0.2419 0.2107
0.1968 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.13427940
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -400163.79306561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.97059715
PAW double counting = 62625.65427448 -61003.56906709
entropy T*S EENTRO = -0.00514549
eigenvalues EBANDS = -2348.36877486
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.23594353 eV
energy without entropy = -408.23079804 energy(sigma->0) = -408.23422837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13989
total energy-change (2. order) :-0.2322308E+01 (-0.1035848E+00)
number of electron 674.0000015 magnetization 21.8727147
augmentation part 199.8837238 magnetization 14.9430419
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.140395 electrons x Angstroem
Tr[quadrupol] -14410.661664
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000577 eV
added-field ion interaction 4.638319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61033E+00 rms(broyden)= 0.61031E+00
rms(prec ) = 0.63062E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0722
8.5795 1.9069 1.9069 2.0555 1.4170 1.4170 0.8288 0.8288 0.9203 0.9203
0.5196 0.4800 0.4800 0.3291 0.3291 0.1329 0.2701 0.2701 0.2439 0.2439
0.2105 0.1968 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.28992163
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -400162.90668036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.56926351
PAW double counting = 62545.23494249 -60923.28216534
entropy T*S EENTRO = -0.03079494
eigenvalues EBANDS = -2347.17369680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.55825135 eV
energy without entropy = -410.52745641 energy(sigma->0) = -410.54798637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12659
total energy-change (2. order) :-0.1315288E+01 (-0.3117756E-01)
number of electron 674.0000015 magnetization 13.2201520
augmentation part 199.8608789 magnetization 8.2140377
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.109100 electrons x Angstroem
Tr[quadrupol] -14410.759266
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000348 eV
added-field ion interaction 3.604433 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66308E+00 rms(broyden)= 0.66307E+00
rms(prec ) = 0.68120E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1794
11.0684 2.2059 2.2059 2.0815 1.4213 1.4213 1.0229 1.0229 0.8256 0.8256
0.5510 0.4929 0.4929 0.1329 0.3423 0.3423 0.2926 0.2926 0.2498 0.2498
0.2105 0.1968 0.1729 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.25626413
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -400153.28984544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.26846511
PAW double counting = 62510.32349506 -60888.49440964
entropy T*S EENTRO = -0.02617663
eigenvalues EBANDS = -2355.65229090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.87353984 eV
energy without entropy = -411.84736321 energy(sigma->0) = -411.86481429
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13624
total energy-change (2. order) :-0.1220560E+01 (-0.5812468E-01)
number of electron 674.0000015 magnetization 4.5401037
augmentation part 199.8956818 magnetization 2.3719508
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.076767 electrons x Angstroem
Tr[quadrupol] -14410.887760
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000172 eV
added-field ion interaction 2.536217 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53393E+00 rms(broyden)= 0.53392E+00
rms(prec ) = 0.55238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3333
15.6663 2.1830 2.1830 2.1059 1.3366 1.3366 1.0840 1.0840 0.8213 0.8213
0.5713 0.5713 0.4812 0.4363 0.1329 0.3668 0.3153 0.3153 0.2607 0.2607
0.2426 0.2106 0.1968 0.1722 0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.18822391
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -400127.93757820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.86944852
PAW double counting = 62426.37116432 -60804.60846744
entropy T*S EENTRO = 0.01048977
eigenvalues EBANDS = -2379.72833965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.09410029 eV
energy without entropy = -413.10459006 energy(sigma->0) = -413.09759688
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13122
total energy-change (2. order) :-0.1123547E+01 (-0.3806383E-01)
number of electron 674.0000015 magnetization 3.0287947
augmentation part 199.9905678 magnetization 2.2329481
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.055329 electrons x Angstroem
Tr[quadrupol] -14410.935158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000090 eV
added-field ion interaction 1.827959 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36679E+00 rms(broyden)= 0.36678E+00
rms(prec ) = 0.40390E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3130
16.3654 2.1468 2.1468 2.0840 1.3428 1.3428 1.0469 1.0469 0.8244 0.8244
0.5908 0.5908 0.4990 0.3669 0.3669 0.1329 0.2909 0.2909 0.2925 0.2925
0.2492 0.2492 0.2105 0.1968 0.1739 0.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.48004876
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -400102.83449726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.56697001
PAW double counting = 62355.88896483 -60734.26645169
entropy T*S EENTRO = 0.00957008
eigenvalues EBANDS = -2403.80321088
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.21764766 eV
energy without entropy = -414.22721774 energy(sigma->0) = -414.22083768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10514
total energy-change (2. order) :-0.3579349E-01 (-0.3050802E-02)
number of electron 674.0000015 magnetization 3.7180792
augmentation part 200.0160620 magnetization 3.3039901
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.043131 electrons x Angstroem
Tr[quadrupol] -14410.838357
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000054 eV
added-field ion interaction 1.424954 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33491E+00 rms(broyden)= 0.33490E+00
rms(prec ) = 0.36536E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3023
16.2020 2.2409 2.2409 1.9998 1.4387 1.4387 0.9448 0.9448 0.8477 0.8477
0.7447 0.7447 0.5159 0.5159 0.5308 0.1329 0.3513 0.3513 0.3190 0.2922
0.2600 0.2600 0.2439 0.2106 0.1968 0.1724 0.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.07707983
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -400094.98257448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.48398742
PAW double counting = 62351.80919697 -60730.28980428
entropy T*S EENTRO = 0.00880764
eigenvalues EBANDS = -2411.10109272
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.25344115 eV
energy without entropy = -414.26224878 energy(sigma->0) = -414.25637703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10444
total energy-change (2. order) :-0.2829973E+00 (-0.1914147E-02)
number of electron 674.0000015 magnetization 3.7726568
augmentation part 200.0265121 magnetization 3.2860812
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.048678 electrons x Angstroem
Tr[quadrupol] -14410.576524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000069 eV
added-field ion interaction 1.608223 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29028E+00 rms(broyden)= 0.29028E+00
rms(prec ) = 0.32107E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3359
17.2807 2.3134 2.3134 1.7090 1.7090 1.6958 1.0158 1.0158 0.8805 0.8805
0.8353 0.8353 0.5551 0.5551 0.4967 0.4372 0.1329 0.3337 0.3263 0.3263
0.2658 0.2604 0.2436 0.2106 0.2329 0.1968 0.1741 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.26033366
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -400086.24751835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.15713573
PAW double counting = 62385.66369007 -60764.41142782
entropy T*S EENTRO = 0.00660411
eigenvalues EBANDS = -2419.70621431
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.53643843 eV
energy without entropy = -414.54304254 energy(sigma->0) = -414.53863980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11179
total energy-change (2. order) :-0.5358693E+00 (-0.3272003E-02)
number of electron 674.0000015 magnetization 2.5194566
augmentation part 200.0574099 magnetization 2.0806529
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.075672 electrons x Angstroem
Tr[quadrupol] -14410.031600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000168 eV
added-field ion interaction 2.500037 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25684E+00 rms(broyden)= 0.25683E+00
rms(prec ) = 0.29316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3718
19.0183 2.1303 2.1303 2.0292 2.0292 1.4079 1.2180 1.2180 0.8698 0.8698
0.7581 0.7581 0.6395 0.6395 0.4746 0.4746 0.1329 0.3535 0.3293 0.3293
0.2682 0.2682 0.2542 0.2450 0.2106 0.1968 0.1720 0.1744 0.1814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.15204952
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -400064.09660170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.45078552
PAW double counting = 62432.70427683 -60811.94657732
entropy T*S EENTRO = 0.00590941
eigenvalues EBANDS = -2442.08310851
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.07230777 eV
energy without entropy = -415.07821718 energy(sigma->0) = -415.07427757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10916
total energy-change (2. order) :-0.3145266E+00 (-0.2514531E-02)
number of electron 674.0000015 magnetization 1.6067027
augmentation part 200.0942501 magnetization 1.4303940
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.098006 electrons x Angstroem
Tr[quadrupol] -14409.707825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000281 eV
added-field ion interaction 5.869597 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18677E+00 rms(broyden)= 0.18677E+00
rms(prec ) = 0.22163E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4172
20.8764 2.1958 2.1958 1.8969 1.8969 1.4367 1.4367 1.3454 0.8817 0.8817
0.7858 0.7858 0.7089 0.7089 0.4767 0.4634 0.4634 0.1329 0.3365 0.3365
0.3197 0.2728 0.2588 0.2554 0.2446 0.2106 0.1968 0.1748 0.1725 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.52149577
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -400039.72074151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.92111843
PAW double counting = 62449.00057294 -60828.57661429
entropy T*S EENTRO = 0.00509481
eigenvalues EBANDS = -2469.27871901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.38683438 eV
energy without entropy = -415.39192919 energy(sigma->0) = -415.38853265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10747
total energy-change (2. order) :-0.3204871E+00 (-0.1782490E-02)
number of electron 674.0000015 magnetization 1.5266905
augmentation part 200.1278826 magnetization 1.5140005
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.129538 electrons x Angstroem
Tr[quadrupol] -14408.967148
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000491 eV
added-field ion interaction 6.212117 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15009E+00 rms(broyden)= 0.15009E+00
rms(prec ) = 0.17516E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4314
21.8459 2.2627 2.2627 1.8280 1.8280 1.5923 1.5923 1.3600 0.8935 0.8935
0.7993 0.7993 0.7555 0.7555 0.5311 0.4937 0.4937 0.1329 0.3589 0.3288
0.3288 0.2990 0.2693 0.2581 0.2461 0.2445 0.2106 0.1968 0.1744 0.1726
0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.86380573
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -400016.99638897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.45241244
PAW double counting = 62451.41980611 -60831.14578523
entropy T*S EENTRO = 0.00447248
eigenvalues EBANDS = -2492.04660252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70732148 eV
energy without entropy = -415.71179396 energy(sigma->0) = -415.70881231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10947
total energy-change (2. order) :-0.3354143E+00 (-0.1518479E-02)
number of electron 674.0000015 magnetization 1.7097440
augmentation part 200.1487579 magnetization 1.7097022
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.172027 electrons x Angstroem
Tr[quadrupol] -14408.431288
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000866 eV
added-field ion interaction 10.816015 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11694E+00 rms(broyden)= 0.11694E+00
rms(prec ) = 0.13786E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4161
21.9453 2.2879 2.2879 1.8222 1.8222 1.5946 1.5946 1.5385 0.8997 0.8997
0.8116 0.8116 0.7799 0.7799 0.5598 0.5598 0.5001 0.4649 0.1329 0.3352
0.3352 0.3312 0.2831 0.2718 0.2555 0.2470 0.2423 0.2106 0.1968 0.1744
0.1726 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.46732894
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -399993.91793678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.02547421
PAW double counting = 62464.73599856 -60844.56971733
entropy T*S EENTRO = 0.00377252
eigenvalues EBANDS = -2519.52861434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04273574 eV
energy without entropy = -416.04650827 energy(sigma->0) = -416.04399325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10971
total energy-change (2. order) :-0.1965672E+00 (-0.1144607E-02)
number of electron 674.0000015 magnetization 1.7643860
augmentation part 200.1537092 magnetization 1.7101516
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.213620 electrons x Angstroem
Tr[quadrupol] -14407.518008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001335 eV
added-field ion interaction 8.969601 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97102E-01 rms(broyden)= 0.97100E-01
rms(prec ) = 0.11362E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4115
21.9773 2.5170 2.5170 2.1695 1.8351 1.8351 1.1914 1.1914 1.0331 1.0331
0.8649 0.8649 0.8450 0.8450 0.6086 0.6086 0.4915 0.4915 0.1329 0.3612
0.3334 0.3334 0.3027 0.2769 0.2592 0.2592 0.2442 0.2106 0.2372 0.1968
0.1744 0.1726 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.62044529
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -399973.84356719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.78025638
PAW double counting = 62479.82469833 -60859.71628817
entropy T*S EENTRO = 0.00268220
eigenvalues EBANDS = -2537.64848822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23930291 eV
energy without entropy = -416.24198511 energy(sigma->0) = -416.24019697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11592
total energy-change (2. order) :-0.1350843E+00 (-0.1369483E-02)
number of electron 674.0000015 magnetization 1.8122215
augmentation part 200.1631591 magnetization 1.7187049
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.266538 electrons x Angstroem
Tr[quadrupol] -14406.718001
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002078 eV
added-field ion interaction 12.782064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95503E-01 rms(broyden)= 0.95501E-01
rms(prec ) = 0.10661E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4105
21.9927 3.2199 2.4514 2.4514 1.8437 1.8437 1.2332 1.1687 1.1687 1.0377
0.8677 0.8677 0.8193 0.8193 0.6540 0.5474 0.4937 0.4937 0.4515 0.1329
0.3367 0.3367 0.3178 0.2886 0.2627 0.2627 0.2455 0.2420 0.2106 0.1968
0.1726 0.1743 0.1872 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.43216587
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -399948.02010529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.58362441
PAW double counting = 62494.99292844 -60874.94436509
entropy T*S EENTRO = 0.00264640
eigenvalues EBANDS = -2567.16224042
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37438719 eV
energy without entropy = -416.37703359 energy(sigma->0) = -416.37526932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11744
total energy-change (2. order) : 0.1757063E-01 (-0.1374726E-02)
number of electron 674.0000015 magnetization 1.4882927
augmentation part 200.1738229 magnetization 1.3468103
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.322600 electrons x Angstroem
Tr[quadrupol] -14405.782482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003045 eV
added-field ion interaction 15.470605 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82440E-01 rms(broyden)= 0.82437E-01
rms(prec ) = 0.87022E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4258
22.3000 4.1406 2.4344 2.4344 1.8636 1.8636 1.2380 1.2380 1.2264 1.0571
0.8678 0.8678 0.8015 0.8015 0.6807 0.6237 0.6237 0.4938 0.4938 0.1329
0.3542 0.3337 0.3337 0.3215 0.2738 0.2711 0.2544 0.2467 0.2413 0.2106
0.1968 0.1744 0.1726 0.1653 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.11974016
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -399920.05142498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.53558820
PAW double counting = 62505.52018555 -60885.49363145
entropy T*S EENTRO = 0.00176078
eigenvalues EBANDS = -2597.72999329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35681655 eV
energy without entropy = -416.35857734 energy(sigma->0) = -416.35740348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11566
total energy-change (2. order) :-0.5477574E-01 (-0.1178516E-02)
number of electron 674.0000015 magnetization 0.9347597
augmentation part 200.1896056 magnetization 0.8058128
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.355943 electrons x Angstroem
Tr[quadrupol] -14404.903944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003707 eV
added-field ion interaction 17.069600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69813E-01 rms(broyden)= 0.69811E-01
rms(prec ) = 0.72005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4399
22.5784 4.6897 2.5561 2.5561 1.8766 1.8766 1.2562 1.2562 1.2507 1.2507
0.8467 0.8467 0.7979 0.7979 0.8389 0.6519 0.6519 0.4907 0.4907 0.4445
0.1329 0.3350 0.3350 0.3429 0.3133 0.2748 0.2670 0.2561 0.2459 0.2409
0.2106 0.1968 0.1744 0.1726 0.1652 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.71807311
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -399894.06442863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.42507440
PAW double counting = 62497.82963757 -60877.72040591
entropy T*S EENTRO = 0.00153210
eigenvalues EBANDS = -2625.34203341
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41159230 eV
energy without entropy = -416.41312440 energy(sigma->0) = -416.41210300
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11526
total energy-change (2. order) :-0.1857604E+00 (-0.1115673E-02)
number of electron 674.0000015 magnetization 0.6605447
augmentation part 200.1990926 magnetization 0.5857165
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.362336 electrons x Angstroem
Tr[quadrupol] -14404.173659
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003841 eV
added-field ion interaction 16.295064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57674E-01 rms(broyden)= 0.57673E-01
rms(prec ) = 0.66683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4577
22.7148 5.5259 2.6389 2.6389 1.8808 1.8808 1.6411 1.2475 1.2475 1.2360
0.9313 0.8460 0.8460 0.8044 0.8044 0.6467 0.6467 0.5713 0.4942 0.4942
0.3887 0.1329 0.3382 0.3382 0.3202 0.3064 0.2725 0.2708 0.2551 0.2462
0.2405 0.2106 0.1968 0.1744 0.1726 0.1651 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.94340310
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -399874.63029064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.20568504
PAW double counting = 62483.13558012 -60862.88437268
entropy T*S EENTRO = 0.00226594
eigenvalues EBANDS = -2644.11058211
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59735274 eV
energy without entropy = -416.59961868 energy(sigma->0) = -416.59810805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11073
total energy-change (2. order) :-0.9406498E-01 (-0.5579017E-03)
number of electron 674.0000015 magnetization 0.6150826
augmentation part 200.1930653 magnetization 0.5479549
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.357170 electrons x Angstroem
Tr[quadrupol] -14403.810440
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003732 eV
added-field ion interaction 14.997085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43712E-01 rms(broyden)= 0.43711E-01
rms(prec ) = 0.49584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4698
22.6907 6.5581 2.5556 2.5556 2.1057 1.8791 1.8791 1.2258 1.2258 1.1319
1.1319 0.8565 0.8565 0.7958 0.7958 0.7040 0.7040 0.5836 0.5050 0.5050
0.4766 0.1329 0.3435 0.3435 0.3272 0.3272 0.2896 0.2743 0.2638 0.2560
0.2460 0.2407 0.2106 0.1968 0.1744 0.1726 0.1651 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.64553305
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -399866.64427976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.10143163
PAW double counting = 62484.18353401 -60863.89262674
entropy T*S EENTRO = 0.00235302
eigenvalues EBANDS = -2650.82832140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69141772 eV
energy without entropy = -416.69377074 energy(sigma->0) = -416.69220206
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11241
total energy-change (2. order) :-0.7334870E-01 (-0.4269306E-03)
number of electron 674.0000015 magnetization 0.5324068
augmentation part 200.1832230 magnetization 0.4403441
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.344468 electrons x Angstroem
Tr[quadrupol] -14403.598202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003471 eV
added-field ion interaction 13.435962 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38476E-01 rms(broyden)= 0.38476E-01
rms(prec ) = 0.43753E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4795
22.7097 7.2602 2.6210 2.6210 2.4215 1.8786 1.8786 1.2305 1.2305 1.2189
1.2189 0.8559 0.8559 0.7962 0.7962 0.7251 0.7251 0.5977 0.5977 0.4945
0.4945 0.1329 0.3925 0.3374 0.3341 0.3341 0.3139 0.2106 0.2726 0.2707
0.2565 0.2565 0.2456 0.2404 0.1968 0.1744 0.1726 0.1651 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.08467074
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -399863.17164704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.02946430
PAW double counting = 62492.29347925 -60872.02777410
entropy T*S EENTRO = 0.00243583
eigenvalues EBANDS = -2652.71635388
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76476642 eV
energy without entropy = -416.76720225 energy(sigma->0) = -416.76557836
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11304
total energy-change (2. order) :-0.6627771E-01 (-0.3360777E-03)
number of electron 674.0000015 magnetization 0.3373274
augmentation part 200.1783070 magnetization 0.2457101
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.320295 electrons x Angstroem
Tr[quadrupol] -14403.609044
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003001 eV
added-field ion interaction 12.493118 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30161E-01 rms(broyden)= 0.30160E-01
rms(prec ) = 0.36843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5088
22.8744 8.2116 2.7933 2.7476 2.7476 1.8824 1.8824 1.2698 1.2698 1.2662
1.2662 0.8539 0.8539 0.8030 0.8030 0.7441 0.7441 0.7353 0.6542 0.5300
0.4925 0.4925 0.1329 0.3694 0.3348 0.3348 0.3334 0.3091 0.2106 0.1968
0.2747 0.2681 0.2552 0.2403 0.2490 0.2450 0.1744 0.1726 0.1651 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.14229649
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -399864.18665192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96863811
PAW double counting = 62495.27687428 -60875.04661473
entropy T*S EENTRO = 0.00238310
eigenvalues EBANDS = -2650.72892794
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83104413 eV
energy without entropy = -416.83342723 energy(sigma->0) = -416.83183850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11435
total energy-change (2. order) :-0.5285449E-01 (-0.2988403E-03)
number of electron 674.0000015 magnetization 0.2470590
augmentation part 200.1789975 magnetization 0.1908089
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.295341 electrons x Angstroem
Tr[quadrupol] -14403.708386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002552 eV
added-field ion interaction 11.519770 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19476E-01 rms(broyden)= 0.19475E-01
rms(prec ) = 0.22605E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5225
22.8669 9.2902 3.0785 2.7358 2.7358 1.8846 1.8846 1.2864 1.2864 1.3146
1.3146 0.8587 0.8587 0.8015 0.8015 0.8841 0.7651 0.7651 0.6457 0.5855
0.4937 0.4937 0.3984 0.1329 0.3481 0.3354 0.3354 0.3205 0.3019 0.1968
0.2106 0.2739 0.2678 0.2556 0.2401 0.2471 0.2448 0.1744 0.1726 0.1651
0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.16939774
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -399867.00372637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.91910014
PAW double counting = 62492.18469808 -60871.97141808
entropy T*S EENTRO = 0.00256616
eigenvalues EBANDS = -2646.92547477
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88389862 eV
energy without entropy = -416.88646479 energy(sigma->0) = -416.88475401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11137
total energy-change (2. order) :-0.4768744E-01 (-0.1745175E-03)
number of electron 674.0000015 magnetization 0.1850532
augmentation part 200.1786491 magnetization 0.1444815
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.278360 electrons x Angstroem
Tr[quadrupol] -14403.744817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002267 eV
added-field ion interaction 10.857441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14358E-01 rms(broyden)= 0.14358E-01
rms(prec ) = 0.16825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5415
22.8095 10.5012 2.8963 2.8963 2.8978 1.8836 1.8836 1.6690 1.2730 1.2730
1.1523 1.1523 0.8572 0.8572 0.9013 0.8014 0.8014 0.6952 0.6952 0.5882
0.5347 0.4961 0.4961 0.1329 0.3792 0.3358 0.3358 0.3328 0.3145 0.2106
0.1968 0.2846 0.2755 0.2667 0.2558 0.2400 0.2465 0.2440 0.1744 0.1726
0.1651 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.50735380
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -399868.26164024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.87694442
PAW double counting = 62491.68748617 -60871.49114567
entropy T*S EENTRO = 0.00254463
eigenvalues EBANDS = -2644.99408765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93158606 eV
energy without entropy = -416.93413069 energy(sigma->0) = -416.93243427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11194
total energy-change (2. order) :-0.5510455E-01 (-0.1152953E-03)
number of electron 674.0000015 magnetization 0.0988801
augmentation part 200.1761826 magnetization 0.0679480
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.267299 electrons x Angstroem
Tr[quadrupol] -14403.732324
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002090 eV
added-field ion interaction 10.426018 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18472E-01 rms(broyden)= 0.18471E-01
rms(prec ) = 0.24071E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5471
22.8793 11.1697 3.0523 3.0523 2.7183 1.8826 1.8826 1.9684 1.2638 1.2638
1.2065 1.2065 0.8545 0.8545 0.8024 0.8024 0.8627 0.7392 0.7392 0.6006
0.6006 0.4931 0.4931 0.4240 0.1329 0.3725 0.3347 0.3347 0.3338 0.3100
0.1968 0.2106 0.2810 0.2719 0.2680 0.2552 0.2468 0.2400 0.2431 0.1744
0.1726 0.1651 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.07610782
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -399868.36452539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.83035043
PAW double counting = 62491.62763966 -60871.43005046
entropy T*S EENTRO = 0.00238798
eigenvalues EBANDS = -2644.46955912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98669060 eV
energy without entropy = -416.98907859 energy(sigma->0) = -416.98748660
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11040
total energy-change (2. order) :-0.4105575E-01 (-0.5935295E-04)
number of electron 674.0000015 magnetization 0.0012733
augmentation part 200.1747421 magnetization -0.0138457
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.254925 electrons x Angstroem
Tr[quadrupol] -14403.795903
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001901 eV
added-field ion interaction 9.943366 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12541E-01 rms(broyden)= 0.12541E-01
rms(prec ) = 0.16226E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5516
23.0310 11.5593 3.0483 3.0483 2.6068 2.6068 1.8823 1.8823 1.2685 1.2685
1.2132 1.0805 1.0805 0.8550 0.8550 0.8020 0.8020 0.8076 0.6957 0.6957
0.5915 0.5540 0.4926 0.4926 0.1329 0.3828 0.3441 0.3354 0.3354 0.3245
0.3081 0.2106 0.1968 0.2765 0.2703 0.2675 0.2553 0.2467 0.2400 0.2433
0.1744 0.1726 0.1651 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.59364462
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -399870.36070026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79802668
PAW double counting = 62489.67183955 -60869.46490087
entropy T*S EENTRO = 0.00241197
eigenvalues EBANDS = -2642.00902652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02774635 eV
energy without entropy = -417.03015832 energy(sigma->0) = -417.02855034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10957
total energy-change (2. order) :-0.2251344E-01 (-0.3365805E-04)
number of electron 674.0000015 magnetization -0.0434737
augmentation part 200.1741164 magnetization -0.0403585
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.243909 electrons x Angstroem
Tr[quadrupol] -14403.876497
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001740 eV
added-field ion interaction 9.513662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55968E-02 rms(broyden)= 0.55961E-02
rms(prec ) = 0.63260E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5741
23.2496 11.3776 3.0073 2.6101 2.6101 1.8161 1.8161 1.3850 1.3850 1.1308
1.1308 0.7586 0.7586 0.8203 0.8203 0.6822 0.5969 0.5969 0.6095 0.6095
0.4313 0.1317 0.3871 0.3541 0.3541 0.1652 0.1670 0.1726 0.1742 0.1970
0.3154 0.3107 0.2146 0.2971 0.2713 0.2661 0.2552 0.2395 0.2432 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.16410149
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -399872.72233701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78366653
PAW double counting = 62486.57512283 -60866.35081100
entropy T*S EENTRO = 0.00254174
eigenvalues EBANDS = -2639.24350285
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05025979 eV
energy without entropy = -417.05280153 energy(sigma->0) = -417.05110704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9357
total energy-change (2. order) :-0.9050061E-02 (-0.1045229E-04)
number of electron 674.0000015 magnetization -0.0367336
augmentation part 200.1740067 magnetization -0.0252328
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.238246 electrons x Angstroem
Tr[quadrupol] -14403.917628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001661 eV
added-field ion interaction 9.292771 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49035E-02 rms(broyden)= 0.49032E-02
rms(prec ) = 0.52265E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5618
23.1973 11.5417 3.4254 2.5626 2.5626 1.8241 1.8241 1.3615 1.3615 1.1452
1.1452 0.8966 0.8966 0.7561 0.7561 0.7194 0.6313 0.6313 0.5897 0.5897
0.4116 0.4116 0.4086 0.1339 0.3759 0.3513 0.3208 0.1652 0.1671 0.1743
0.1726 0.1970 0.3064 0.2148 0.2870 0.2720 0.2395 0.2433 0.2472 0.2595
0.2554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.94329017
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -399873.99954019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78029901
PAW double counting = 62483.94841293 -60863.70372567
entropy T*S EENTRO = 0.00260143
eigenvalues EBANDS = -2637.77160600
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05930985 eV
energy without entropy = -417.06191128 energy(sigma->0) = -417.06017699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8026
total energy-change (2. order) :-0.2587547E-02 (-0.4112994E-05)
number of electron 674.0000015 magnetization -0.0312301
augmentation part 200.1736327 magnetization -0.0200767
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.235689 electrons x Angstroem
Tr[quadrupol] -14403.974391
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001625 eV
added-field ion interaction 9.896270 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42014E-02 rms(broyden)= 0.42012E-02
rms(prec ) = 0.51614E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5637
23.2154 11.8110 3.7864 2.5580 2.5580 1.8165 1.8165 1.3376 1.3376 1.2439
1.2439 1.1437 0.7603 0.7603 0.8353 0.8353 0.5963 0.5963 0.6432 0.6317
0.6317 0.4495 0.1229 0.3955 0.3625 0.3625 0.3310 0.3135 0.3069 0.1652
0.1671 0.1743 0.1726 0.1970 0.2145 0.2780 0.2696 0.2555 0.2489 0.2466
0.2428 0.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.54682458
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -399874.79899566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78082135
PAW double counting = 62484.20910355 -60863.96451211
entropy T*S EENTRO = 0.00258990
eigenvalues EBANDS = -2637.57868748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06189740 eV
energy without entropy = -417.06448730 energy(sigma->0) = -417.06276070
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8047
total energy-change (2. order) :-0.3494291E-02 (-0.4851056E-05)
number of electron 674.0000015 magnetization -0.0332049
augmentation part 200.1736650 magnetization -0.0222066
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.232410 electrons x Angstroem
Tr[quadrupol] -14403.996220
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001580 eV
added-field ion interaction 9.758567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30886E-02 rms(broyden)= 0.30884E-02
rms(prec ) = 0.39737E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5606
23.2481 11.9507 3.9898 2.7345 2.4027 1.8031 1.8031 1.8135 1.3554 1.3554
1.0848 1.0848 0.8949 0.8949 0.7642 0.7642 0.7050 0.6464 0.6464 0.5926
0.5926 0.4919 0.4514 0.1201 0.3971 0.3585 0.3585 0.1652 0.1671 0.1726
0.1743 0.1970 0.3227 0.3123 0.3042 0.2147 0.2748 0.2698 0.2555 0.2392
0.2414 0.2443 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.40916680
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -399875.62364765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.77959260
PAW double counting = 62484.53732535 -60864.29269248
entropy T*S EENTRO = 0.00259085
eigenvalues EBANDS = -2636.61868564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06539169 eV
energy without entropy = -417.06798254 energy(sigma->0) = -417.06625531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7496
total energy-change (2. order) :-0.1738541E-02 (-0.2598512E-05)
number of electron 674.0000015 magnetization -0.0245816
augmentation part 200.1738359 magnetization -0.0136937
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.231223 electrons x Angstroem
Tr[quadrupol] -14404.004452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001564 eV
added-field ion interaction 9.708756 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17595E-02 rms(broyden)= 0.17592E-02
rms(prec ) = 0.18206E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5571
23.2360 12.0064 4.2583 2.6992 2.4242 1.8231 1.8231 2.0202 1.3877 1.3877
1.2110 1.2110 0.8787 0.8787 0.7588 0.7588 0.8666 0.5971 0.5971 0.6402
0.6402 0.5977 0.4512 0.1233 0.4022 0.3661 0.3521 0.1652 0.1671 0.1743
0.1726 0.1970 0.3241 0.3241 0.3083 0.2959 0.2148 0.2749 0.2687 0.2554
0.2393 0.2413 0.2475 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.35937141
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -399875.95985460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.77856689
PAW double counting = 62484.65211695 -60864.40699850
entropy T*S EENTRO = 0.00261115
eigenvalues EBANDS = -2636.23390200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06713023 eV
energy without entropy = -417.06974138 energy(sigma->0) = -417.06800061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7039
total energy-change (2. order) :-0.1002905E-02 (-0.1761040E-05)
number of electron 674.0000015 magnetization -0.0181726
augmentation part 200.1735831 magnetization -0.0102099
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.230376 electrons x Angstroem
Tr[quadrupol] -14404.009509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001553 eV
added-field ion interaction 9.673163 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12112E-02 rms(broyden)= 0.12110E-02
rms(prec ) = 0.12539E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5270
21.0491 11.6561 3.3332 2.3052 2.1118 2.1118 1.6388 1.6388 1.1741 1.1741
1.1851 0.8688 0.8688 0.8880 0.7449 0.7449 0.6121 0.6121 0.5769 0.5769
0.4277 0.1279 0.3823 0.3550 0.3516 0.1970 0.1652 0.1669 0.1722 0.1737
0.3177 0.3004 0.3004 0.2743 0.2694 0.2586 0.2363 0.2470 0.2440 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.32379004
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -399876.33853793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.77934167
PAW double counting = 62484.88984522 -60864.64430896
entropy T*S EENTRO = 0.00261671
eigenvalues EBANDS = -2635.82183837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06813313 eV
energy without entropy = -417.07074985 energy(sigma->0) = -417.06900537
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6021
total energy-change (2. order) :-0.1235441E-03 (-0.4779556E-06)
number of electron 674.0000015 magnetization -0.0099599
augmentation part 200.1733875 magnetization -0.0037194
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.229898 electrons x Angstroem
Tr[quadrupol] -14404.082302
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001546 eV
added-field ion interaction 11.024961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91282E-03 rms(broyden)= 0.91252E-03
rms(prec ) = 0.97748E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5245
21.0469 11.7270 3.4645 2.3014 2.3014 2.1601 1.7254 1.7254 1.2337 1.2337
1.1858 0.8743 0.8743 0.9250 0.9250 0.7388 0.6334 0.6334 0.6064 0.6064
0.4272 0.4090 0.1252 0.3765 0.3542 0.1970 0.1652 0.1669 0.1722 0.1737
0.3281 0.3157 0.3007 0.3000 0.2743 0.2695 0.2571 0.2363 0.2472 0.2440
0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.67559418
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -399876.55871541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78013370
PAW double counting = 62485.08120970 -60864.83680228
entropy T*S EENTRO = 0.00260737
eigenvalues EBANDS = -2636.95324243
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06825668 eV
energy without entropy = -417.07086405 energy(sigma->0) = -417.06912580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5543
total energy-change (2. order) :-0.1422709E-03 (-0.5741534E-06)
number of electron 674.0000015 magnetization -0.0075615
augmentation part 200.1733583 magnetization -0.0038283
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.229747 electrons x Angstroem
Tr[quadrupol] -14404.183973
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001544 eV
added-field ion interaction 13.074168 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56308E-03 rms(broyden)= 0.56261E-03
rms(prec ) = 0.60759E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5273
21.2543 11.7847 3.5674 2.4324 2.4324 2.1536 1.7032 1.7032 1.4397 1.4397
1.1916 0.8692 0.8692 0.9576 0.9576 0.7609 0.6416 0.6416 0.6554 0.6007
0.5322 0.4453 0.1253 0.3777 0.3777 0.3521 0.1969 0.1652 0.1669 0.1722
0.1737 0.3235 0.3125 0.3007 0.2972 0.2742 0.2696 0.2570 0.2363 0.2473
0.2440 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.72480393
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -399876.65917382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78055003
PAW double counting = 62485.17464751 -60864.93109347
entropy T*S EENTRO = 0.00260666
eigenvalues EBANDS = -2638.90169827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06839895 eV
energy without entropy = -417.07100561 energy(sigma->0) = -417.06926783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4775
total energy-change (2. order) :-0.9124010E-04 (-0.2653298E-06)
number of electron 674.0000015 magnetization -0.0053886
augmentation part 200.1733964 magnetization -0.0024519
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.229925 electrons x Angstroem
Tr[quadrupol] -14404.215764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001547 eV
added-field ion interaction 13.770288 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48765E-03 rms(broyden)= 0.48711E-03
rms(prec ) = 0.54314E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5188
21.3068 11.8231 3.5805 2.6505 2.6505 2.1493 1.6440 1.6440 1.6613 1.4205
1.1693 1.0253 1.0253 0.8537 0.8537 0.7829 0.6610 0.6610 0.6611 0.5845
0.5845 0.1198 0.4138 0.4138 0.3780 0.3659 0.3511 0.1971 0.1651 0.1669
0.1738 0.1723 0.3205 0.3128 0.3007 0.2964 0.2733 0.2684 0.2568 0.2364
0.2468 0.2435 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.42092146
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -399876.67680498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78057374
PAW double counting = 62485.16266136 -60864.91946139
entropy T*S EENTRO = 0.00260701
eigenvalues EBANDS = -2639.57994587
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06849019 eV
energy without entropy = -417.07109720 energy(sigma->0) = -417.06935919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4131
total energy-change (2. order) :-0.4604673E-04 (-0.1650444E-06)
number of electron 674.0000015 magnetization -0.0052764
augmentation part 200.1734104 magnetization -0.0030950
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.230125 electrons x Angstroem
Tr[quadrupol] -14404.246925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001549 eV
added-field ion interaction 14.468900 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42250E-03 rms(broyden)= 0.42189E-03
rms(prec ) = 0.49744E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5103
21.3065 11.8094 3.6599 2.7568 2.7568 2.1848 1.6151 1.6151 1.8296 1.4739
1.1511 1.0643 1.0643 0.8580 0.8580 0.8192 0.6714 0.6683 0.6683 0.5876
0.5876 0.5927 0.4534 0.1223 0.3799 0.3799 0.3521 0.1970 0.1652 0.1669
0.1738 0.1722 0.3285 0.3135 0.3028 0.3001 0.2351 0.2412 0.2438 0.2470
0.2572 0.2811 0.2677 0.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.11953010
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -399876.67830803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78062158
PAW double counting = 62485.15695244 -60864.91400112
entropy T*S EENTRO = 0.00260783
eigenvalues EBANDS = -2640.27689752
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06853624 eV
energy without entropy = -417.07114406 energy(sigma->0) = -417.06940551
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3477
total energy-change (2. order) :-0.4360577E-04 (-0.8061840E-07)
number of electron 674.0000015 magnetization -0.0061057
augmentation part 200.1734200 magnetization -0.0040875
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.230238 electrons x Angstroem
Tr[quadrupol] -14404.278476
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001551 eV
added-field ion interaction 15.162928 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35445E-03 rms(broyden)= 0.35374E-03
rms(prec ) = 0.38146E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2737
11.9921 9.6778 2.8048 2.5956 2.5956 2.1101 1.4288 1.4288 1.7439 1.5666
0.8627 0.8627 0.9786 0.9074 0.9074 0.7414 0.6536 0.6536 0.5544 0.5544
0.1283 0.4112 0.3929 0.1736 0.1722 0.1651 0.1667 0.3648 0.3499 0.3214
0.3105 0.3105 0.2966 0.2741 0.2669 0.2356 0.2402 0.2431 0.2468 0.2570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.81355732
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -399876.66764111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78057842
PAW double counting = 62485.12927527 -60864.88643262
entropy T*S EENTRO = 0.00260744
eigenvalues EBANDS = -2640.98148304
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06857984 eV
energy without entropy = -417.07118728 energy(sigma->0) = -417.06944899
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) :-0.6640003E-04 (-0.5976003E-07)
number of electron 674.0000015 magnetization -0.0036261
augmentation part 200.1734351 magnetization -0.0015706
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.230435 electrons x Angstroem
Tr[quadrupol] -14404.274508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001553 eV
added-field ion interaction 15.175944 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31958E-03 rms(broyden)= 0.31879E-03
rms(prec ) = 0.33458E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
11.9851 9.8365 2.8373 2.8373 2.5584 1.9844 1.9844 1.4221 1.4221 1.6861
1.1441 0.8806 0.8806 0.9710 0.8892 0.7436 0.6523 0.6523 0.5676 0.5676
0.5341 0.1292 0.3993 0.3798 0.1737 0.1721 0.1651 0.1667 0.3580 0.3402
0.3207 0.3097 0.3097 0.2965 0.2739 0.2665 0.2356 0.2536 0.2400 0.2429
0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.82657037
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -399876.64857188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78049356
PAW double counting = 62485.08512706 -60864.84222814
entropy T*S EENTRO = 0.00260764
eigenvalues EBANDS = -2641.01360333
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06864624 eV
energy without entropy = -417.07125389 energy(sigma->0) = -417.06951546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3214
total energy-change (2. order) :-0.6071277E-04 (-0.4521893E-07)
number of electron 674.0000015 magnetization -0.0014867
augmentation part 200.1733767 magnetization -0.0001035
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.230567 electrons x Angstroem
Tr[quadrupol] -14404.271083
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001555 eV
added-field ion interaction 15.184604 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19872E-03 rms(broyden)= 0.19744E-03
rms(prec ) = 0.20373E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2864
11.9892 9.8895 3.6616 2.9603 2.4387 2.2260 1.3863 1.3863 1.8052 1.8052
1.2008 0.8668 0.8668 0.9517 0.8945 0.7739 0.7420 0.7420 0.5944 0.5944
0.5655 0.4442 0.1265 0.3933 0.3747 0.1737 0.1721 0.1651 0.1667 0.3470
0.3330 0.3201 0.3098 0.3098 0.2956 0.2739 0.2661 0.2356 0.2533 0.2399
0.2426 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.83522854
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -399876.65372333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78057341
PAW double counting = 62485.09720558 -60864.85415257
entropy T*S EENTRO = 0.00260576
eigenvalues EBANDS = -2641.01740282
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06870695 eV
energy without entropy = -417.07131271 energy(sigma->0) = -417.06957554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3568
total energy-change (2. order) :-0.5681240E-04 (-0.7011272E-07)
number of electron 674.0000015 magnetization -0.0016388
augmentation part 200.1733204 magnetization -0.0008560
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.230672 electrons x Angstroem
Tr[quadrupol] -14404.267505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001557 eV
added-field ion interaction 15.191525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15721E-03 rms(broyden)= 0.15559E-03
rms(prec ) = 0.18345E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2820
12.0052 9.7723 4.1349 3.0104 2.4386 2.3458 1.3761 1.3761 1.7480 1.7480
1.1145 1.1145 1.0278 0.8350 0.8350 0.8947 0.7355 0.7104 0.6144 0.6144
0.5463 0.5463 0.1152 0.3922 0.3922 0.1737 0.1724 0.1651 0.1665 0.3641
0.3429 0.3247 0.3080 0.3080 0.3082 0.2956 0.2739 0.2664 0.2348 0.2504
0.2402 0.2430 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.84214842
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -399876.66827002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78066320
PAW double counting = 62485.11311614 -60864.87010298
entropy T*S EENTRO = 0.00260592
eigenvalues EBANDS = -2641.00988293
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06876377 eV
energy without entropy = -417.07136969 energy(sigma->0) = -417.06963241
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2527
total energy-change (2. order) :-0.3579416E-04 (-0.1372844E-07)
number of electron 674.0000015 magnetization -0.0013510
augmentation part 200.1733270 magnetization -0.0006094
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.230711 electrons x Angstroem
Tr[quadrupol] -14404.265955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001557 eV
added-field ion interaction 15.194115 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13121E-03 rms(broyden)= 0.12927E-03
rms(prec ) = 0.14159E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2879
12.0067 9.7215 4.7922 3.0093 2.4337 2.3433 1.8104 1.8104 1.2928 1.2928
1.3919 1.3919 0.8404 0.8404 1.0030 0.8943 0.7658 0.6353 0.6353 0.6321
0.5514 0.5514 0.5311 0.1163 0.3945 0.3736 0.3585 0.1737 0.1723 0.1651
0.1663 0.3283 0.3233 0.3073 0.3115 0.2954 0.2224 0.2745 0.2673 0.2646
0.2388 0.2418 0.2498 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.84473794
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -399876.67151874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78063681
PAW double counting = 62485.10108162 -60864.85814048
entropy T*S EENTRO = 0.00260521
eigenvalues EBANDS = -2641.00916040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06879956 eV
energy without entropy = -417.07140477 energy(sigma->0) = -417.06966796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2442
total energy-change (2. order) :-0.3077923E-04 (-0.1140508E-07)
number of electron 674.0000015 magnetization -0.0003806
augmentation part 200.1733262 magnetization 0.0002000
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.230753 electrons x Angstroem
Tr[quadrupol] -14404.264440
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001558 eV
added-field ion interaction 15.196845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10157E-03 rms(broyden)= 0.99045E-04
rms(prec ) = 0.10240E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2855
11.7778 7.4003 6.0601 2.6792 2.3164 2.3164 1.9685 1.3408 1.3408 1.2551
0.8709 0.8709 0.8730 0.8730 0.7597 0.7597 0.5332 0.5332 0.6400 0.6400
0.5244 0.1134 0.4207 0.4009 0.1737 0.1650 0.1660 0.1956 0.3617 0.3446
0.3198 0.3054 0.3054 0.2964 0.2730 0.2647 0.2561 0.2437 0.2437 0.2390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.84746691
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -399876.67582023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78062913
PAW double counting = 62485.09695357 -60864.85408027
entropy T*S EENTRO = 0.00260498
eigenvalues EBANDS = -2641.00754291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06883034 eV
energy without entropy = -417.07143532 energy(sigma->0) = -417.06969867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2834
total energy-change (2. order) :-0.3705014E-04 (-0.2616379E-07)
number of electron 674.0000015 magnetization -0.0006948
augmentation part 200.1733141 magnetization -0.0004333
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.230808 electrons x Angstroem
Tr[quadrupol] -14404.262305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001559 eV
added-field ion interaction 15.200488 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58766E-04 rms(broyden)= 0.54285E-04
rms(prec ) = 0.57338E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3205
11.8927 7.2300 7.2300 2.7336 2.5504 2.5504 2.1506 1.4446 1.4446 0.8695
0.8695 1.0920 1.0920 0.9296 0.8669 0.5390 0.5390 0.7320 0.6879 0.6451
0.5796 0.4630 0.1155 0.3996 0.3823 0.1736 0.1651 0.1660 0.1864 0.3580
0.3336 0.3187 0.3079 0.2961 0.2898 0.2700 0.2660 0.2561 0.2441 0.2423
0.2390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.85110907
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -399876.67775379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78064795
PAW double counting = 62485.09441991 -60864.85154291
entropy T*S EENTRO = 0.00260556
eigenvalues EBANDS = -2641.00931166
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06886739 eV
energy without entropy = -417.07147295 energy(sigma->0) = -417.06973591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2882
total energy-change (2. order) :-0.3422261E-04 (-0.2897948E-07)
number of electron 674.0000015 magnetization -0.0010169
augmentation part 200.1733277 magnetization -0.0007796
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.230921 electrons x Angstroem
Tr[quadrupol] -14404.015985
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001560 eV
added-field ion interaction 10.385029 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82650E-04 rms(broyden)= 0.79522E-04
rms(prec ) = 0.10343E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3622
11.9766 8.0066 8.0066 3.4232 2.5755 2.5408 2.1632 1.5475 1.4390 1.1732
1.1732 0.8795 0.8795 0.9104 0.8769 0.7410 0.5483 0.5483 0.6916 0.6466
0.5883 0.5438 0.1163 0.4248 0.3909 0.3701 0.1652 0.1660 0.1735 0.1819
0.3440 0.3193 0.3100 0.3100 0.2970 0.2745 0.2329 0.2658 0.2551 0.2520
0.2417 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.03564862
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -399876.66894086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78058886
PAW double counting = 62485.09917651 -60864.85638662
entropy T*S EENTRO = 0.00260441
eigenvalues EBANDS = -2636.20255102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06890161 eV
energy without entropy = -417.07150603 energy(sigma->0) = -417.06976975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2673
total energy-change (2. order) :-0.1632040E-04 (-0.1984987E-07)
number of electron 674.0000015 magnetization -0.0009355
augmentation part 200.1733236 magnetization -0.0006784
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.230857 electrons x Angstroem
Tr[quadrupol] -14403.945109
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001559 eV
added-field ion interaction 9.004599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71357E-04 rms(broyden)= 0.67706E-04
rms(prec ) = 0.94134E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3600
11.9861 8.2737 8.2737 3.4469 2.7308 2.4565 2.1584 1.6181 1.4283 1.2152
1.2152 0.8668 0.8668 0.9239 0.9239 0.5539 0.5539 0.7207 0.6916 0.6604
0.6191 0.5827 0.0812 0.4433 0.4003 0.1652 0.1660 0.1736 0.1822 0.3858
0.3715 0.3456 0.3189 0.3096 0.3096 0.2976 0.2311 0.2745 0.2660 0.2554
0.2517 0.2442 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.65521996
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -399876.65998422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78055002
PAW double counting = 62485.09761013 -60864.85481427
entropy T*S EENTRO = 0.00260527
eigenvalues EBANDS = -2634.83106331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06891793 eV
energy without entropy = -417.07152321 energy(sigma->0) = -417.06978636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2194
total energy-change (2. order) :-0.3762238E-05 (-0.4757834E-08)
number of electron 674.0000015 magnetization -0.0009355
augmentation part 200.1733236 magnetization -0.0006784
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.230817 electrons x Angstroem
Tr[quadrupol] -14403.944997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001559 eV
added-field ion interaction 9.003013 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.65363384
Ewald energy TEWEN = 350053.79032517
-Hartree energ DENC = -399876.66361703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78056761
PAW double counting = 62485.10041531 -60864.85761093
entropy T*S EENTRO = 0.00260479
eigenvalues EBANDS = -2634.82587375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06892169 eV
energy without entropy = -417.07152649 energy(sigma->0) = -417.06978996
--------------------------------------------------------------------------------------------------------
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 -74.0198 2 -74.0184 3 -74.0205 4 -74.0168 5 -74.0153
6 -73.9992 7 -74.0173 8 -74.0150 9 -74.0005 10 -74.0158
11 -74.0176 12 -74.0165 13 -74.0000 14 -74.0146 15 -74.0150
16 -74.0001 17 -74.5213 18 -74.5138 19 -74.5210 20 -74.5042
21 -74.5196 22 -74.5050 23 -74.5152 24 -74.4849 25 -74.5205
26 -74.5229 27 -74.5065 28 -74.4921 29 -74.5355 30 -74.5304
31 -74.4879 32 -74.5314 33 -74.4839 34 -74.4754 35 -74.4967
36 -74.4879 37 -74.4858 38 -74.4910 39 -74.4916 40 -74.4856
41 -74.4860 42 -74.4951 43 -74.4923 44 -74.4912 45 -74.4897
46 -74.4951 47 -74.4918 48 -74.4835 49 -74.0312 50 -73.9621
51 -74.2998 52 -73.9696 53 -73.9646 54 -73.9840 55 -73.9588
56 -73.9993 57 -73.9631 58 -73.9642 59 -73.9797 60 -73.9935
61 -73.9930 62 -73.9777 63 -74.0001 64 -73.9926 65 -41.5546
66 -41.3164 67 -40.0490 68 -40.8169 69 -78.2272 70 -77.3520
71 -75.7671 72 -76.0536 73 -94.1326
E-fermi : -0.3241 XC(G=0): -5.1564 alpha+bet : -5.3704
Fermi energy: -0.3241303217
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3347 1.00000
2 -22.6443 1.00000
3 -21.6790 1.00000
4 -20.5982 1.00000
5 -10.4020 1.00000
6 -10.2098 1.00000
7 -9.9507 1.00000
8 -9.6839 1.00000
9 -8.6017 1.00000
10 -8.1220 1.00000
11 -8.1167 1.00000
12 -8.1148 1.00000
13 -8.1105 1.00000
14 -8.1046 1.00000
15 -8.1030 1.00000
16 -7.8367 1.00000
17 -7.4728 1.00000
18 -7.4190 1.00000
19 -7.2149 1.00000
20 -7.1809 1.00000
21 -7.1767 1.00000
22 -7.1309 1.00000
23 -7.0377 1.00000
24 -7.0363 1.00000
25 -7.0351 1.00000
26 -7.0308 1.00000
27 -7.0292 1.00000
28 -7.0272 1.00000
29 -7.0258 1.00000
30 -7.0236 1.00000
31 -6.8784 1.00000
32 -6.5759 1.00000
33 -6.5721 1.00000
34 -6.5668 1.00000
35 -6.2963 1.00000
36 -6.2841 1.00000
37 -6.2834 1.00000
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39 -6.2711 1.00000
40 -6.2684 1.00000
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51 -6.1760 1.00000
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55 -6.1223 1.00000
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58 -6.1070 1.00000
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60 -6.0511 1.00000
61 -5.9519 1.00000
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63 -5.9109 1.00000
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65 -5.9040 1.00000
66 -5.8951 1.00000
67 -5.8302 1.00000
68 -5.7905 1.00000
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70 -5.7831 1.00000
71 -5.7814 1.00000
72 -5.7799 1.00000
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74 -5.4468 1.00000
75 -5.4378 1.00000
76 -5.4360 1.00000
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81 -5.3565 1.00000
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129 -4.2726 1.00000
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139 -4.1403 1.00000
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206 -3.1041 1.00000
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208 -3.0522 1.00000
209 -3.0484 1.00000
210 -3.0467 1.00000
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214 -3.0029 1.00000
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219 -2.6437 1.00000
220 -2.6428 1.00000
221 -2.6413 1.00000
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224 -2.5686 1.00000
225 -2.5666 1.00000
226 -2.5644 1.00000
227 -2.5601 1.00000
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229 -2.5559 1.00000
230 -2.5423 1.00000
231 -2.5386 1.00000
232 -2.5336 1.00000
233 -2.4569 1.00000
234 -2.4476 1.00000
235 -2.4220 1.00000
236 -2.3824 1.00000
237 -2.3783 1.00000
238 -2.3722 1.00000
239 -2.3705 1.00000
240 -2.3682 1.00000
241 -2.3594 1.00000
242 -2.2872 1.00000
243 -2.2692 1.00000
244 -2.2650 1.00000
245 -2.2601 1.00000
246 -2.2581 1.00000
247 -2.1634 1.00000
248 -2.0066 1.00000
249 -1.9982 1.00000
250 -1.9952 1.00000
251 -1.9772 1.00000
252 -1.9765 1.00000
253 -1.9748 1.00000
254 -1.9239 1.00000
255 -1.9100 1.00000
256 -1.9041 1.00000
257 -1.8936 1.00000
258 -1.8820 1.00000
259 -1.8776 1.00000
260 -1.8759 1.00000
261 -1.8746 1.00000
262 -1.8435 1.00000
263 -1.8431 1.00000
264 -1.8399 1.00000
265 -1.8378 1.00000
266 -1.8368 1.00000
267 -1.8313 1.00000
268 -1.6995 1.00000
269 -1.6912 1.00000
270 -1.6887 1.00000
271 -1.6772 1.00000
272 -1.6746 1.00000
273 -1.6577 1.00000
274 -1.6556 1.00000
275 -1.6107 1.00000
276 -1.5989 1.00000
277 -1.5943 1.00000
278 -1.5908 1.00000
279 -1.5707 1.00000
280 -1.5522 1.00000
281 -1.5506 1.00000
282 -1.5429 1.00000
283 -1.5385 1.00000
284 -1.5360 1.00000
285 -1.5347 1.00000
286 -1.5293 1.00000
287 -1.4074 1.00000
288 -1.4068 1.00000
289 -1.3942 1.00000
290 -1.3917 1.00000
291 -1.3875 1.00000
292 -1.3853 1.00000
293 -1.3630 1.00000
294 -1.3430 1.00000
295 -1.2885 1.00000
296 -1.2840 1.00000
297 -1.2719 1.00000
298 -1.0980 1.00000
299 -1.0930 1.00000
300 -1.0644 1.00000
301 -0.8954 1.00000
302 -0.8863 1.00000
303 -0.8651 1.00000
304 -0.8587 1.00000
305 -0.8559 1.00000
306 -0.8524 1.00000
307 -0.8117 1.00000
308 -0.8096 1.00000
309 -0.7733 1.00000
310 -0.6717 1.00000
311 -0.6646 1.00000
312 -0.6614 1.00000
313 -0.6559 1.00000
314 -0.6533 1.00000
315 -0.5889 1.00000
316 -0.5614 1.00000
317 -0.5522 1.00000
318 -0.4879 1.00002
319 -0.4630 1.00031
320 -0.4609 1.00038
321 -0.4533 1.00079
322 -0.3565 0.93999
323 -0.3465 0.83948
324 -0.3015 0.15695
325 -0.2986 0.12463
326 -0.2846 0.01259
327 -0.2832 0.00544
328 -0.2816 -0.00176
329 -0.2793 -0.01070
330 -0.2789 -0.01233
331 -0.2756 -0.02180
332 -0.2733 -0.02685
333 -0.2723 -0.02846
334 -0.2712 -0.03014
335 -0.2532 -0.03105
336 -0.2359 -0.01581
337 -0.2330 -0.01356
338 -0.2304 -0.01174
339 -0.0834 -0.00000
340 -0.0801 -0.00000
341 -0.0674 -0.00000
342 -0.0592 -0.00000
343 -0.0572 -0.00000
344 -0.0544 -0.00000
345 -0.0506 -0.00000
346 -0.0503 -0.00000
347 -0.0316 -0.00000
348 -0.0301 -0.00000
349 -0.0260 -0.00000
350 -0.0221 -0.00000
351 -0.0197 -0.00000
352 -0.0170 -0.00000
353 0.1156 -0.00000
354 0.2358 -0.00000
355 0.2379 -0.00000
356 0.2415 -0.00000
357 0.2642 -0.00000
358 0.2663 -0.00000
359 0.2775 -0.00000
360 0.3799 -0.00000
361 0.6131 -0.00000
362 0.6173 -0.00000
363 0.6707 -0.00000
364 1.7271 0.00000
365 1.7281 0.00000
366 1.7298 0.00000
367 1.7322 0.00000
368 1.7333 0.00000
369 1.7341 0.00000
370 1.9554 0.00000
371 2.0143 0.00000
372 2.0441 0.00000
373 2.0524 0.00000
374 2.0659 0.00000
375 2.0691 0.00000
376 2.0785 0.00000
377 2.0830 0.00000
378 2.2080 0.00000
379 2.2455 0.00000
380 2.2496 0.00000
381 2.2592 0.00000
382 2.2660 0.00000
383 2.2718 0.00000
384 2.3022 0.00000
385 2.3983 0.00000
386 2.4026 0.00000
387 2.4386 0.00000
388 2.5977 0.00000
389 2.7468 0.00000
390 2.7535 0.00000
391 2.7589 0.00000
392 3.3527 0.00000
393 3.3778 0.00000
394 3.3828 0.00000
395 3.3899 0.00000
396 3.4055 0.00000
397 3.4914 0.00000
398 4.0936 0.00000
399 4.1783 0.00000
400 4.2590 0.00000
401 4.3614 0.00000
402 4.3871 0.00000
403 4.4541 0.00000
404 4.6500 0.00000
405 5.1476 0.00000
406 5.2017 0.00000
407 5.2065 0.00000
408 5.2285 0.00000
409 5.2562 0.00000
410 5.2641 0.00000
411 5.3085 0.00000
412 5.3583 0.00000
413 5.4664 0.00000
414 5.6225 0.00000
415 5.6413 0.00000
416 5.7160 0.00000
417 5.7374 0.00000
418 5.7687 0.00000
419 5.7916 0.00000
420 5.9136 0.00000
421 5.9632 0.00000
422 6.0556 0.00000
423 6.0918 0.00000
424 6.2063 0.00000
425 6.2438 0.00000
426 6.2959 0.00000
427 6.3183 0.00000
428 6.3715 0.00000
429 6.4052 0.00000
430 6.5857 0.00000
431 6.7015 0.00000
432 6.7915 0.00000
433 6.8081 0.00000
434 6.8586 0.00000
435 6.8948 0.00000
436 6.9294 0.00000
437 7.0348 0.00000
438 7.0496 0.00000
439 7.0639 0.00000
440 7.0759 0.00000
441 7.1688 0.00000
442 7.2207 0.00000
443 7.2925 0.00000
444 7.3491 0.00000
445 7.3871 0.00000
446 7.4180 0.00000
447 7.4697 0.00000
448 7.5165 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.3346 1.00000
2 -22.6441 1.00000
3 -21.6788 1.00000
4 -20.5981 1.00000
5 -10.4016 1.00000
6 -10.2096 1.00000
7 -9.7093 1.00000
8 -9.6819 1.00000
9 -9.0277 1.00000
10 -8.4199 1.00000
11 -8.4170 1.00000
12 -8.3624 1.00000
13 -7.8499 1.00000
14 -7.7122 1.00000
15 -7.5290 1.00000
16 -7.5264 1.00000
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24 -7.0098 1.00000
25 -6.9651 1.00000
26 -6.9414 1.00000
27 -6.8508 1.00000
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29 -6.8112 1.00000
30 -6.7860 1.00000
31 -6.7790 1.00000
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35 -6.5692 1.00000
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51 -6.1385 1.00000
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55 -6.1006 1.00000
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60 -6.0415 1.00000
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145 -3.9621 1.00000
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168 -3.5824 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) -37.67692
E6 (eV) : -19.9068
E8 (eV) : -17.7701
% 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 385633.09712384850.02153************ -215.03667 361.04333 160.89825
Hartree395767.66753395164.59500************ -79.95390 233.04663 190.04366
E(xc) -2991.95932 -2992.72510 -3011.26205 -0.52883 0.47060 -0.17447
Local ************************799309.99195 265.73843 -585.36951 -362.45747
n-local 312.31825 311.26652 249.64292 -0.71091 0.89627 -1.04134
augment 3336.29220 3337.49900 3448.92393 1.35570 -0.91146 0.67446
Kinetic 9860.08591 9866.98825 10171.08785 28.53097 -8.12824 12.41296
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.64640 -39.58157 -26.56902 -0.00060 -0.01914 -0.03443
-------------------------------------------------------------------------------------
Total -61.74456 -61.19076 10.29226 -0.60583 1.02848 0.32161
in kB -31.98720 -31.70030 5.33198 -0.31385 0.53281 0.16661
external pressure = -19.45 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
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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
11.086900000 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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-.185E+01 0.134E+02 -.776E+03 0.189E+01 -.133E+02 0.775E+03 -.465E-01 -.289E-01 0.517E+00 -.133E-03 0.584E-05 -.328E-02
-.617E+00 -.660E-01 -.788E+03 0.631E+00 0.644E-01 0.788E+03 -.852E-02 0.859E-02 0.448E+00 0.232E-03 0.206E-03 -.319E-02
0.409E+01 0.104E+02 -.777E+03 -.408E+01 -.104E+02 0.777E+03 -.285E-02 -.192E-02 0.423E+00 0.180E-03 0.232E-03 -.329E-02
0.469E+01 -.435E+01 -.781E+03 -.465E+01 0.434E+01 0.781E+03 -.448E-01 0.101E-01 0.517E+00 -.660E-05 -.690E-04 -.324E-02
-.106E+02 -.695E+01 -.779E+03 0.106E+02 0.694E+01 0.779E+03 0.106E-01 -.533E-02 0.435E+00 0.235E-04 -.174E-04 -.315E-02
-.124E+02 0.822E+01 -.757E+03 0.124E+02 -.828E+01 0.756E+03 0.634E-02 0.617E-01 0.524E+00 -.276E-03 -.108E-03 -.324E-02
-.586E+01 -.116E+02 -.751E+03 0.584E+01 0.116E+02 0.751E+03 0.173E-01 -.848E-02 0.394E+00 -.331E-03 -.125E-03 -.333E-02
-.373E+01 0.358E+01 -.778E+03 0.377E+01 -.362E+01 0.778E+03 -.350E-01 0.297E-01 0.520E+00 0.172E-03 -.165E-04 -.316E-02
-.518E+01 -.806E+01 -.784E+03 0.519E+01 0.805E+01 0.783E+03 -.978E-02 0.238E-01 0.440E+00 -.410E-04 0.830E-04 -.320E-02
0.165E+01 0.108E+01 -.783E+03 -.169E+01 -.104E+01 0.783E+03 0.341E-01 -.344E-01 0.509E+00 0.109E-03 0.102E-03 -.319E-02
0.106E+01 -.126E+02 -.774E+03 -.113E+01 0.126E+02 0.773E+03 0.619E-01 -.120E-01 0.535E+00 -.185E-03 -.189E-03 -.327E-02
-.397E+01 0.394E+01 -.792E+03 0.396E+01 -.394E+01 0.791E+03 0.140E-01 0.109E-01 0.365E+00 -.157E-03 -.126E-03 -.316E-02
-.377E+02 0.203E+02 -.243E+04 0.382E+02 -.203E+02 0.243E+04 -.503E+00 0.675E-01 0.736E+00 -.137E-03 -.646E-04 -.111E-02
0.448E+01 0.771E+02 -.256E+04 -.429E+01 -.775E+02 0.256E+04 -.206E+00 0.363E+00 0.974E+00 0.248E-04 0.240E-04 -.120E-02
0.580E+02 0.191E+02 -.244E+04 -.581E+02 -.193E+02 0.244E+04 0.116E+00 0.108E+00 0.195E+01 0.652E-05 0.226E-04 -.111E-02
-.311E+02 0.519E+02 -.260E+04 0.312E+02 -.519E+02 0.260E+04 -.161E-02 0.227E-01 0.697E+00 -.110E-03 -.728E-04 -.104E-02
0.104E+02 -.807E+02 -.253E+04 -.102E+02 0.811E+02 0.253E+04 -.190E+00 -.418E+00 0.805E+00 -.136E-03 -.635E-04 -.110E-02
0.485E+01 -.212E+02 -.263E+04 -.487E+01 0.212E+02 0.263E+04 0.170E-01 0.156E-01 0.923E+00 -.107E-03 -.795E-04 -.109E-02
0.420E+02 -.469E+02 -.259E+04 -.422E+02 0.472E+02 0.259E+04 0.145E+00 -.254E+00 0.729E+00 0.490E-04 0.515E-05 -.116E-02
0.151E+01 0.116E+02 -.263E+04 -.151E+01 -.117E+02 0.263E+04 -.799E-02 0.231E-01 0.939E+00 0.518E-04 0.228E-04 -.117E-02
0.318E+02 0.402E+02 -.260E+04 -.320E+02 -.406E+02 0.260E+04 0.208E+00 0.382E+00 0.120E+01 0.831E-04 0.969E-04 -.114E-02
0.353E+02 0.671E+01 -.260E+04 -.356E+02 -.669E+01 0.259E+04 0.397E+00 -.194E-01 0.106E+01 0.129E-03 0.300E-04 -.109E-02
-.612E+01 0.164E+02 -.263E+04 0.611E+01 -.164E+02 0.263E+04 0.152E-02 -.637E-02 0.972E+00 0.361E-05 0.207E-05 -.101E-02
-.517E+02 0.990E+01 -.258E+04 0.518E+02 -.989E+01 0.258E+04 -.639E-01 -.633E-02 0.827E+00 0.305E-05 -.495E-04 -.914E-03
-.551E+01 0.251E+01 -.263E+04 0.551E+01 -.258E+01 0.263E+04 -.302E-02 0.688E-01 0.981E+00 0.111E-03 0.976E-04 -.105E-02
-.431E+02 -.548E+02 -.257E+04 0.431E+02 0.548E+02 0.257E+04 -.888E-02 0.186E-01 0.574E+00 -.600E-04 -.226E-04 -.898E-03
-.783E+00 -.311E+02 -.262E+04 0.811E+00 0.311E+02 0.262E+04 -.250E-01 0.283E-01 0.947E+00 -.557E-04 0.739E-05 -.100E-02
-.106E+02 -.204E+02 -.262E+04 0.105E+02 0.204E+02 0.262E+04 0.376E-01 -.113E-02 0.975E+00 0.149E-03 0.465E-04 -.989E-03
-.438E+02 0.918E+02 -.267E+03 0.476E+02 -.992E+02 0.265E+03 -.361E+01 0.717E+01 0.191E+01 0.458E-05 0.147E-04 0.109E-03
-.443E+02 -.644E+02 -.243E+03 0.481E+02 0.703E+02 0.238E+03 -.350E+01 -.552E+01 0.476E+01 0.248E-05 0.263E-05 0.120E-03
-.355E+02 0.862E+00 -.314E+03 0.418E+02 -.482E+00 0.316E+03 -.676E+01 -.387E+00 -.192E+01 0.301E-04 0.793E-05 0.105E-03
0.560E+02 -.768E+02 -.326E+03 -.598E+02 0.839E+02 0.328E+03 0.383E+01 -.712E+01 -.169E+01 0.484E-05 0.182E-04 0.954E-04
0.984E+01 0.331E+02 -.166E+04 -.382E+02 -.266E+02 0.169E+04 0.277E+02 -.661E+01 -.273E+02 0.631E-04 0.790E-04 0.699E-03
0.138E+03 0.637E+02 -.186E+04 -.154E+03 -.101E+03 0.186E+04 0.165E+02 0.373E+02 0.564E+01 0.983E-04 0.795E-05 0.585E-03
-.332E+03 0.412E+02 -.145E+04 0.383E+03 -.466E+02 0.144E+04 -.495E+02 0.601E+01 0.535E+01 -.682E-04 0.863E-04 0.553E-03
0.142E+03 -.238E+03 -.144E+04 -.166E+03 0.279E+03 0.146E+04 0.240E+02 -.385E+02 -.234E+02 0.766E-04 -.341E-04 0.517E-03
0.939E+02 0.146E+03 -.145E+04 -.999E+02 -.157E+03 0.146E+04 0.565E+01 0.765E+01 -.248E+01 0.244E-04 0.106E-03 0.577E-03
-----------------------------------------------------------------------------------------------
-.142E+02 -.512E-01 0.396E+02 0.426E-13 -.284E-13 -.296E-11 0.142E+02 0.513E-01 -.395E+02 0.237E-03 0.287E-03 -.139E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08699 6.40110 29.05157 -0.007455 0.007164 -0.227092
9.70114 8.80146 29.05156 -0.001785 -0.003290 -0.229235
8.31529 6.40110 29.05159 0.004653 0.006923 -0.224536
6.92941 8.80147 29.05148 -0.002018 0.003893 -0.260097
12.47281 4.00068 29.05154 -0.013478 -0.004205 -0.223297
11.08689 1.60026 29.05144 -0.027203 -0.009165 -0.263238
9.70113 4.00070 29.05147 -0.002869 -0.001405 -0.258471
2.77179 1.60029 29.05154 -0.011478 -0.002401 -0.225286
15.24459 8.80157 29.05148 -0.002915 0.027222 -0.254710
13.85871 6.40116 29.05155 -0.005631 0.019323 -0.224258
12.47287 8.80148 29.05147 -0.000126 0.005017 -0.256615
5.54356 6.40114 29.05157 0.001634 0.016142 -0.221680
8.31536 1.60027 29.05146 0.020773 -0.009119 -0.260745
6.92947 4.00069 29.05157 0.012699 -0.001291 -0.222814
5.54360 1.60028 29.05155 0.010763 -0.008029 -0.223588
4.15769 4.00070 29.05147 -0.002552 0.002455 -0.244960
12.47277 7.20107 2.26391 -0.008515 -0.029086 0.210036
11.08700 4.80085 2.26389 0.015844 0.011084 0.202793
9.70109 7.20114 2.26408 0.002597 -0.010751 0.260897
2.77198 4.80060 2.26438 0.055293 -0.051382 0.345160
11.08687 9.60153 2.26389 -0.020724 -0.008283 0.204345
4.15755 2.40063 2.26430 -0.023993 0.055950 0.323722
2.77185 0.00001 2.26385 0.022445 -0.000547 0.191540
1.38624 2.40057 2.26413 0.096673 0.046341 0.275014
8.31525 4.80087 2.26386 0.008627 0.018184 0.190701
6.92944 7.20115 2.26387 0.018586 -0.004106 0.196608
5.54325 4.80064 2.26424 -0.063331 -0.038752 0.297524
4.15763 7.20086 2.26401 -0.002445 -0.086304 0.234849
9.70116 2.40026 2.26387 0.023685 -0.035555 0.198169
8.31531 0.00008 2.26388 0.020426 0.014119 0.199588
6.92911 2.40050 2.26399 -0.070680 0.024489 0.228718
11.08691 0.00009 2.26384 -0.004471 0.017850 0.185641
5.53378 3.19803 4.53540 -0.002895 0.006127 0.000035
4.15980 5.58853 4.54120 0.001436 -0.006061 0.009193
2.78482 3.20186 4.54965 0.003783 0.003427 0.003362
12.47334 5.59683 4.52303 0.005174 -0.005310 0.021668
6.93551 0.79629 4.51639 -0.001096 0.006423 0.026244
11.09129 7.99601 4.52073 0.006281 0.006938 0.015959
4.15897 0.79085 4.52050 0.001180 0.011816 0.024629
13.86389 7.99713 4.51548 0.001887 -0.000095 0.026951
9.70265 5.59327 4.52419 0.001733 -0.009045 0.014346
8.32192 3.18916 4.51018 -0.004237 -0.002102 0.025512
6.93403 5.60026 4.51684 -0.007391 -0.009518 0.022032
11.09194 3.19309 4.51616 -0.000589 -0.003007 0.028424
8.31587 7.99581 4.52213 -0.007701 0.006687 0.016853
1.38585 0.79725 4.51568 -0.001544 0.005644 0.022844
5.54204 8.00000 4.51320 -0.003818 -0.000734 0.029129
9.70364 0.79447 4.52698 0.002090 0.005998 0.017687
6.95751 3.98589 6.78103 -0.009944 0.017155 0.055088
5.55667 1.56492 6.81333 -0.008889 0.018321 0.003341
4.15947 3.98154 6.88579 0.008732 -0.004710 -0.151575
8.32295 1.58475 6.83381 0.001832 0.004908 -0.010372
5.55918 6.40902 6.81135 -0.004832 -0.028253 0.013280
15.24832 8.79101 6.82710 0.003752 0.008811 -0.021460
13.85111 6.40504 6.82000 0.007609 -0.014091 -0.008842
12.47879 8.78771 6.82432 -0.003944 -0.000972 -0.022779
2.76605 1.56607 6.81606 0.010081 0.017754 -0.001188
12.45437 3.99079 6.82019 0.018932 -0.002019 -0.009689
11.08931 1.58741 6.82664 -0.008255 -0.004988 -0.015448
9.70860 3.98792 6.82895 -0.009472 0.003582 -0.016659
9.70529 8.78234 6.82549 -0.004616 0.001073 -0.020469
8.32346 6.39104 6.83734 -0.008396 -0.010228 0.005022
6.93286 8.78819 6.82364 0.001751 -0.002244 -0.023200
11.08695 6.39079 6.82802 -0.001606 -0.000681 -0.020712
7.21966 3.38809 9.60853 0.174096 -0.265872 -0.014042
7.21542 4.88857 9.25483 0.233033 0.373822 -0.546368
5.18549 4.14062 9.39181 -0.423527 -0.005498 -0.150070
3.78711 4.90762 9.32052 -0.020041 0.003614 0.040872
6.78096 4.23234 9.84209 -0.668494 -0.028497 -2.149580
4.21603 4.05238 9.11624 0.117679 -0.001299 0.143126
8.46853 4.46122 11.73281 1.383747 0.680050 0.064572
6.44193 5.69473 12.50722 -0.410155 2.310843 0.334921
7.04792 4.56973 11.89308 -0.416395 -3.060251 2.292677
-----------------------------------------------------------------------------------
total drift: 0.000198 0.000336 -0.002178
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.7458377051 eV
energy without entropy= -454.7484424987 energy(sigma->0) = -454.74670597
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.377 0.217 7.204 7.798
5 0.376 0.218 7.204 7.798
6 0.377 0.217 7.206 7.800
7 0.376 0.218 7.204 7.798
8 0.376 0.218 7.204 7.798
9 0.376 0.217 7.206 7.800
10 0.376 0.218 7.204 7.798
11 0.376 0.217 7.204 7.798
12 0.376 0.218 7.204 7.798
13 0.376 0.217 7.206 7.800
14 0.376 0.218 7.204 7.798
15 0.376 0.218 7.204 7.798
16 0.377 0.217 7.204 7.799
17 0.367 0.277 7.198 7.843
18 0.367 0.277 7.199 7.843
19 0.367 0.277 7.198 7.842
20 0.366 0.275 7.199 7.839
21 0.367 0.277 7.199 7.843
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 7.845
32 0.367 0.278 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 0.272 7.193 7.831
36 0.365 0.272 7.198 7.835
37 0.365 0.272 7.199 7.837
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.199 7.837
41 0.365 0.271 7.198 7.834
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 7.197 7.836
47 0.366 0.273 7.199 7.838
48 0.365 0.273 7.199 7.837
49 0.379 0.224 7.214 7.817
50 0.375 0.213 7.210 7.798
51 0.354 0.238 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 0.216 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 2.121
66 1.150 0.636 0.352 2.138
67 1.128 0.699 0.328 2.154
68 1.167 0.622 0.349 2.137
69 0.149 0.644 0.000 0.793
70 0.147 0.639 0.000 0.786
71 0.154 0.629 0.000 0.783
72 0.155 0.628 0.000 0.783
73 0.523 0.700 0.129 1.352
--------------------------------------------------
tot 29.45 21.55 462.38 513.37
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): 5610.225
User time (sec): 4782.418
System time (sec): 827.808
Elapsed time (sec): 5614.600
Maximum memory used (kb): 222928.
Average memory used (kb): N/A
Minor page faults: 165163
Major page faults: 0
Voluntary context switches: 3573