./iterations/neb1_max1_image02_iter6_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.24 16:00:00
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 0.666 0.666 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 19 2.78
18 2.79
2 0.416 0.916 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.78 21 2.79
19 2.79
3 0.416 0.666 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.78 25 2.78
19 2.79
4 0.166 0.916 1.000- 6 2.77 2 2.77 8 2.77 12 2.77 3 2.77 9 2.77 32 2.78 26 2.78
23 2.79
5 0.916 0.416 0.000- 16 2.77 8 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.78 24 2.79
20 2.79
6 0.916 0.166 1.000- 7 2.77 13 2.77 5 2.77 4 2.77 9 2.77 8 2.77 32 2.78 29 2.78
24 2.79
7 0.666 0.416 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.78 29 2.79
18 2.79
8 0.166 0.166 0.000- 16 2.77 15 2.77 5 2.77 4 2.77 6 2.77 2 2.77 23 2.78 24 2.78
22 2.79
9 0.916 0.916 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 30 2.79 32 2.79
28 2.79
10 0.916 0.666 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.78 17 2.78
20 2.79
11 0.666 0.916 1.000- 10 2.77 9 2.77 15 2.77 1 2.77 2 2.77 13 2.77 30 2.79 21 2.79
17 2.79
12 0.166 0.666 1.000- 4 2.77 10 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.78 26 2.78
27 2.79
13 0.666 0.166 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.78 29 2.79
31 2.79
14 0.416 0.416 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.77 25 2.78 31 2.79
27 2.79
15 0.416 0.166 1.000- 8 2.77 11 2.77 2 2.77 14 2.77 16 2.77 13 2.77 31 2.78 21 2.78
22 2.79
16 0.166 0.416 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.78 20 2.79
22 2.79
17 0.749 0.749 0.078- 40 2.76 38 2.76 18 2.77 19 2.77 36 2.77 28 2.77 21 2.77 20 2.77
30 2.77 10 2.78 1 2.78 11 2.79
18 0.749 0.499 0.078- 41 2.76 36 2.77 44 2.77 17 2.77 19 2.77 29 2.77 24 2.77 25 2.77
20 2.77 5 2.78 1 2.79 7 2.79
19 0.499 0.749 0.078- 45 2.76 38 2.77 41 2.77 17 2.77 21 2.77 18 2.77 26 2.77 25 2.77
23 2.77 1 2.78 3 2.79 2 2.79
20 0.999 0.499 0.079- 36 2.76 24 2.77 22 2.77 27 2.77 28 2.77 34 2.77 18 2.77 17 2.77
16 2.79 5 2.79 35 2.79 10 2.79
21 0.499 0.999 0.078- 37 2.77 39 2.77 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 15 2.78 2 2.79 11 2.79
22 0.249 0.250 0.079- 33 2.76 24 2.77 39 2.77 20 2.77 27 2.77 31 2.77 23 2.77 21 2.77
35 2.78 16 2.79 8 2.79 15 2.79
23 0.249 0.999 0.078- 46 2.77 45 2.77 39 2.77 21 2.77 24 2.77 19 2.77 26 2.77 32 2.77
22 2.77 8 2.78 2 2.78 4 2.79
24 0.999 0.250 0.079- 44 2.76 46 2.76 20 2.77 22 2.77 23 2.77 18 2.77 32 2.77 29 2.78
8 2.78 5 2.79 6 2.79 35 2.80
25 0.499 0.499 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 29 2.77 31 2.77 18 2.77 26 2.77
27 2.77 7 2.78 14 2.78 3 2.78
26 0.249 0.749 0.078- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 25 2.77 32 2.77
27 2.77 3 2.78 12 2.78 4 2.78
27 0.249 0.499 0.078- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 26 2.77 34 2.78
33 2.78 16 2.78 14 2.79 12 2.79
28 0.999 0.749 0.078- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.77 32 2.78
10 2.78 12 2.78 34 2.79 9 2.79
29 0.749 0.249 0.078- 42 2.75 44 2.77 32 2.77 18 2.77 30 2.77 48 2.77 25 2.77 24 2.78
31 2.78 6 2.78 7 2.79 13 2.79
30 0.749 0.999 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 21 2.77 32 2.77 31 2.77 17 2.77
28 2.77 13 2.78 9 2.79 11 2.79
31 0.499 0.249 0.078- 42 2.76 37 2.77 22 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.78
15 2.78 33 2.78 14 2.79 13 2.79
32 0.999 1.000 0.078- 47 2.76 46 2.77 29 2.77 48 2.77 23 2.77 30 2.77 26 2.77 24 2.77
28 2.78 6 2.78 4 2.78 9 2.79
33 0.332 0.333 0.157- 35 2.75 49 2.76 34 2.76 22 2.76 39 2.77 27 2.78 37 2.78 43 2.78
31 2.78 42 2.79 50 2.80 51 2.84
34 0.083 0.582 0.157- 35 2.76 33 2.76 20 2.77 36 2.77 43 2.78 27 2.78 40 2.78 47 2.78
53 2.78 28 2.79 55 2.80 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.78 20 2.79
58 2.79 57 2.79 24 2.80 51 2.81
36 0.833 0.582 0.156- 20 2.76 18 2.77 41 2.77 38 2.77 44 2.77 17 2.77 35 2.77 34 2.77
40 2.78 55 2.79 64 2.80 58 2.81
37 0.583 0.082 0.156- 30 2.76 42 2.77 31 2.77 21 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.583 0.832 0.156- 17 2.76 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.333 0.082 0.156- 21 2.77 45 2.77 22 2.77 23 2.77 46 2.77 38 2.77 33 2.77 35 2.77
37 2.78 50 2.79 57 2.80 61 2.81
40 0.833 0.833 0.156- 28 2.76 30 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78
36 2.78 55 2.80 54 2.81 56 2.81
41 0.583 0.582 0.156- 18 2.76 43 2.77 36 2.77 25 2.77 19 2.77 42 2.77 44 2.77 38 2.78
45 2.78 60 2.80 62 2.80 64 2.80
42 0.583 0.332 0.156- 29 2.75 31 2.76 49 2.76 48 2.76 25 2.76 37 2.77 41 2.77 44 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.333 0.583 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 49 2.78 34 2.78 47 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.833 0.332 0.156- 24 2.76 46 2.76 29 2.77 18 2.77 48 2.77 36 2.77 42 2.77 41 2.77
35 2.78 58 2.80 60 2.80 59 2.81
45 0.333 0.832 0.156- 19 2.76 43 2.77 39 2.77 26 2.77 23 2.77 46 2.77 47 2.77 38 2.78
41 2.78 63 2.80 61 2.81 62 2.81
46 0.083 0.083 0.156- 24 2.76 44 2.76 23 2.77 32 2.77 39 2.77 47 2.77 48 2.77 45 2.77
35 2.78 57 2.80 59 2.81 63 2.81
47 0.082 0.833 0.156- 32 2.76 28 2.76 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 43 2.78
34 2.78 53 2.79 54 2.81 63 2.81
48 0.833 0.082 0.156- 47 2.76 42 2.76 40 2.77 44 2.77 32 2.77 46 2.77 37 2.77 30 2.77
29 2.77 59 2.80 54 2.80 52 2.80
49 0.418 0.415 0.233- 66 2.64 33 2.76 60 2.76 42 2.76 52 2.77 62 2.77 43 2.78 65 2.78
50 2.79 53 2.80 51 2.80
50 0.418 0.163 0.235- 56 2.75 61 2.76 52 2.77 57 2.78 37 2.79 39 2.79 49 2.79 51 2.80
33 2.80
51 0.165 0.415 0.237- 68 2.65 67 2.71 58 2.78 57 2.79 55 2.79 50 2.80 49 2.80 53 2.81
35 2.81 33 2.84 34 2.84
52 0.667 0.165 0.236- 54 2.76 59 2.77 49 2.77 56 2.77 50 2.77 60 2.78 48 2.80 37 2.81
42 2.82
53 0.166 0.668 0.234- 63 2.75 54 2.76 62 2.77 34 2.78 47 2.79 43 2.79 55 2.80 49 2.80
51 2.81
54 0.916 0.915 0.235- 53 2.76 52 2.76 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 40 2.81
47 2.81
55 0.914 0.667 0.235- 56 2.75 64 2.76 54 2.77 51 2.79 58 2.79 36 2.79 34 2.80 53 2.80
40 2.80
56 0.667 0.915 0.235- 55 2.75 50 2.75 52 2.77 54 2.77 64 2.77 61 2.77 38 2.80 40 2.81
37 2.81
57 0.167 0.163 0.235- 63 2.75 61 2.76 59 2.76 50 2.78 51 2.79 35 2.79 46 2.80 58 2.80
39 2.80
58 0.914 0.415 0.235- 60 2.74 64 2.76 59 2.76 51 2.78 35 2.79 55 2.79 44 2.80 57 2.80
36 2.81
59 0.916 0.165 0.235- 58 2.76 57 2.76 54 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.667 0.415 0.235- 58 2.74 49 2.76 59 2.77 64 2.77 62 2.78 52 2.78 41 2.80 44 2.80
42 2.82
61 0.417 0.914 0.235- 62 2.76 50 2.76 64 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.81
39 2.81
62 0.417 0.666 0.235- 61 2.76 64 2.76 53 2.77 63 2.77 49 2.77 60 2.78 41 2.80 45 2.81
43 2.82
63 0.166 0.915 0.235- 53 2.75 57 2.75 61 2.77 62 2.77 59 2.77 54 2.77 45 2.80 46 2.81
47 2.81
64 0.666 0.665 0.235- 62 2.76 58 2.76 55 2.76 61 2.76 60 2.77 56 2.77 36 2.80 41 2.80
38 2.81
65 0.491 0.357 0.326- 69 0.98 66 1.55 67 2.33 49 2.78
66 0.406 0.516 0.317- 69 0.98 65 1.55 67 2.27 49 2.64
67 0.252 0.440 0.322- 70 1.00 68 1.58 66 2.27 65 2.33 51 2.71
68 0.088 0.531 0.320- 70 0.98 67 1.58 51 2.65
69 0.402 0.441 0.333- 65 0.98 66 0.98
70 0.165 0.437 0.315- 68 0.98 67 1.00
71 0.545 0.459 0.404-
72 0.290 0.590 0.425-
73 0.415 0.461 0.411-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899880 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449900 9.601536970 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410240 0.000000000 0.000000000 0.034420552
length of vectors
11.086899880 11.086899881 29.052410240 0.104149992 0.104149992 0.034420552
position of ions in fractional coordinates (direct lattice)
0.665598750 0.666062360 0.999895520
0.415698450 0.915965910 0.999852500
0.415691460 0.666084950 0.999876360
0.165626430 0.916092870 0.999782930
0.915683790 0.415995680 0.000024500
0.915632550 0.166073280 0.999876760
0.665726320 0.415976790 0.999833290
0.165662290 0.166093950 0.000055580
0.915548530 0.916123500 0.999784590
0.915583740 0.666034710 0.999923690
0.665655160 0.916004320 0.999828040
0.165599380 0.666078330 0.999857290
0.665760670 0.165935570 0.999858010
0.415701650 0.415948790 0.999853440
0.415667600 0.165952660 0.999996400
0.165624300 0.415959080 0.000016150
0.749085920 0.749190120 0.078324900
0.749149140 0.499307810 0.078341460
0.499128250 0.749252020 0.078380980
0.999312890 0.499159290 0.078593900
0.499039990 0.999233680 0.078342210
0.249009780 0.249534450 0.078683640
0.249165670 0.999375350 0.078297470
0.999446340 0.249585740 0.078571950
0.499131860 0.499248650 0.078200690
0.249068650 0.749377870 0.078195020
0.249021700 0.499218540 0.078355040
0.999105620 0.749124920 0.078236150
0.749213120 0.249287460 0.078316960
0.749007830 0.999394390 0.078299370
0.498785420 0.249375860 0.078335170
0.999013400 0.999574790 0.078213430
0.331547630 0.332593900 0.156525820
0.082992130 0.581799100 0.156562300
0.083537960 0.333015770 0.157320400
0.832572600 0.582225470 0.156141800
0.582868740 0.082420770 0.155926700
0.582968200 0.832200350 0.156015310
0.332830140 0.081835380 0.156136570
0.832881430 0.832519020 0.155763000
0.582997020 0.581822850 0.156060240
0.583478220 0.331540010 0.155565030
0.332789370 0.582848050 0.155637360
0.833385670 0.331891370 0.155915740
0.332511950 0.832435930 0.155939680
0.082550640 0.082670970 0.155932280
0.082085600 0.833040390 0.155543700
0.832848700 0.082342280 0.156152250
0.417891790 0.414883010 0.233374670
0.417957590 0.162879060 0.235042130
0.165330280 0.415062000 0.237420570
0.666939280 0.164586160 0.235531980
0.166146810 0.667606370 0.234409030
0.916255460 0.915437880 0.235268020
0.914279200 0.667005280 0.234994480
0.666555830 0.914964610 0.235262650
0.166671310 0.163069730 0.235341120
0.914331440 0.415289920 0.235380050
0.916390060 0.164921750 0.235394730
0.666973320 0.414941320 0.235262570
0.416757290 0.914472650 0.235335970
0.416849510 0.665561520 0.235433820
0.166497110 0.915112000 0.235158070
0.666018850 0.665239210 0.235406620
0.490681150 0.357385650 0.325711800
0.406490160 0.516463880 0.316615800
0.251799620 0.440164640 0.322334710
0.087585750 0.531107340 0.319979410
0.401640710 0.441013650 0.332766070
0.165472320 0.436524610 0.315369020
0.544939490 0.458711630 0.404160430
0.290136790 0.590085230 0.424636480
0.414580380 0.461005030 0.411049640
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
11.086899880 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449900 9.601536970 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410240 0.000000000 0.000000000 0.034420552
length of vectors
11.086899880 11.086899881 29.052410240 0.104149992 0.104149992 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66559875 0.66606236 0.99989552
0.41569845 0.91596591 0.99985250
0.41569146 0.66608495 0.99987636
0.16562643 0.91609287 0.99978293
0.91568379 0.41599568 0.00002450
0.91563255 0.16607328 0.99987676
0.66572632 0.41597679 0.99983329
0.16566229 0.16609395 0.00005558
0.91554853 0.91612350 0.99978459
0.91558374 0.66603471 0.99992369
0.66565516 0.91600432 0.99982804
0.16559938 0.66607833 0.99985729
0.66576067 0.16593557 0.99985801
0.41570165 0.41594879 0.99985344
0.41566760 0.16595266 0.99999640
0.16562430 0.41595908 0.00001615
0.74908592 0.74919012 0.07832490
0.74914914 0.49930781 0.07834146
0.49912825 0.74925202 0.07838098
0.99931289 0.49915929 0.07859390
0.49903999 0.99923368 0.07834221
0.24900978 0.24953445 0.07868364
0.24916567 0.99937535 0.07829747
0.99944634 0.24958574 0.07857195
0.49913186 0.49924865 0.07820069
0.24906865 0.74937787 0.07819502
0.24902170 0.49921854 0.07835504
0.99910562 0.74912492 0.07823615
0.74921312 0.24928746 0.07831696
0.74900783 0.99939439 0.07829937
0.49878542 0.24937586 0.07833517
0.99901340 0.99957479 0.07821343
0.33154763 0.33259390 0.15652582
0.08299213 0.58179910 0.15656230
0.08353796 0.33301577 0.15732040
0.83257260 0.58222547 0.15614180
0.58286874 0.08242077 0.15592670
0.58296820 0.83220035 0.15601531
0.33283014 0.08183538 0.15613657
0.83288143 0.83251902 0.15576300
0.58299702 0.58182285 0.15606024
0.58347822 0.33154001 0.15556503
0.33278937 0.58284805 0.15563736
0.83338567 0.33189137 0.15591574
0.33251195 0.83243593 0.15593968
0.08255064 0.08267097 0.15593228
0.08208560 0.83304039 0.15554370
0.83284870 0.08234228 0.15615225
0.41789179 0.41488301 0.23337467
0.41795759 0.16287906 0.23504213
0.16533028 0.41506200 0.23742057
0.66693928 0.16458616 0.23553198
0.16614681 0.66760637 0.23440903
0.91625546 0.91543788 0.23526802
0.91427920 0.66700528 0.23499448
0.66655583 0.91496461 0.23526265
0.16667131 0.16306973 0.23534112
0.91433144 0.41528992 0.23538005
0.91639006 0.16492175 0.23539473
0.66697332 0.41494132 0.23526257
0.41675729 0.91447265 0.23533597
0.41684951 0.66556152 0.23543382
0.16649711 0.91511200 0.23515807
0.66601885 0.66523921 0.23540662
0.49068115 0.35738565 0.32571180
0.40649016 0.51646388 0.31661580
0.25179962 0.44016464 0.32233471
0.08758575 0.53110734 0.31997941
0.40164071 0.44101365 0.33276607
0.16547232 0.43652461 0.31536902
0.54493949 0.45871163 0.40416043
0.29013679 0.59008523 0.42463648
0.41458038 0.46100503 0.41104964
position of ions in cartesian coordinates (Angst):
11.07171002 6.39522237 29.04937484
9.68641823 8.79468055 29.04812501
8.30113815 6.39543927 29.04881820
6.91459858 8.79589956 29.04610383
12.45814571 3.99419790 0.00071178
11.07214532 1.59455874 29.04882982
9.68678755 3.99401653 29.04756691
2.75741471 1.59475720 0.00161473
15.22907961 8.79619365 29.04615206
13.84311530 6.39495689 29.05019325
12.45787617 8.79504934 29.04741439
5.52835560 6.39537571 29.04826417
8.30107741 1.59323651 29.04828509
6.91463385 3.99374768 29.04815232
5.52841532 1.59340060 29.05230565
4.14210835 3.99384648 0.00046920
12.45813849 7.19337663 2.27552713
11.07362934 4.79412240 2.27600823
9.68722597 7.19397097 2.27715639
13.84634648 4.79269638 2.28334223
11.07200825 9.59417912 2.27603002
4.14402822 2.39591425 2.28594939
8.30246202 9.59553937 2.27473022
12.46432755 2.39640671 2.28270452
8.30138484 4.79355437 2.27191853
6.91553786 7.19517932 2.27175380
5.52827162 4.79326527 2.27640277
15.22972044 7.19275061 2.27294873
9.68836340 2.39354276 2.27529645
13.84426755 9.59572218 2.27478542
6.91238660 2.39439154 2.27582550
16.61705431 9.59745430 2.27228865
5.51955300 3.19341263 4.54745234
4.14529960 5.58616557 4.54851217
2.77223324 3.19746323 4.57053680
12.45818678 5.59025938 4.53629563
6.91910277 0.79136607 4.53004646
11.07657101 7.99040243 4.53262079
4.14370477 0.78574543 4.53614369
13.84910050 7.99346215 4.52529058
9.68893541 5.58639360 4.53392611
8.30684004 3.18329366 4.51953907
6.92059139 5.59623710 4.52164043
11.07948667 3.18666726 4.52972804
8.30109357 7.99266436 4.53042356
1.37351306 0.79376837 4.53020857
5.52799250 7.99846810 4.51891938
9.69017046 0.79061245 4.53659923
6.93300762 3.98351456 6.78009665
5.53676586 1.56388932 6.82854038
4.13387566 3.98523314 6.89763980
8.30666416 1.58028010 6.84277171
5.54289551 6.41004724 6.81014730
15.23311657 8.78961065 6.83510303
13.83403231 6.40427586 6.82715604
12.46209823 8.78506653 6.83494702
2.75183701 1.56572004 6.83722676
12.43924000 3.98742152 6.83835777
11.07416030 1.58350228 6.83878426
9.69487284 3.98407442 6.83494470
9.68987967 8.78034296 6.83707714
8.31107572 6.39041354 6.83991992
6.91881431 8.78648170 6.83190872
11.07180454 6.38731887 6.83912970
7.42128223 3.43145153 9.46271283
7.36970735 4.95884704 9.19845211
5.23170781 4.22625706 9.36460023
3.91522137 5.09944676 9.29617309
6.89768741 4.23440886 9.66765638
4.25442735 4.19130718 9.16223015
8.58453451 4.40433667 11.74183462
6.48782545 5.66572515 12.33671322
7.15196945 4.42635684 11.94198277
--------------------------------------------------------------------------------------------------------
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 4729 (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) : 0.4218634E+04 (-0.2538444E+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 267,
dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem
Tr[quadrupol] -14401.090178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011044 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64115053
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -400507.13931877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.90359900
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00227358
eigenvalues EBANDS = 2459.24845282
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4218.63436435 eV
energy without entropy = 4218.63663793 energy(sigma->0) = 4218.63512221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4324294E+04 (-0.3925296E+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 267,
dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem
Tr[quadrupol] -14401.090178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011044 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64115053
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -400507.13931877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.90359900
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00532430
eigenvalues EBANDS = -1865.05319903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.65968962 eV
energy without entropy = -105.66501392 energy(sigma->0) = -105.66146439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) :-0.3211106E+03 (-0.3005814E+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 267,
dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem
Tr[quadrupol] -14401.090178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011044 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64115053
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -400507.13931877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.90359900
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01462312
eigenvalues EBANDS = -2186.17311046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.77030223 eV
energy without entropy = -426.78492535 energy(sigma->0) = -426.77517661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10832
total energy-change (2. order) :-0.8541546E+01 (-0.8428235E+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 267,
dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem
Tr[quadrupol] -14401.090178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011044 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64115053
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -400507.13931877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.90359900
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01523679
eigenvalues EBANDS = -2194.71527054
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.31184864 eV
energy without entropy = -435.32708544 energy(sigma->0) = -435.31692757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11176
total energy-change (2. order) :-0.2942367E+00 (-0.2935335E+00)
number of electron 674.0000008 magnetization 69.8803702
augmentation part 188.3589651 magnetization 53.6137143
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000154 electrons x Angstroem
Tr[quadrupol] -14401.090178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10019E+02 rms(broyden)= 0.10019E+02
rms(prec ) = 0.10094E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64115053
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -400507.13931877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.90359900
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01514949
eigenvalues EBANDS = -2195.00941991
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.60608531 eV
energy without entropy = -435.62123480 energy(sigma->0) = -435.61113514
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9704
total energy-change (2. order) : 0.4591541E+02 (-0.1075517E+02)
number of electron 674.0000008 magnetization 67.1737991
augmentation part 199.5896982 magnetization 51.1766212
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.904437 electrons x Angstroem
Tr[quadrupol] -14388.165735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023931 eV
added-field ion interaction 43.200903 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73398E+01 rms(broyden)= 0.73392E+01
rms(prec ) = 0.79058E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8790
0.8790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.82916756
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399649.49422120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.76774493
PAW double counting = 52124.86838042 -50416.96046492
entropy T*S EENTRO = -0.00102833
eigenvalues EBANDS = -2964.83108857
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.69067946 eV
energy without entropy = -389.68965114 energy(sigma->0) = -389.69033669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11472
total energy-change (2. order) :-0.4471520E+03 (-0.4739557E+02)
number of electron 674.0000008 magnetization 65.6586892
augmentation part 180.6465707 magnetization 45.4523468
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -6.923967 electrons x Angstroem
Tr[quadrupol] -14388.531139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.402516 eV
added-field ion interaction -495.994140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15285E+02 rms(broyden)= 0.15285E+02
rms(prec ) = 0.20687E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5899
1.0373 0.1425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 856.25553852
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -400534.14082861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.15918830
PAW double counting = 55910.91116273 -54234.58571256
entropy T*S EENTRO = 0.00051928
eigenvalues EBANDS = -1947.57338889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -836.84269060 eV
energy without entropy = -836.84320988 energy(sigma->0) = -836.84286369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9982
total energy-change (2. order) : 0.3404874E+03 (-0.1180386E+02)
number of electron 674.0000008 magnetization 62.7505303
augmentation part 195.6440889 magnetization 50.4862512
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 2.211955 electrons x Angstroem
Tr[quadrupol] -14403.862293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.143136 eV
added-field ion interaction 118.854341 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91153E+01 rms(broyden)= 0.91150E+01
rms(prec ) = 0.10248E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6243
1.3874 0.3328 0.1525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1472.36339909
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -400245.67157810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.63337146
PAW double counting = 57842.09945666 -56190.23098655
entropy T*S EENTRO = -0.00964809
eigenvalues EBANDS = -2486.67015010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.35530499 eV
energy without entropy = -496.34565691 energy(sigma->0) = -496.35208896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10151
total energy-change (2. order) : 0.8029410E+02 (-0.6756202E+01)
number of electron 674.0000009 magnetization 60.0689572
augmentation part 200.0751139 magnetization 49.1441828
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.373826 electrons x Angstroem
Tr[quadrupol] -14379.904132
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004088 eV
added-field ion interaction -16.740635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57584E+01 rms(broyden)= 0.57580E+01
rms(prec ) = 0.77164E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7127
1.7113 0.6510 0.3698 0.1187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.90747163
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399608.98479213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.56949437
PAW double counting = 60693.32016100 -59072.43214621
entropy T*S EENTRO = -0.03055976
eigenvalues EBANDS = -2881.54166197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.06120243 eV
energy without entropy = -416.03064267 energy(sigma->0) = -416.05101585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10313
total energy-change (2. order) : 0.2834725E+02 (-0.4037276E+01)
number of electron 674.0000008 magnetization 58.3336870
augmentation part 200.0831167 magnetization 43.4091758
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -2.283841 electrons x Angstroem
Tr[quadrupol] -14407.111945
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.152591 eV
added-field ion interaction -88.646525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40772E+01 rms(broyden)= 0.40771E+01
rms(prec ) = 0.57620E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6958
1.8595 0.5698 0.5698 0.3586 0.1216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1264.85307846
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -400249.86429562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20893264
PAW double counting = 61316.80803765 -59689.96525986
entropy T*S EENTRO = 0.00522549
eigenvalues EBANDS = -2148.89050681
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.71395742 eV
energy without entropy = -387.71918290 energy(sigma->0) = -387.71569924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10277
total energy-change (2. order) : 0.4876629E+01 (-0.2129754E+01)
number of electron 674.0000008 magnetization 56.5903364
augmentation part 199.9890566 magnetization 40.0628092
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.841854 electrons x Angstroem
Tr[quadrupol] -14419.937826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020733 eV
added-field ion interaction -27.652751 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41427E+01 rms(broyden)= 0.41423E+01
rms(prec ) = 0.52007E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6712
2.1335 0.6459 0.4490 0.4490 0.1226 0.2275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.97871024
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -400466.07606266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.39089457
PAW double counting = 61832.43728731 -60207.46178626
entropy T*S EENTRO = -0.01670232
eigenvalues EBANDS = -1988.22050002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83732850 eV
energy without entropy = -382.82062618 energy(sigma->0) = -382.83176106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9998
total energy-change (2. order) : 0.6867441E+01 (-0.6611845E+00)
number of electron 674.0000008 magnetization 55.6221183
augmentation part 200.4768451 magnetization 39.6454448
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.093758 electrons x Angstroem
Tr[quadrupol] -14412.151086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000257 eV
added-field ion interaction -2.799972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27915E+01 rms(broyden)= 0.27912E+01
rms(prec ) = 0.35219E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6503
2.0580 0.5680 0.5680 0.4886 0.4886 0.1222 0.2584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.85196587
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -400297.08011497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.05486996
PAW double counting = 62576.03090813 -60959.66794913
entropy T*S EENTRO = 0.00377180
eigenvalues EBANDS = -2164.29417025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.96988795 eV
energy without entropy = -375.97365974 energy(sigma->0) = -375.97114521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10155
total energy-change (2. order) : 0.1746356E+01 (-0.3477194E+00)
number of electron 674.0000008 magnetization 54.8867995
augmentation part 200.9550795 magnetization 38.9215757
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.328193 electrons x Angstroem
Tr[quadrupol] -14404.032234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003151 eV
added-field ion interaction 9.801101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21430E+01 rms(broyden)= 0.21429E+01
rms(prec ) = 0.27070E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6161
2.0657 0.6162 0.6162 0.4699 0.4699 0.1223 0.3277 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.45014515
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -400113.95575773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.38870517
PAW double counting = 62327.92783709 -60710.15404151
entropy T*S EENTRO = -0.00265165
eigenvalues EBANDS = -2359.00859902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.22353185 eV
energy without entropy = -374.22088020 energy(sigma->0) = -374.22264796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10200
total energy-change (2. order) :-0.2660339E-01 (-0.1455735E+00)
number of electron 674.0000008 magnetization 53.1921035
augmentation part 201.0249629 magnetization 37.5110140
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.467566 electrons x Angstroem
Tr[quadrupol] -14399.307012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006396 eV
added-field ion interaction 13.963306 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13222E+01 rms(broyden)= 0.13221E+01
rms(prec ) = 0.14773E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6411
2.1200 0.8222 0.8222 0.5406 0.4411 0.4411 0.1223 0.2614 0.1991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.60910545
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -400018.41958281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.07448942
PAW double counting = 62322.55216784 -60704.87755308
entropy T*S EENTRO = -0.01434715
eigenvalues EBANDS = -2456.30524553
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.25013524 eV
energy without entropy = -374.23578808 energy(sigma->0) = -374.24535285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10423
total energy-change (2. order) :-0.5266853E+01 (-0.1300015E+00)
number of electron 674.0000008 magnetization 50.8330109
augmentation part 201.1432166 magnetization 35.2780291
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.657575 electrons x Angstroem
Tr[quadrupol] -14393.047857
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012650 eV
added-field ion interaction 19.637721 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14142E+01 rms(broyden)= 0.14141E+01
rms(prec ) = 0.16468E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6469
2.0639 0.9135 0.9135 0.6129 0.6129 0.3874 0.3874 0.1223 0.2496 0.2059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.27726616
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399905.20134329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.12602243
PAW double counting = 62482.24935543 -60865.95054632
entropy T*S EENTRO = -0.01296544
eigenvalues EBANDS = -2575.13560751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.51698789 eV
energy without entropy = -379.50402245 energy(sigma->0) = -379.51266608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10631
total energy-change (2. order) :-0.4483571E+01 (-0.1539092E+00)
number of electron 674.0000008 magnetization 48.2127945
augmentation part 200.7504965 magnetization 32.9299125
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.830344 electrons x Angstroem
Tr[quadrupol] -14393.676064
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020170 eV
added-field ion interaction 49.571484 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11794E+01 rms(broyden)= 0.11794E+01
rms(prec ) = 0.13609E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6780
1.6307 1.6307 0.9788 0.7422 0.7422 0.4165 0.4165 0.1223 0.3209 0.2639
0.1933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.20350896
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399927.77863908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.41824712
PAW double counting = 62474.71820219 -60856.21404260
entropy T*S EENTRO = -0.01384559
eigenvalues EBANDS = -2586.46482047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.00055883 eV
energy without entropy = -383.98671324 energy(sigma->0) = -383.99594364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11124
total energy-change (2. order) :-0.5302988E+01 (-0.1945652E+00)
number of electron 674.0000008 magnetization 46.2296289
augmentation part 200.3257381 magnetization 31.4159378
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.798793 electrons x Angstroem
Tr[quadrupol] -14394.637174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018667 eV
added-field ion interaction 38.154750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84336E+00 rms(broyden)= 0.84332E+00
rms(prec ) = 0.87912E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6879
1.8946 1.8946 0.8808 0.7010 0.7010 0.6239 0.3790 0.3790 0.1223 0.2620
0.2280 0.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.78827834
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399972.33719612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.78867061
PAW double counting = 62351.47033188 -60729.92795017
entropy T*S EENTRO = -0.00709306
eigenvalues EBANDS = -2535.20941849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.30354636 eV
energy without entropy = -389.29645330 energy(sigma->0) = -389.30118201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10293
total energy-change (2. order) :-0.2547839E+01 (-0.5827174E-01)
number of electron 674.0000008 magnetization 44.1139235
augmentation part 200.3140536 magnetization 29.7606507
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.923957 electrons x Angstroem
Tr[quadrupol] -14394.024520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024975 eV
added-field ion interaction 60.673636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59972E+00 rms(broyden)= 0.59971E+00
rms(prec ) = 0.61521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6953
1.9633 1.9633 0.9363 0.6868 0.6868 0.7437 0.4188 0.4188 0.4091 0.1223
0.2562 0.2440 0.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1414.30085601
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399950.50669588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.99297691
PAW double counting = 62340.75232601 -60719.15312644
entropy T*S EENTRO = -0.01036516
eigenvalues EBANDS = -2580.35818704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.85138495 eV
energy without entropy = -391.84101979 energy(sigma->0) = -391.84792990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10785
total energy-change (2. order) :-0.3016895E+01 (-0.6046450E-01)
number of electron 674.0000008 magnetization 41.4820352
augmentation part 200.4301533 magnetization 27.9785741
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.062058 electrons x Angstroem
Tr[quadrupol] -14391.965168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032999 eV
added-field ion interaction 72.911128 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70674E+00 rms(broyden)= 0.70673E+00
rms(prec ) = 0.79471E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7156
2.1114 2.1114 0.9253 0.9253 0.7379 0.7379 0.5777 0.4030 0.4030 0.1223
0.2684 0.2684 0.2364 0.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.53032458
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399900.34035829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.84900942
PAW double counting = 62329.45778017 -60708.51699383
entropy T*S EENTRO = -0.01134407
eigenvalues EBANDS = -2642.96752840
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.86827978 eV
energy without entropy = -394.85693571 energy(sigma->0) = -394.86449842
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11402
total energy-change (2. order) :-0.2772459E+01 (-0.7747764E-01)
number of electron 674.0000008 magnetization 38.8272179
augmentation part 200.5122319 magnetization 26.3654193
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.163885 electrons x Angstroem
Tr[quadrupol] -14390.533945
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.039629 eV
added-field ion interaction 79.901592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78892E+00 rms(broyden)= 0.78892E+00
rms(prec ) = 0.91736E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7198
2.2427 2.2427 1.0454 1.0454 0.7304 0.7304 0.5591 0.3941 0.3941 0.1223
0.3383 0.2925 0.2506 0.2195 0.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1433.51415738
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399866.14327975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.07375689
PAW double counting = 62265.08184157 -60644.17304710
entropy T*S EENTRO = -0.01070490
eigenvalues EBANDS = -2685.11429362
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.64073888 eV
energy without entropy = -397.63003398 energy(sigma->0) = -397.63717058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11472
total energy-change (2. order) :-0.2265833E+01 (-0.6732991E-01)
number of electron 674.0000008 magnetization 34.5498862
augmentation part 200.4826523 magnetization 23.0062133
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.206358 electrons x Angstroem
Tr[quadrupol] -14390.194157
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.042575 eV
added-field ion interaction 82.817414 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74799E+00 rms(broyden)= 0.74798E+00
rms(prec ) = 0.87323E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7823
2.5651 2.5651 1.2885 1.2885 0.6853 0.6853 0.6443 0.6443 0.3966 0.3966
0.1223 0.3454 0.2538 0.2435 0.1901 0.2019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1436.42703421
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399857.64323728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.61043078
PAW double counting = 62190.25876750 -60568.99596086
entropy T*S EENTRO = -0.01323643
eigenvalues EBANDS = -2697.68120004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.90657148 eV
energy without entropy = -399.89333504 energy(sigma->0) = -399.90215933
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12341
total energy-change (2. order) :-0.3783559E+01 (-0.1386673E+00)
number of electron 674.0000008 magnetization 28.5388015
augmentation part 200.2944464 magnetization 18.6162176
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 1.117721 electrons x Angstroem
Tr[quadrupol] -14390.711611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.036548 eV
added-field ion interaction 70.062715 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71559E+00 rms(broyden)= 0.71558E+00
rms(prec ) = 0.84359E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8715
4.2316 2.3891 1.4539 1.4539 0.6944 0.6944 0.6830 0.6830 0.3996 0.3996
0.4293 0.1223 0.2968 0.2587 0.2367 0.1903 0.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1423.67836155
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399878.23592047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.95724848
PAW double counting = 62088.09159899 -60466.10392690
entropy T*S EENTRO = -0.02081558
eigenvalues EBANDS = -2666.18750725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.69013055 eV
energy without entropy = -403.66931496 energy(sigma->0) = -403.68319202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13003
total energy-change (2. order) :-0.4371803E+01 (-0.1990407E+00)
number of electron 674.0000008 magnetization 26.6351473
augmentation part 200.0611448 magnetization 19.4685595
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.879227 electrons x Angstroem
Tr[quadrupol] -14392.184817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022615 eV
added-field ion interaction 47.243238 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77796E+00 rms(broyden)= 0.77795E+00
rms(prec ) = 0.93672E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8403
4.3847 2.4258 1.4718 1.4718 0.6958 0.6958 0.6784 0.6784 0.3993 0.3993
0.4358 0.1223 0.2965 0.2592 0.2360 0.1904 0.1984 0.0856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.87281809
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399915.13732940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.77350990
PAW double counting = 61961.27722373 -60338.54097486
entropy T*S EENTRO = -0.02857331
eigenvalues EBANDS = -2608.40943865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.06193387 eV
energy without entropy = -408.03336056 energy(sigma->0) = -408.05240943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10940
total energy-change (2. order) :-0.6544949E+00 (-0.2035290E-01)
number of electron 674.0000008 magnetization 26.6508581
augmentation part 200.0010832 magnetization 20.3525704
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.856543 electrons x Angstroem
Tr[quadrupol] -14394.322482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021463 eV
added-field ion interaction 74.135925 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67066E+00 rms(broyden)= 0.67066E+00
rms(prec ) = 0.78323E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8155
4.3444 2.4119 1.4606 1.4606 0.6964 0.6964 0.6813 0.6813 0.4598 0.3982
0.3982 0.2916 0.1223 0.3027 0.2595 0.2345 0.2118 0.1897 0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1427.76665654
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399930.19534601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.23716370
PAW double counting = 61915.64325251 -60292.69218089
entropy T*S EENTRO = -0.02493603
eigenvalues EBANDS = -2620.58186922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.71642876 eV
energy without entropy = -408.69149273 energy(sigma->0) = -408.70811675
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10837
total energy-change (2. order) :-0.1407575E+00 (-0.1752829E-02)
number of electron 674.0000008 magnetization 26.5907004
augmentation part 200.0021246 magnetization 20.2961081
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.818848 electrons x Angstroem
Tr[quadrupol] -14393.485141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019616 eV
added-field ion interaction 53.771442 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69436E+00 rms(broyden)= 0.69436E+00
rms(prec ) = 0.82202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7772
4.3738 2.4227 1.4627 1.4627 0.6964 0.6964 0.6793 0.6793 0.4631 0.3982
0.3982 0.2874 0.1223 0.3018 0.2594 0.2349 0.2078 0.1922 0.1889 0.0169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.40402158
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399930.09335985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.12502113
PAW double counting = 61915.96512277 -60293.01903825
entropy T*S EENTRO = -0.02425765
eigenvalues EBANDS = -2600.34552665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.85718629 eV
energy without entropy = -408.83292864 energy(sigma->0) = -408.84910040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10446
total energy-change (2. order) : 0.1269400E+00 (-0.6208994E-03)
number of electron 674.0000008 magnetization 26.5206920
augmentation part 199.9940039 magnetization 20.2516164
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.870106 electrons x Angstroem
Tr[quadrupol] -14394.824743
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022148 eV
added-field ion interaction 80.501925 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63073E+00 rms(broyden)= 0.63073E+00
rms(prec ) = 0.71875E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7635
4.4845 2.4060 1.4696 1.4696 0.6973 0.6973 0.6652 0.6652 0.4866 0.3969
0.3969 0.2761 0.2761 0.1223 0.2969 0.2602 0.2349 0.2035 0.1902 0.1689
0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1434.13197139
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399932.91772017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.18662724
PAW double counting = 61912.87351931 -60289.89001112
entropy T*S EENTRO = -0.02613717
eigenvalues EBANDS = -2624.21932644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.73024632 eV
energy without entropy = -408.70410915 energy(sigma->0) = -408.72153393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.3148819E+00 (-0.1507122E-02)
number of electron 674.0000008 magnetization 26.5002307
augmentation part 199.9903608 magnetization 20.1366421
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.863287 electrons x Angstroem
Tr[quadrupol] -14394.986134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021803 eV
added-field ion interaction 92.749585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68378E+00 rms(broyden)= 0.68378E+00
rms(prec ) = 0.81710E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7957
4.7824 2.2483 1.4762 1.4762 0.7041 0.7041 0.6958 0.6958 0.6598 0.6598
0.4207 0.4207 0.3879 0.3879 0.1223 0.2692 0.2692 0.2569 0.2401 0.2401
0.1900 0.1987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1446.37997712
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399930.94961115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.02191995
PAW double counting = 61927.21711595 -60304.31709805
entropy T*S EENTRO = -0.02377833
eigenvalues EBANDS = -2638.50448436
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.04512824 eV
energy without entropy = -409.02134990 energy(sigma->0) = -409.03720212
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15872
total energy-change (2. order) :-0.3324042E+00 (-0.2296262E-01)
number of electron 674.0000008 magnetization 26.5179835
augmentation part 200.0042371 magnetization 20.2506923
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.700056 electrons x Angstroem
Tr[quadrupol] -14393.185020
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014337 eV
added-field ion interaction 79.389773 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12375E+01 rms(broyden)= 0.12375E+01
rms(prec ) = 0.16585E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7694
4.7457 2.2566 1.4835 1.4835 0.7622 0.7622 0.6955 0.6955 0.6653 0.6653
0.4220 0.4220 0.3831 0.3831 0.1223 0.2717 0.2717 0.2580 0.2408 0.2408
0.1900 0.1984 0.0766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1433.02763093
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399921.71724695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.74740624
PAW double counting = 61979.76130312 -60357.28030046
entropy T*S EENTRO = -0.01867435
eigenvalues EBANDS = -2635.02848159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.37753241 eV
energy without entropy = -409.35885806 energy(sigma->0) = -409.37130763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11540
total energy-change (2. order) : 0.1652387E+01 (-0.1498584E-02)
number of electron 674.0000008 magnetization 26.3857569
augmentation part 200.0051715 magnetization 20.1297571
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.603999 electrons x Angstroem
Tr[quadrupol] -14391.908926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010673 eV
added-field ion interaction 46.871295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13844E+01 rms(broyden)= 0.13844E+01
rms(prec ) = 0.18776E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7439
4.7593 2.2402 1.4807 1.4807 0.7764 0.7764 0.6949 0.6949 0.6662 0.6662
0.4267 0.4267 0.3784 0.3784 0.2798 0.2798 0.1223 0.2590 0.2412 0.2412
0.1900 0.1982 0.0642 0.1330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.51281730
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399921.32138346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.75222904
PAW double counting = 61983.67670735 -60361.21545565
entropy T*S EENTRO = -0.01753585
eigenvalues EBANDS = -2603.24335516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.72514579 eV
energy without entropy = -407.70760993 energy(sigma->0) = -407.71930050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13207
total energy-change (2. order) :-0.2513474E+00 (-0.3949365E-02)
number of electron 674.0000008 magnetization 26.2344171
augmentation part 200.0384459 magnetization 19.8673340
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.542774 electrons x Angstroem
Tr[quadrupol] -14390.239130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008619 eV
added-field ion interaction 32.403562 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17023E+01 rms(broyden)= 0.17023E+01
rms(prec ) = 0.23361E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7547
4.9039 2.2013 1.4494 1.4494 0.7829 0.7829 0.5692 0.6924 0.6924 0.6556
0.6556 0.4481 0.4077 0.4077 0.3771 0.3771 0.1223 0.3125 0.2684 0.2198
0.2198 0.2408 0.2408 0.1900 0.1994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.04713862
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399905.23938339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.43233881
PAW double counting = 61992.33796083 -60370.07946530
entropy T*S EENTRO = -0.01987078
eigenvalues EBANDS = -2605.58604261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.97649317 eV
energy without entropy = -407.95662239 energy(sigma->0) = -407.96986958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13918
total energy-change (2. order) :-0.9640464E+00 (-0.5196609E-02)
number of electron 674.0000008 magnetization 25.6148774
augmentation part 200.0408225 magnetization 18.9853593
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.457774 electrons x Angstroem
Tr[quadrupol] -14389.372858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006131 eV
added-field ion interaction 23.231627 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20034E+01 rms(broyden)= 0.20034E+01
rms(prec ) = 0.27811E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7612
5.2329 2.1768 1.4442 1.4442 0.8886 0.7660 0.7660 0.6931 0.6931 0.6248
0.6248 0.4438 0.4438 0.4853 0.4018 0.4018 0.1223 0.3224 0.2554 0.2554
0.2669 0.2368 0.2368 0.1900 0.1989 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.87769146
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399890.81860975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.84000514
PAW double counting = 61996.03320773 -60373.91290647
entropy T*S EENTRO = -0.01645773
eigenvalues EBANDS = -2612.07430058
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.94053956 eV
energy without entropy = -408.92408183 energy(sigma->0) = -408.93505365
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14621
total energy-change (2. order) :-0.5116217E+00 (-0.1238276E-01)
number of electron 674.0000008 magnetization 23.7958675
augmentation part 200.0317587 magnetization 17.2519141
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.451852 electrons x Angstroem
Tr[quadrupol] -14389.763516
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005973 eV
added-field ion interaction 21.582938 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19804E+01 rms(broyden)= 0.19804E+01
rms(prec ) = 0.27282E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7973
6.0410 2.2198 1.1467 1.4732 1.4732 0.6924 0.6924 0.7177 0.7177 0.5883
0.5883 0.6263 0.6263 0.4944 0.4944 0.3614 0.3614 0.1223 0.2940 0.2940
0.2557 0.2416 0.2314 0.2314 0.1900 0.2012 0.1496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.22916044
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399892.30656968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.31175329
PAW double counting = 61983.53332942 -60361.45381570
entropy T*S EENTRO = -0.01881431
eigenvalues EBANDS = -2608.87803533
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.45216123 eV
energy without entropy = -409.43334691 energy(sigma->0) = -409.44588979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16764
total energy-change (2. order) : 0.6324241E-01 (-0.5006642E-01)
number of electron 674.0000008 magnetization 22.0330774
augmentation part 200.0098902 magnetization 16.0629052
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.430897 electrons x Angstroem
Tr[quadrupol] -14392.045521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005432 eV
added-field ion interaction 19.296360 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16163E+01 rms(broyden)= 0.16163E+01
rms(prec ) = 0.21703E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8196
6.7562 2.2686 1.2965 1.4602 1.4602 0.8609 0.8609 0.6103 0.6103 0.6306
0.6306 0.6523 0.6523 0.4970 0.4970 0.3664 0.3664 0.1223 0.3028 0.3028
0.2738 0.2373 0.2373 0.2267 0.2267 0.1900 0.2012 0.1520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.94312291
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399915.07287152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.15058332
PAW double counting = 61932.48363755 -60310.22678505
entropy T*S EENTRO = -0.01920234
eigenvalues EBANDS = -2582.77823435
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.38891882 eV
energy without entropy = -409.36971649 energy(sigma->0) = -409.38251804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16570
total energy-change (2. order) :-0.9463156E+00 (-0.3443057E-01)
number of electron 674.0000008 magnetization 20.9759784
augmentation part 200.0417367 magnetization 15.3467155
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.467628 electrons x Angstroem
Tr[quadrupol] -14394.832998
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006397 eV
added-field ion interaction 34.893437 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12132E+01 rms(broyden)= 0.12132E+01
rms(prec ) = 0.15756E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8455
7.4409 2.2525 1.4228 1.4735 1.4735 1.0147 1.0147 0.6674 0.6674 0.5563
0.5563 0.6792 0.6792 0.4873 0.4873 0.3818 0.3818 0.3919 0.1223 0.3263
0.2690 0.2690 0.2715 0.1900 0.2320 0.2320 0.2283 0.2024 0.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.53923473
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399924.63647356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.28409264
PAW double counting = 61869.18803084 -60246.61317609
entropy T*S EENTRO = -0.00781797
eigenvalues EBANDS = -2588.21995571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.33523446 eV
energy without entropy = -410.32741649 energy(sigma->0) = -410.33262847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15823
total energy-change (2. order) :-0.1812134E+01 (-0.1904811E-01)
number of electron 674.0000008 magnetization 20.7102414
augmentation part 200.0520613 magnetization 15.5162784
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.580431 electrons x Angstroem
Tr[quadrupol] -14396.583697
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009856 eV
added-field ion interaction 53.701328 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95741E+00 rms(broyden)= 0.95739E+00
rms(prec ) = 0.11082E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8450
7.6343 2.2333 1.4987 1.4908 1.4908 1.1281 1.1281 0.6820 0.6820 0.5457
0.5457 0.6831 0.6831 0.4751 0.4751 0.4005 0.4005 0.3774 0.3774 0.1223
0.2922 0.2922 0.2618 0.2307 0.2307 0.2332 0.1900 0.2027 0.2115 0.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.34366655
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399926.75259295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.81975422
PAW double counting = 61845.04843771 -60222.16574311
entropy T*S EENTRO = -0.00751927
eigenvalues EBANDS = -2604.56420205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.14736826 eV
energy without entropy = -412.13984899 energy(sigma->0) = -412.14486183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14271
total energy-change (2. order) : 0.1742603E+00 (-0.5583327E-02)
number of electron 674.0000008 magnetization 20.6657727
augmentation part 200.0556191 magnetization 15.8349843
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.578857 electrons x Angstroem
Tr[quadrupol] -14396.077329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009803 eV
added-field ion interaction 31.103561 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93683E+00 rms(broyden)= 0.93682E+00
rms(prec ) = 0.99469E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8247
7.7139 2.2350 1.4193 1.4743 1.4743 1.0791 1.0791 0.5600 0.5600 0.6748
0.6748 0.6808 0.6808 0.3112 0.4922 0.4922 0.3820 0.3820 0.3928 0.3928
0.1223 0.2861 0.2861 0.2590 0.2373 0.2335 0.2335 0.1900 0.2152 0.2025
0.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.74595368
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399925.47136593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.75145772
PAW double counting = 61845.60870395 -60222.62532835
entropy T*S EENTRO = -0.00881961
eigenvalues EBANDS = -2583.10454009
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.97310800 eV
energy without entropy = -411.96428838 energy(sigma->0) = -411.97016812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11761
total energy-change (2. order) :-0.6507025E-01 (-0.2104940E-02)
number of electron 674.0000008 magnetization 19.5026252
augmentation part 200.0621908 magnetization 14.3641614
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.471763 electrons x Angstroem
Tr[quadrupol] -14395.399090
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006511 eV
added-field ion interaction 16.903751 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96991E+00 rms(broyden)= 0.96991E+00
rms(prec ) = 0.11133E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8901
9.1341 2.1662 1.3028 1.3028 1.4439 1.4439 1.1912 1.1912 0.5690 0.5690
0.6808 0.6808 0.7031 0.5129 0.5129 0.5606 0.5606 0.5657 0.3733 0.3733
0.1223 0.2883 0.2883 0.2496 0.2496 0.2467 0.2373 0.2233 0.1900 0.2027
0.1959 0.1499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.54943524
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399927.65906223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.88369494
PAW double counting = 61842.69818925 -60219.78111962
entropy T*S EENTRO = -0.00773734
eigenvalues EBANDS = -2566.85240911
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.03817825 eV
energy without entropy = -412.03044091 energy(sigma->0) = -412.03559914
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16063
total energy-change (2. order) :-0.1661149E+01 (-0.2326031E-01)
number of electron 674.0000008 magnetization 17.0317337
augmentation part 200.0436550 magnetization 12.1664970
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.281783 electrons x Angstroem
Tr[quadrupol] -14396.093203
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002323 eV
added-field ion interaction 5.892919 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88705E+00 rms(broyden)= 0.88704E+00
rms(prec ) = 0.10865E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9882
11.7881 1.7206 1.7206 2.0399 1.5792 1.5792 1.1698 1.1698 0.5697 0.5697
0.6810 0.6810 0.6828 0.6828 0.6247 0.6247 0.5287 0.5287 0.3730 0.3730
0.1223 0.3046 0.2840 0.2840 0.2581 0.2581 0.2314 0.2314 0.2246 0.1900
0.2024 0.1833 0.1499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.54279082
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399955.90325796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.41212271
PAW double counting = 61838.28640800 -60215.57542697
entropy T*S EENTRO = -0.00853175
eigenvalues EBANDS = -2527.58426265
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.69932714 eV
energy without entropy = -413.69079539 energy(sigma->0) = -413.69648323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16539
total energy-change (2. order) :-0.9606481E+00 (-0.3636672E-01)
number of electron 674.0000008 magnetization 15.4774562
augmentation part 200.0186959 magnetization 11.2165567
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.038191 electrons x Angstroem
Tr[quadrupol] -14398.926241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction -0.570799 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81618E+00 rms(broyden)= 0.81617E+00
rms(prec ) = 0.10809E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0120
12.8130 1.8910 1.8910 1.9381 1.7622 1.7622 1.0631 1.0631 0.5698 0.5698
0.6763 0.6763 0.6964 0.6964 0.5888 0.5888 0.5350 0.5350 0.4243 0.3725
0.3725 0.1223 0.3271 0.2671 0.2671 0.2635 0.2635 0.2342 0.2262 0.2262
0.1900 0.2021 0.1837 0.1499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.08135369
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -400009.52276805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.64297002
PAW double counting = 61842.35274497 -60220.15951702
entropy T*S EENTRO = -0.00839257
eigenvalues EBANDS = -2467.17719695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65997525 eV
energy without entropy = -414.65158269 energy(sigma->0) = -414.65717773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16863
total energy-change (2. order) :-0.1469824E+01 (-0.4426958E-01)
number of electron 674.0000008 magnetization 13.9440712
augmentation part 199.9843571 magnetization 9.8609450
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.475899 electrons x Angstroem
Tr[quadrupol] -14400.451102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006626 eV
added-field ion interaction -8.532569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14793E+01 rms(broyden)= 0.14793E+01
rms(prec ) = 0.21206E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0148
13.4587 1.9394 1.9394 1.9159 1.8224 1.8224 1.0250 1.0250 0.5701 0.5701
0.6736 0.6736 0.6694 0.6694 0.6437 0.5695 0.5695 0.4578 0.4578 0.4311
0.3746 0.3746 0.1223 0.2855 0.2855 0.2545 0.2545 0.2551 0.2285 0.2285
0.2255 0.1900 0.2023 0.1826 0.1499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.11300074
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -400048.54518733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.00588444
PAW double counting = 61860.34136421 -60238.71286154
entropy T*S EENTRO = 0.00024899
eigenvalues EBANDS = -2421.46307959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.12979943 eV
energy without entropy = -416.13004842 energy(sigma->0) = -416.12988242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14171
total energy-change (2. order) : 0.5596471E+00 (-0.7414159E-02)
number of electron 674.0000008 magnetization 12.6138452
augmentation part 199.9863870 magnetization 9.1988218
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.645673 electrons x Angstroem
Tr[quadrupol] -14401.554370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012196 eV
added-field ion interaction -11.576521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16828E+01 rms(broyden)= 0.16828E+01
rms(prec ) = 0.24261E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0297
14.2143 1.9703 1.9703 1.9013 1.9013 1.8896 1.0334 1.0334 0.5707 0.5707
0.6939 0.6939 0.7348 0.6254 0.6254 0.5885 0.5885 0.5193 0.5193 0.4894
0.3736 0.3736 0.1223 0.3078 0.3078 0.2581 0.2581 0.2683 0.2548 0.2383
0.2236 0.2236 0.1900 0.2020 0.1834 0.1499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.06347748
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -400067.16081586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.27424704
PAW double counting = 61844.57753768 -60223.08545041
entropy T*S EENTRO = 0.00063829
eigenvalues EBANDS = -2400.37061716
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.57015229 eV
energy without entropy = -415.57079058 energy(sigma->0) = -415.57036505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11933
total energy-change (2. order) : 0.4220319E-01 (-0.2128552E-02)
number of electron 674.0000008 magnetization 11.6762730
augmentation part 199.9889562 magnetization 8.6723598
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.709398 electrons x Angstroem
Tr[quadrupol] -14402.527678
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014722 eV
added-field ion interaction -12.719072 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16797E+01 rms(broyden)= 0.16797E+01
rms(prec ) = 0.24247E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0334
14.7047 1.9879 1.9879 1.9489 1.9489 1.8657 1.0409 1.0409 0.7454 0.7454
0.5710 0.5710 0.6799 0.6799 0.7339 0.6274 0.6274 0.5044 0.5044 0.5151
0.3737 0.3737 0.3727 0.1223 0.3060 0.2656 0.2656 0.2613 0.2613 0.2336
0.2274 0.2274 0.1499 0.2022 0.1900 0.1853 0.1853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.91840093
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -400079.32875963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.27037117
PAW double counting = 61834.96278143 -60213.50295384
entropy T*S EENTRO = 0.00189640
eigenvalues EBANDS = -2386.98051621
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.52794910 eV
energy without entropy = -415.52984551 energy(sigma->0) = -415.52858124
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11144
total energy-change (2. order) : 0.2118849E+00 (-0.1232205E-02)
number of electron 674.0000008 magnetization 10.2318424
augmentation part 199.9830634 magnetization 7.4513141
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.721659 electrons x Angstroem
Tr[quadrupol] -14403.257883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015236 eV
added-field ion interaction -12.938896 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15981E+01 rms(broyden)= 0.15981E+01
rms(prec ) = 0.23072E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0292
15.0451 1.9984 1.9984 1.9716 1.9716 1.8515 1.0398 1.0398 0.8542 0.8542
0.5708 0.5708 0.6770 0.6770 0.7269 0.6489 0.6489 0.5019 0.5019 0.5321
0.3740 0.3740 0.4062 0.1223 0.3099 0.2714 0.2714 0.2577 0.2577 0.2328
0.2328 0.2300 0.1900 0.2023 0.2072 0.1826 0.1499 0.1547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.69806347
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -400087.55383920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.15033549
PAW double counting = 61832.93805990 -60211.48169914
entropy T*S EENTRO = 0.00118665
eigenvalues EBANDS = -2378.19900203
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.31606422 eV
energy without entropy = -415.31725087 energy(sigma->0) = -415.31645977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12534
total energy-change (2. order) : 0.4811614E+00 (-0.2979340E-02)
number of electron 674.0000008 magnetization 8.8615400
augmentation part 199.9604226 magnetization 6.5771738
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.708668 electrons x Angstroem
Tr[quadrupol] -14404.441932
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014692 eV
added-field ion interaction -12.705977 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13438E+01 rms(broyden)= 0.13438E+01
rms(prec ) = 0.19437E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0312
15.5030 2.0095 2.0095 1.9857 1.9857 1.8352 0.9582 0.9582 1.0380 1.0380
0.5706 0.5706 0.6761 0.6761 0.7018 0.6545 0.6545 0.5510 0.5081 0.5081
0.3702 0.3702 0.3544 0.3544 0.3263 0.3263 0.1223 0.2599 0.2599 0.2564
0.2564 0.2366 0.2246 0.2246 0.2020 0.1900 0.1831 0.1499 0.1548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.93152613
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -400099.82692268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.86483912
PAW double counting = 61828.70271408 -60207.17804850
entropy T*S EENTRO = -0.00235948
eigenvalues EBANDS = -2365.45748215
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.83490284 eV
energy without entropy = -414.83254336 energy(sigma->0) = -414.83411635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12468
total energy-change (2. order) : 0.1824750E+00 (-0.2653662E-02)
number of electron 674.0000008 magnetization 6.8479853
augmentation part 199.9445048 magnetization 5.1630133
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.705477 electrons x Angstroem
Tr[quadrupol] -14405.488086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014560 eV
added-field ion interaction -16.858512 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11075E+01 rms(broyden)= 0.11075E+01
rms(prec ) = 0.16053E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0942
17.5169 2.0234 2.0234 2.0432 2.0432 1.7938 1.1841 1.1841 1.1037 1.1037
0.5705 0.5705 0.7829 0.7829 0.6670 0.6670 0.5864 0.5864 0.5695 0.5695
0.5113 0.5113 0.3733 0.3733 0.3599 0.1223 0.2914 0.2663 0.2663 0.2637
0.2637 0.2400 0.2400 0.2199 0.2199 0.2019 0.1900 0.1833 0.1499 0.1490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.77912284
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -400108.22148312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.43612557
PAW double counting = 61828.50403573 -60206.95835190
entropy T*S EENTRO = 0.00778532
eigenvalues EBANDS = -2352.33049288
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65242781 eV
energy without entropy = -414.66021312 energy(sigma->0) = -414.65502291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13045
total energy-change (2. order) :-0.4166551E+00 (-0.3423130E-02)
number of electron 674.0000008 magnetization 4.5866058
augmentation part 199.9811520 magnetization 3.3683200
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.739934 electrons x Angstroem
Tr[quadrupol] -14406.593059
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016017 eV
added-field ion interaction -19.889585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10208E+01 rms(broyden)= 0.10208E+01
rms(prec ) = 0.14786E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1489
19.5291 2.0282 2.0282 2.2779 2.2779 1.7329 1.2797 1.2797 1.1457 1.1457
0.8596 0.8596 0.5705 0.5705 0.6736 0.6736 0.6194 0.6194 0.5953 0.5953
0.5078 0.5078 0.4222 0.3733 0.3733 0.1223 0.3170 0.2746 0.2746 0.2608
0.2608 0.2629 0.2373 0.2373 0.2183 0.2183 0.2018 0.1900 0.1834 0.1499
0.1489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.74659254
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -400111.81662144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68248287
PAW double counting = 61810.99183533 -60189.53492677
entropy T*S EENTRO = 0.01523270
eigenvalues EBANDS = -2345.28450883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.06908295 eV
energy without entropy = -415.08431565 energy(sigma->0) = -415.07416052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13607
total energy-change (2. order) :-0.3163324E+00 (-0.4501636E-02)
number of electron 674.0000008 magnetization 3.1466955
augmentation part 200.0068657 magnetization 2.3965784
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.766246 electrons x Angstroem
Tr[quadrupol] -14407.978333
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017176 eV
added-field ion interaction -22.883044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86491E+00 rms(broyden)= 0.86491E+00
rms(prec ) = 0.12513E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1821
21.1208 2.5030 2.5030 2.0285 2.0285 1.7249 1.2595 1.2595 1.0774 1.0774
0.9750 0.9750 0.5705 0.5705 0.6746 0.6746 0.6366 0.6366 0.6474 0.5826
0.5052 0.5052 0.4880 0.3735 0.3735 0.3660 0.1223 0.2928 0.2928 0.2606
0.2606 0.2650 0.2378 0.2355 0.2355 0.2178 0.2178 0.1900 0.2018 0.1836
0.1499 0.1487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.75197486
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -400118.05279973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.91539844
PAW double counting = 61803.76397727 -60182.40993609
entropy T*S EENTRO = 0.01064400
eigenvalues EBANDS = -2335.49550476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.38541536 eV
energy without entropy = -415.39605936 energy(sigma->0) = -415.38896336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12338
total energy-change (2. order) :-0.1101020E+00 (-0.2446290E-02)
number of electron 674.0000008 magnetization 2.5105577
augmentation part 200.0100717 magnetization 2.1413217
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.748862 electrons x Angstroem
Tr[quadrupol] -14408.924935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016406 eV
added-field ion interaction -22.363899 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68353E+00 rms(broyden)= 0.68353E+00
rms(prec ) = 0.98828E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1756
21.6085 2.5099 2.5099 2.0281 2.0281 1.7328 1.2893 1.2893 1.0689 1.0689
0.9972 0.9972 0.5706 0.5706 0.6743 0.6743 0.6545 0.6545 0.6086 0.6086
0.5013 0.5013 0.4225 0.4225 0.3736 0.3736 0.1223 0.3284 0.3044 0.2661
0.2661 0.2630 0.2428 0.2428 0.2341 0.2341 0.2172 0.2172 0.2018 0.1900
0.1836 0.1499 0.1488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.27189048
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -400122.59977034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.42607594
PAW double counting = 61807.24597275 -60185.90695082
entropy T*S EENTRO = 0.00623032
eigenvalues EBANDS = -2331.06979633
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.49551737 eV
energy without entropy = -415.50174769 energy(sigma->0) = -415.49759414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10713
total energy-change (2. order) :-0.1657148E+00 (-0.6229402E-03)
number of electron 674.0000008 magnetization 1.8963954
augmentation part 200.0143938 magnetization 1.6994547
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.740100 electrons x Angstroem
Tr[quadrupol] -14409.210721
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016024 eV
added-field ion interaction -22.102213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61580E+00 rms(broyden)= 0.61580E+00
rms(prec ) = 0.89030E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1682
21.8095 2.4926 2.4926 2.0275 2.0275 1.7254 1.3904 1.3904 1.0415 1.0415
0.9725 0.9725 0.5706 0.5706 0.6742 0.6742 0.6744 0.6744 0.5957 0.5957
0.5091 0.5091 0.4869 0.4869 0.4191 0.3733 0.3733 0.1223 0.3373 0.2854
0.2854 0.2592 0.2592 0.2664 0.1900 0.2364 0.2364 0.2018 0.2265 0.2196
0.2196 0.1836 0.1499 0.1488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.53395787
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -400123.68419141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.13006657
PAW double counting = 61808.19675887 -60186.87391780
entropy T*S EENTRO = 0.00515637
eigenvalues EBANDS = -2330.09989329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.66123219 eV
energy without entropy = -415.66638856 energy(sigma->0) = -415.66295098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11123
total energy-change (2. order) :-0.4901202E-01 (-0.6964120E-03)
number of electron 674.0000008 magnetization 1.9492936
augmentation part 200.0219293 magnetization 1.9042709
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.722343 electrons x Angstroem
Tr[quadrupol] -14409.338666
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015265 eV
added-field ion interaction -21.571942 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54753E+00 rms(broyden)= 0.54753E+00
rms(prec ) = 0.79141E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1706
20.5009 1.7591 1.7591 2.3566 2.3566 1.5934 1.5934 1.1416 1.1416 0.7688
0.7688 0.8274 0.8274 0.6760 0.6760 0.5827 0.5827 0.5893 0.5893 0.5312
0.3858 0.3858 0.0589 0.4233 0.3792 0.3410 0.3410 0.3075 0.1488 0.1503
0.2817 0.2638 0.2524 0.2398 0.2341 0.2213 0.2125 0.1989 0.1903 0.1835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.06498826
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -400122.14564814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.96146316
PAW double counting = 61810.00126939 -60188.70008638
entropy T*S EENTRO = 0.00403695
eigenvalues EBANDS = -2332.02709810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.71024421 eV
energy without entropy = -415.71428116 energy(sigma->0) = -415.71158986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15232
total energy-change (2. order) :-0.3765292E+00 (-0.8809479E-02)
number of electron 674.0000008 magnetization 0.4307590
augmentation part 200.0514751 magnetization 0.4122407
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.519330 electrons x Angstroem
Tr[quadrupol] -14407.191575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007890 eV
added-field ion interaction -18.608150 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48993E+00 rms(broyden)= 0.48993E+00
rms(prec ) = 0.70218E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2349
22.9905 1.8231 1.8231 2.4113 2.4113 1.8993 1.8993 1.1258 1.1258 0.7611
0.7611 0.8547 0.8547 0.6613 0.6613 0.6467 0.6467 0.5616 0.5616 0.5472
0.4000 0.4000 0.0504 0.4420 0.4420 0.3579 0.3213 0.3213 0.1488 0.1500
0.2948 0.2825 0.2640 0.1836 0.1903 0.1994 0.2093 0.2489 0.2216 0.2408
0.2341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.03615495
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -400074.58867022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.36202196
PAW double counting = 61887.05585066 -60266.21621492
entropy T*S EENTRO = 0.00184242
eigenvalues EBANDS = -2381.86858889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08677339 eV
energy without entropy = -416.08861581 energy(sigma->0) = -416.08738753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15247
total energy-change (2. order) :-0.3469240E+00 (-0.8094328E-02)
number of electron 674.0000008 magnetization 0.6446802
augmentation part 200.1083547 magnetization 0.8347273
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.382635 electrons x Angstroem
Tr[quadrupol] -14406.915823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004283 eV
added-field ion interaction -14.851850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18477E+00 rms(broyden)= 0.18474E+00
rms(prec ) = 0.24085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2347
23.3706 1.8441 1.8441 2.7383 2.0153 2.0153 2.1160 1.1182 1.1182 0.7591
0.7591 0.8471 0.8471 0.7621 0.7621 0.6685 0.6685 0.5627 0.5627 0.4014
0.4014 0.5061 0.5061 0.4695 0.0512 0.3725 0.3173 0.3173 0.3108 0.1488
0.1501 0.2872 0.2638 0.2507 0.2507 0.1836 0.1905 0.1989 0.2103 0.2218
0.2357 0.2341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.79606173
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -400050.52731834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.63349164
PAW double counting = 61882.51344928 -60261.70847986
entropy T*S EENTRO = 0.00283208
eigenvalues EBANDS = -2409.27456456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43369739 eV
energy without entropy = -416.43652947 energy(sigma->0) = -416.43464142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11442
total energy-change (2. order) :-0.4246981E+00 (-0.8377522E-03)
number of electron 674.0000008 magnetization 0.5521866
augmentation part 200.1294798 magnetization 0.6283188
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.350038 electrons x Angstroem
Tr[quadrupol] -14406.129467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003584 eV
added-field ion interaction -15.675345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18322E+00 rms(broyden)= 0.18322E+00
rms(prec ) = 0.24842E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2500
24.0923 3.1246 1.7748 1.7748 2.1812 2.1812 1.8689 1.1272 1.1272 0.7466
0.7466 0.8878 0.8878 0.8381 0.8381 0.6817 0.6817 0.6219 0.5624 0.5624
0.4976 0.4976 0.3706 0.3706 0.0617 0.3855 0.3855 0.3873 0.3399 0.3102
0.1488 0.1500 0.2878 0.2638 0.2542 0.2542 0.1837 0.1905 0.1986 0.2104
0.2218 0.2366 0.2343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.97326546
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -400032.43240065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.13872530
PAW double counting = 61876.93840227 -60256.18872463
entropy T*S EENTRO = 0.00193048
eigenvalues EBANDS = -2426.42042432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85839546 eV
energy without entropy = -416.86032594 energy(sigma->0) = -416.85903895
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12557
total energy-change (2. order) :-0.1782622E+00 (-0.1867444E-02)
number of electron 674.0000008 magnetization 0.3141331
augmentation part 200.1686492 magnetization 0.3410961
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.255686 electrons x Angstroem
Tr[quadrupol] -14405.177778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001913 eV
added-field ion interaction -12.212986 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10205E+00 rms(broyden)= 0.10204E+00
rms(prec ) = 0.12547E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2552
24.6601 3.4287 1.6917 1.6917 2.2701 2.2701 1.7544 1.1332 1.1332 0.7510
0.7510 0.8823 0.8823 0.8444 0.8444 0.8708 0.7168 0.7168 0.5490 0.5490
0.5173 0.5173 0.3557 0.3557 0.0749 0.4024 0.4024 0.4111 0.3552 0.3297
0.1488 0.1504 0.2978 0.2890 0.2634 0.2485 0.2485 0.1838 0.1906 0.2025
0.2025 0.2220 0.2336 0.2328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.43729682
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -400004.78730839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81683541
PAW double counting = 61867.42164759 -60246.70917555
entropy T*S EENTRO = 0.00193725
eigenvalues EBANDS = -2457.34872140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03665762 eV
energy without entropy = -417.03859487 energy(sigma->0) = -417.03730337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11624
total energy-change (2. order) :-0.1977879E+00 (-0.8536760E-03)
number of electron 674.0000008 magnetization 0.0257920
augmentation part 200.1759115 magnetization 0.0788589
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.168675 electrons x Angstroem
Tr[quadrupol] -14404.125315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000832 eV
added-field ion interaction -7.553566 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71944E-01 rms(broyden)= 0.71940E-01
rms(prec ) = 0.76505E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1851
19.8574 3.0769 1.9218 1.9218 1.7713 1.7713 1.5056 1.5056 1.1628 1.1628
1.0468 0.6493 0.6493 0.6122 0.6122 0.7413 0.6427 0.6427 0.5724 0.5724
0.4892 0.0378 0.4016 0.3760 0.2311 0.2311 0.1462 0.1489 0.3209 0.3025
0.3025 0.1840 0.2737 0.1973 0.2137 0.2137 0.2578 0.2198 0.2244 0.2340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.09779701
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399979.49073467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.53966875
PAW double counting = 61867.22587083 -60246.50880373
entropy T*S EENTRO = 0.00211588
eigenvalues EBANDS = -2487.23119025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23444553 eV
energy without entropy = -417.23656141 energy(sigma->0) = -417.23515083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11524
total energy-change (2. order) :-0.1505969E+00 (-0.8010987E-03)
number of electron 674.0000008 magnetization -0.1881407
augmentation part 200.1787476 magnetization -0.0863575
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.143931 electrons x Angstroem
Tr[quadrupol] -14403.184295
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000606 eV
added-field ion interaction -12.457560 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47221E-01 rms(broyden)= 0.47218E-01
rms(prec ) = 0.50519E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2019
20.5123 3.0473 2.0201 2.0201 1.9213 1.9213 1.6377 1.6377 1.1921 1.1921
1.0817 0.6387 0.6387 0.6237 0.6237 0.6415 0.6415 0.6726 0.6726 0.5494
0.5494 0.0333 0.4178 0.2135 0.2135 0.3786 0.3619 0.1467 0.1491 0.3143
0.3018 0.2809 0.2809 0.1839 0.1954 0.2212 0.2212 0.2188 0.2188 0.2343
0.2560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.19402858
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399961.44603462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33772941
PAW double counting = 61865.83017062 -60245.04810112
entropy T*S EENTRO = 0.00241206
eigenvalues EBANDS = -2500.38607804
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38504248 eV
energy without entropy = -417.38745454 energy(sigma->0) = -417.38584650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10721
total energy-change (2. order) :-0.5244650E-01 (-0.2873552E-03)
number of electron 674.0000008 magnetization -0.2647372
augmentation part 200.1775654 magnetization -0.1232289
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.103949 electrons x Angstroem
Tr[quadrupol] -14402.268793
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000316 eV
added-field ion interaction -11.167993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39997E-01 rms(broyden)= 0.39996E-01
rms(prec ) = 0.42851E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2107
21.3059 2.9469 2.0983 2.0983 1.9953 1.9953 1.6808 1.6808 1.1812 1.1812
1.0480 0.7799 0.7799 0.6411 0.6411 0.6292 0.6292 0.6289 0.6289 0.5341
0.5341 0.0332 0.4440 0.3723 0.3723 0.3820 0.2110 0.2110 0.3105 0.1471
0.1491 0.2960 0.2761 0.1839 0.1951 0.2245 0.2245 0.2186 0.2186 0.2345
0.2554 0.2535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.48388630
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399943.96498593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25667632
PAW double counting = 61866.59288016 -60245.77277958
entropy T*S EENTRO = 0.00204710
eigenvalues EBANDS = -2519.16604399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43748898 eV
energy without entropy = -417.43953608 energy(sigma->0) = -417.43817135
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10640
total energy-change (2. order) :-0.1511182E-01 (-0.1899746E-03)
number of electron 674.0000008 magnetization -0.2449485
augmentation part 200.1776594 magnetization -0.0941460
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 -0.064154 electrons x Angstroem
Tr[quadrupol] -14401.815681
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000120 eV
added-field ion interaction -7.466834 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28811E-01 rms(broyden)= 0.28809E-01
rms(prec ) = 0.32961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2045
21.4959 2.9310 2.0842 2.0842 2.1996 2.1996 1.5241 1.5241 1.1638 1.1638
1.0727 1.0727 0.6545 0.6545 0.7978 0.6068 0.6068 0.6189 0.6189 0.5142
0.5142 0.0349 0.4820 0.4820 0.4247 0.3771 0.2096 0.2096 0.1491 0.1472
0.3123 0.3123 0.2927 0.1839 0.2760 0.1954 0.2171 0.2171 0.2181 0.2181
0.2564 0.2441 0.2337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.18524103
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399933.12997560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22116294
PAW double counting = 61867.52555203 -60246.67740224
entropy T*S EENTRO = 0.00206799
eigenvalues EBANDS = -2533.71007759
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45260080 eV
energy without entropy = -417.45466880 energy(sigma->0) = -417.45329013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10715
total energy-change (2. order) :-0.2476386E-01 (-0.1610182E-03)
number of electron 674.0000008 magnetization -0.0721299
augmentation part 200.1765148 magnetization 0.0706693
DIPCOR: dipole corrections for dipol
direction 3 min pos 284,
dipolmoment 0.000000 0.000000 -0.021802 electrons x Angstroem
Tr[quadrupol] -14401.467953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -2.667627 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39770E-01 rms(broyden)= 0.39768E-01
rms(prec ) = 0.58472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2032
21.3081 2.9561 2.6115 2.6115 2.0098 2.0098 1.3869 1.3869 1.2041 1.2041
1.1740 1.1740 0.8002 0.6451 0.6451 0.6372 0.6372 0.6535 0.6535 0.5870
0.5870 0.5038 0.5038 0.0369 0.4208 0.3729 0.3582 0.2050 0.2050 0.1490
0.1478 0.3139 0.3021 0.1837 0.2865 0.2755 0.1947 0.2177 0.2177 0.2567
0.2192 0.2192 0.2367 0.2337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.98455390
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399923.42784242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17681030
PAW double counting = 61870.30740141 -60249.44765393
entropy T*S EENTRO = 0.00190448
eigenvalues EBANDS = -2548.20336905
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47736467 eV
energy without entropy = -417.47926915 energy(sigma->0) = -417.47799949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10467
total energy-change (2. order) :-0.1631770E-01 (-0.6784776E-04)
number of electron 674.0000008 magnetization 0.2139646
augmentation part 200.1734760 magnetization 0.3096863
DIPCOR: dipole corrections for dipol
direction 3 min pos 285,
dipolmoment 0.000000 0.000000 0.012051 electrons x Angstroem
Tr[quadrupol] -14401.031423
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 1.510502 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39872E-01 rms(broyden)= 0.39872E-01
rms(prec ) = 0.59279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9975
11.4593 3.3835 2.1722 2.1722 2.4537 1.6760 1.5192 1.5192 1.0771 1.0771
0.6541 0.6541 0.7885 0.7885 0.7463 0.7463 0.5626 0.5626 0.5117 0.4314
0.4314 0.0194 0.4169 0.3831 0.2142 0.2142 0.1460 0.1489 0.3257 0.3020
0.2915 0.1840 0.1970 0.2657 0.2229 0.2229 0.2503 0.2503 0.2238 0.2347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.16269281
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399914.37916820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14658349
PAW double counting = 61874.03384169 -60253.17719439
entropy T*S EENTRO = 0.00170936
eigenvalues EBANDS = -2561.41297777
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49368236 eV
energy without entropy = -417.49539172 energy(sigma->0) = -417.49425215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10848
total energy-change (2. order) :-0.4809313E-02 (-0.1037186E-03)
number of electron 674.0000008 magnetization 0.2642491
augmentation part 200.1701565 magnetization 0.2779445
DIPCOR: dipole corrections for dipol
direction 3 min pos 285,
dipolmoment 0.000000 0.000000 0.028836 electrons x Angstroem
Tr[quadrupol] -14400.533671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 3.614268 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18931E-01 rms(broyden)= 0.18929E-01
rms(prec ) = 0.21460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9890
11.4317 3.4405 2.1782 2.1782 2.5334 1.6486 1.5700 1.5700 1.0470 1.0470
0.8247 0.8247 0.8113 0.8113 0.6649 0.6649 0.5530 0.5530 0.5063 0.0187
0.4054 0.4054 0.4001 0.4001 0.3488 0.3488 0.2109 0.2109 0.1459 0.1487
0.1833 0.2967 0.2927 0.2110 0.2110 0.2234 0.2234 0.2346 0.2594 0.2594
0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.26643823
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399907.17998827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13819175
PAW double counting = 61877.68623956 -60256.84761178
entropy T*S EENTRO = 0.00151112
eigenvalues EBANDS = -2570.69410293
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49849168 eV
energy without entropy = -417.50000280 energy(sigma->0) = -417.49899538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10374
total energy-change (2. order) :-0.1580442E-01 (-0.3415595E-04)
number of electron 674.0000008 magnetization 0.2811371
augmentation part 200.1714892 magnetization 0.2733523
DIPCOR: dipole corrections for dipol
direction 3 min pos 285,
dipolmoment 0.000000 0.000000 0.040670 electrons x Angstroem
Tr[quadrupol] -14400.283316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000048 eV
added-field ion interaction 5.097498 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16200E-01 rms(broyden)= 0.16200E-01
rms(prec ) = 0.16925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9985
11.4002 3.5221 2.2077 2.2077 2.2940 2.2940 1.5670 1.5670 0.9552 0.9552
1.0273 1.0273 0.8023 0.8023 0.6379 0.6379 0.5607 0.5607 0.5603 0.5603
0.0192 0.5014 0.4375 0.4375 0.3859 0.2072 0.2072 0.1459 0.1489 0.3407
0.1843 0.3092 0.1987 0.2950 0.2228 0.2228 0.2342 0.2342 0.2431 0.2825
0.2723 0.2587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.74964476
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399902.79339383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11788531
PAW double counting = 61877.25487751 -60256.42030651
entropy T*S EENTRO = 0.00155792
eigenvalues EBANDS = -2576.55539190
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51429610 eV
energy without entropy = -417.51585401 energy(sigma->0) = -417.51481540
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10993
total energy-change (2. order) :-0.2816418E-01 (-0.4526821E-04)
number of electron 674.0000008 magnetization 0.1911849
augmentation part 200.1718668 magnetization 0.1687820
DIPCOR: dipole corrections for dipol
direction 3 min pos 284,
dipolmoment 0.000000 0.000000 0.057013 electrons x Angstroem
Tr[quadrupol] -14399.958016
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000095 eV
added-field ion interaction 6.975916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16725E-01 rms(broyden)= 0.16724E-01
rms(prec ) = 0.20318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0071
11.4799 3.2367 3.2367 2.1996 2.1996 2.1605 1.5423 1.5423 1.0266 1.0266
1.1150 1.1150 0.8104 0.8104 0.6360 0.6360 0.7461 0.5458 0.5458 0.0209
0.4604 0.4604 0.5394 0.5063 0.3722 0.3722 0.1955 0.1955 0.1459 0.1488
0.3407 0.1842 0.3039 0.2945 0.1971 0.2668 0.2668 0.2278 0.2278 0.2341
0.2341 0.2424 0.2577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.62801552
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399897.03727212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08339530
PAW double counting = 61876.53190997 -60255.70241330
entropy T*S EENTRO = 0.00161089
eigenvalues EBANDS = -2584.17853717
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54246027 eV
energy without entropy = -417.54407116 energy(sigma->0) = -417.54299723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11127
total energy-change (2. order) :-0.3037785E-01 (-0.4774819E-04)
number of electron 674.0000008 magnetization 0.1041223
augmentation part 200.1757076 magnetization 0.0912151
DIPCOR: dipole corrections for dipol
direction 3 min pos 284,
dipolmoment 0.000000 0.000000 0.076630 electrons x Angstroem
Tr[quadrupol] -14399.700699
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000172 eV
added-field ion interaction 9.376073 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12051E-01 rms(broyden)= 0.12051E-01
rms(prec ) = 0.15262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0164
11.5408 3.6621 3.6621 2.2159 2.2159 1.5246 1.5246 1.5580 1.5580 0.9931
0.9931 1.0662 1.0662 0.6443 0.6443 0.8019 0.8019 0.5740 0.5740 0.0221
0.4502 0.4502 0.5191 0.5191 0.5046 0.1923 0.1923 0.3720 0.1457 0.1487
0.3388 0.1842 0.1985 0.3049 0.3049 0.2964 0.2286 0.2286 0.2325 0.2325
0.2445 0.2617 0.2617 0.2680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.02809618
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399891.04112701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04102804
PAW double counting = 61874.01202648 -60253.17826111
entropy T*S EENTRO = 0.00153691
eigenvalues EBANDS = -2592.56696826
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.57283813 eV
energy without entropy = -417.57437503 energy(sigma->0) = -417.57335043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11084
total energy-change (2. order) :-0.3196447E-01 (-0.3883801E-04)
number of electron 674.0000008 magnetization 0.0569887
augmentation part 200.1780117 magnetization 0.0598691
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.096760 electrons x Angstroem
Tr[quadrupol] -14399.470865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000274 eV
added-field ion interaction 11.550441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75971E-02 rms(broyden)= 0.75963E-02
rms(prec ) = 0.82637E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8605
6.4915 3.9324 2.8662 1.5304 1.3049 1.3049 1.3367 1.3367 0.9925 0.9925
1.0891 0.8000 0.8000 0.6834 0.6834 0.7467 0.7467 0.5312 0.5312 0.0351
0.4959 0.4959 0.4022 0.3589 0.3589 0.1446 0.1486 0.3369 0.1827 0.2009
0.2145 0.2145 0.3020 0.3020 0.2235 0.2817 0.2408 0.2672 0.2568 0.2568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.20236216
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399886.01933009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00062014
PAW double counting = 61872.70706584 -60251.86782059
entropy T*S EENTRO = 0.00163587
eigenvalues EBANDS = -2599.76016656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60480260 eV
energy without entropy = -417.60643847 energy(sigma->0) = -417.60534789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10452
total energy-change (2. order) :-0.2950492E-01 (-0.2283309E-04)
number of electron 674.0000008 magnetization 0.0034229
augmentation part 200.1776481 magnetization 0.0140101
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.108557 electrons x Angstroem
Tr[quadrupol] -14399.269456
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000345 eV
added-field ion interaction 12.634788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75245E-02 rms(broyden)= 0.75242E-02
rms(prec ) = 0.92003E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8796
6.6142 4.2419 3.2160 1.5215 1.3254 1.3254 1.3668 1.3668 1.0113 1.0113
1.1608 0.7987 0.7987 0.8165 0.8165 0.7221 0.7221 0.5464 0.5464 0.0335
0.5096 0.5096 0.4251 0.3565 0.3565 0.3819 0.1448 0.1487 0.3376 0.1829
0.2001 0.2159 0.2159 0.2234 0.2387 0.2532 0.2532 0.2682 0.3043 0.2835
0.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.28663789
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399882.60273702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96829920
PAW double counting = 61873.57944693 -60252.73822629
entropy T*S EENTRO = 0.00163294
eigenvalues EBANDS = -2604.26019181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63430752 eV
energy without entropy = -417.63594046 energy(sigma->0) = -417.63485183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11021
total energy-change (2. order) :-0.3619805E-01 (-0.3251565E-04)
number of electron 674.0000008 magnetization 0.0087996
augmentation part 200.1778203 magnetization 0.0286047
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.118322 electrons x Angstroem
Tr[quadrupol] -14399.069521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000410 eV
added-field ion interaction 13.418337 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96286E-02 rms(broyden)= 0.96283E-02
rms(prec ) = 0.12621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8914
6.6401 5.1694 2.6929 1.7592 1.7592 1.2959 1.2959 0.9591 0.9591 1.0844
1.0844 1.0073 0.8535 0.8535 0.8219 0.7335 0.7335 0.5976 0.5976 0.5447
0.5447 0.0316 0.5010 0.3948 0.3587 0.3587 0.1453 0.1491 0.3317 0.3213
0.1854 0.1920 0.2148 0.2148 0.2933 0.2867 0.2232 0.2278 0.2695 0.2478
0.2478 0.2558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.07012261
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399879.51619079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92903641
PAW double counting = 61873.66635808 -60252.82554397
entropy T*S EENTRO = 0.00168534
eigenvalues EBANDS = -2608.12680389
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67050557 eV
energy without entropy = -417.67219091 energy(sigma->0) = -417.67106735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8890
total energy-change (2. order) :-0.1900198E-01 (-0.7911556E-05)
number of electron 674.0000008 magnetization 0.0223883
augmentation part 200.1769667 magnetization 0.0379657
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.126039 electrons x Angstroem
Tr[quadrupol] -14398.922160
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000465 eV
added-field ion interaction 13.917369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10939E-01 rms(broyden)= 0.10938E-01
rms(prec ) = 0.14843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9252
7.0168 5.6842 2.6626 2.6626 1.5507 1.2929 1.2929 1.0174 1.0174 1.1531
1.1531 1.1009 0.7626 0.7626 0.7478 0.7478 0.7694 0.7694 0.5347 0.5347
0.5789 0.0309 0.5094 0.4332 0.4332 0.4177 0.3629 0.1445 0.1489 0.3375
0.3116 0.1843 0.1932 0.2134 0.2134 0.2257 0.2257 0.2493 0.2493 0.2872
0.2788 0.2600 0.2600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.56909904
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399877.34113044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90783846
PAW double counting = 61874.33608676 -60253.49281364
entropy T*S EENTRO = 0.00165590
eigenvalues EBANDS = -2610.80107428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68950756 eV
energy without entropy = -417.69116346 energy(sigma->0) = -417.69005952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8521
total energy-change (2. order) :-0.1446610E-01 (-0.7993013E-05)
number of electron 674.0000008 magnetization 0.0256387
augmentation part 200.1770993 magnetization 0.0327428
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.133200 electrons x Angstroem
Tr[quadrupol] -14398.767081
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000519 eV
added-field ion interaction 14.310654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11629E-01 rms(broyden)= 0.11629E-01
rms(prec ) = 0.15992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9443
7.3317 6.0327 2.8519 2.8519 1.4529 1.3371 1.3371 1.2868 1.2868 0.9734
0.9734 1.0699 0.8473 0.8473 0.7301 0.7301 0.7625 0.7625 0.6936 0.0285
0.5275 0.5275 0.5166 0.5070 0.4186 0.3747 0.3747 0.1447 0.1489 0.3589
0.3469 0.1852 0.1852 0.2135 0.2135 0.3078 0.2136 0.2239 0.2820 0.2475
0.2475 0.2710 0.2632 0.2632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.96232993
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399875.16309155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89159193
PAW double counting = 61874.71059367 -60253.86501648
entropy T*S EENTRO = 0.00172463
eigenvalues EBANDS = -2613.37293643
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70397366 eV
energy without entropy = -417.70569829 energy(sigma->0) = -417.70454854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7761
total energy-change (2. order) :-0.4784515E-02 (-0.4363816E-05)
number of electron 674.0000008 magnetization 0.0655464
augmentation part 200.1775693 magnetization 0.0692945
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.135401 electrons x Angstroem
Tr[quadrupol] -14398.659457
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000536 eV
added-field ion interaction 13.739202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84920E-02 rms(broyden)= 0.84919E-02
rms(prec ) = 0.11800E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9280
7.2212 4.3539 2.4766 2.4766 1.6751 1.6751 1.4977 0.9722 0.9722 1.1944
0.9930 0.9930 1.0055 0.7300 0.7300 0.6073 0.6073 0.5768 0.5768 0.0409
0.5265 0.5539 0.4333 0.1470 0.1539 0.3601 0.3557 0.1762 0.1916 0.2142
0.2142 0.3125 0.2985 0.2985 0.2840 0.2266 0.2385 0.2487 0.2487 0.2621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.39086029
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399874.34679686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88523160
PAW double counting = 61874.33305025 -60253.48861807
entropy T*S EENTRO = 0.00166363
eigenvalues EBANDS = -2613.61497966
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70875817 eV
energy without entropy = -417.71042180 energy(sigma->0) = -417.70931272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7943
total energy-change (2. order) :-0.3298794E-02 (-0.4307200E-05)
number of electron 674.0000008 magnetization 0.0504061
augmentation part 200.1770056 magnetization 0.0419955
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.137681 electrons x Angstroem
Tr[quadrupol] -14398.454094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000555 eV
added-field ion interaction 11.916587 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32501E-02 rms(broyden)= 0.32492E-02
rms(prec ) = 0.35016E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9472
7.1513 4.3626 3.9777 2.2898 1.6470 1.6470 1.4758 0.9386 0.9386 1.1837
1.0180 1.0180 0.9946 0.7596 0.7596 0.6053 0.6053 0.6301 0.5820 0.5820
0.5509 0.0460 0.4290 0.4290 0.3757 0.1470 0.1530 0.3493 0.1762 0.3078
0.3078 0.1916 0.2141 0.2141 0.2840 0.2715 0.2283 0.2624 0.2417 0.2417
0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.56822744
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399873.28908353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88135814
PAW double counting = 61874.56518144 -60253.72356082
entropy T*S EENTRO = 0.00166303
eigenvalues EBANDS = -2612.84667330
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71205697 eV
energy without entropy = -417.71371999 energy(sigma->0) = -417.71261131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7384
total energy-change (2. order) :-0.1168273E-02 (-0.3893991E-05)
number of electron 674.0000008 magnetization 0.0351763
augmentation part 200.1775245 magnetization 0.0278992
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.135908 electrons x Angstroem
Tr[quadrupol] -14398.322323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000540 eV
added-field ion interaction 9.330161 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20106E-02 rms(broyden)= 0.20103E-02
rms(prec ) = 0.20907E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9485
7.0195 4.7499 4.1630 2.2621 1.6099 1.6099 1.4599 0.9342 0.9342 1.0305
1.0305 1.0084 1.0084 0.9689 0.8994 0.6875 0.6180 0.6180 0.5687 0.5687
0.0549 0.5598 0.5100 0.4223 0.1473 0.1521 0.3909 0.1742 0.3491 0.3491
0.1903 0.2104 0.2193 0.2232 0.2413 0.2413 0.2421 0.2942 0.2942 0.2633
0.2772 0.2791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.98181575
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399873.51700980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88048077
PAW double counting = 61874.10436962 -60253.26221327
entropy T*S EENTRO = 0.00166054
eigenvalues EBANDS = -2610.03315949
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71322524 eV
energy without entropy = -417.71488578 energy(sigma->0) = -417.71377875
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6463
total energy-change (2. order) :-0.3283568E-03 (-0.6383168E-06)
number of electron 674.0000008 magnetization 0.0249031
augmentation part 200.1775005 magnetization 0.0211350
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.135158 electrons x Angstroem
Tr[quadrupol] -14398.293834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000534 eV
added-field ion interaction 8.472162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12994E-02 rms(broyden)= 0.12992E-02
rms(prec ) = 0.13638E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9647
6.8623 5.5481 4.2343 2.3402 1.5844 1.5844 1.4794 0.9378 0.9378 1.1701
1.1701 1.0428 1.0428 1.0092 0.8467 0.6740 0.6362 0.6362 0.6217 0.5606
0.5606 0.5619 0.0499 0.4760 0.4202 0.3771 0.1474 0.1519 0.3443 0.3386
0.1740 0.1903 0.2918 0.2918 0.2804 0.2738 0.2621 0.2401 0.2401 0.2422
0.2107 0.2178 0.2193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.12382232
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399873.84990123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88074276
PAW double counting = 61873.90799734 -60253.06468529
entropy T*S EENTRO = 0.00167129
eigenvalues EBANDS = -2608.84403143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71355360 eV
energy without entropy = -417.71522489 energy(sigma->0) = -417.71411070
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6514
total energy-change (2. order) :-0.9888738E-03 (-0.6242783E-06)
number of electron 674.0000008 magnetization 0.0160505
augmentation part 200.1773509 magnetization 0.0140964
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.134520 electrons x Angstroem
Tr[quadrupol] -14398.250487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000529 eV
added-field ion interaction 7.629476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13281E-02 rms(broyden)= 0.13279E-02
rms(prec ) = 0.15823E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9760
6.4687 6.4687 4.2031 2.3857 1.5896 1.5896 1.6249 1.3122 1.3122 0.9398
0.9398 0.9754 0.9754 0.9445 0.8693 0.8693 0.5958 0.5958 0.6635 0.5971
0.5971 0.0528 0.5687 0.5407 0.4307 0.3883 0.1474 0.1525 0.3618 0.3429
0.3259 0.1728 0.1904 0.2993 0.2825 0.2739 0.2597 0.2597 0.2538 0.2363
0.2363 0.2139 0.2156 0.2189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.28114194
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399874.03822741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88002939
PAW double counting = 61873.88353851 -60253.03988658
entropy T*S EENTRO = 0.00166513
eigenvalues EBANDS = -2607.81363408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71454247 eV
energy without entropy = -417.71620760 energy(sigma->0) = -417.71509751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6051
total energy-change (2. order) :-0.7712004E-03 (-0.4176564E-06)
number of electron 674.0000008 magnetization 0.0177454
augmentation part 200.1773644 magnetization 0.0172571
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.133992 electrons x Angstroem
Tr[quadrupol] -14398.236952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000525 eV
added-field ion interaction 7.199743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13479E-02 rms(broyden)= 0.13478E-02
rms(prec ) = 0.17351E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9421
6.5287 3.9891 3.9891 2.4031 1.6059 1.4432 1.4432 1.3269 1.3269 0.9079
0.9079 1.0140 0.8012 0.8012 0.8210 0.6693 0.6154 0.6154 0.6177 0.0561
0.4991 0.4405 0.4050 0.3894 0.3894 0.1485 0.1692 0.3341 0.1970 0.3162
0.3074 0.2175 0.2175 0.2150 0.2305 0.2504 0.2504 0.2639 0.2749 0.2850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.85141261
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399874.29197407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87961436
PAW double counting = 61873.81041084 -60252.96664658
entropy T*S EENTRO = 0.00166894
eigenvalues EBANDS = -2607.13063041
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71531367 eV
energy without entropy = -417.71698261 energy(sigma->0) = -417.71586999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5793
total energy-change (2. order) :-0.7009875E-03 (-0.3430639E-06)
number of electron 674.0000008 magnetization 0.0144934
augmentation part 200.1773831 magnetization 0.0125103
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.134612 electrons x Angstroem
Tr[quadrupol] -14398.203380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000530 eV
added-field ion interaction 6.831443 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14026E-02 rms(broyden)= 0.14024E-02
rms(prec ) = 0.18041E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9478
6.4944 4.2092 4.2092 2.6279 1.7298 1.4553 1.4553 1.3187 1.3187 0.9327
0.9327 1.0142 0.7978 0.7978 0.8291 0.6957 0.6133 0.6133 0.6185 0.0578
0.4987 0.4454 0.4208 0.3911 0.3911 0.1489 0.1700 0.3388 0.1992 0.1992
0.2178 0.2178 0.2303 0.2477 0.2477 0.3246 0.3159 0.3079 0.2634 0.2749
0.2856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.48310816
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399874.21401180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87899422
PAW double counting = 61873.74172425 -60252.89690079
entropy T*S EENTRO = 0.00166103
eigenvalues EBANDS = -2606.84142036
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71601466 eV
energy without entropy = -417.71767569 energy(sigma->0) = -417.71656834
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5112
total energy-change (2. order) :-0.5237788E-03 (-0.3539325E-06)
number of electron 674.0000008 magnetization 0.0085354
augmentation part 200.1774217 magnetization 0.0065658
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.134311 electrons x Angstroem
Tr[quadrupol] -14398.211010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000528 eV
added-field ion interaction 6.816182 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10307E-02 rms(broyden)= 0.10305E-02
rms(prec ) = 0.12602E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9710
6.5908 4.6345 3.9212 3.1901 1.8149 1.6307 1.6307 1.3112 1.3112 0.9092
0.9092 1.0665 0.8086 0.8086 0.8607 0.8607 0.6175 0.6175 0.6265 0.5816
0.0598 0.4956 0.4298 0.1487 0.3882 0.3882 0.3859 0.1685 0.1828 0.1970
0.3373 0.2178 0.2178 0.2303 0.2466 0.2466 0.3186 0.3074 0.2639 0.2722
0.2911 0.2850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.46784936
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399874.43295603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87884140
PAW double counting = 61873.71260422 -60252.86736395
entropy T*S EENTRO = 0.00167476
eigenvalues EBANDS = -2606.60801885
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71653844 eV
energy without entropy = -417.71821320 energy(sigma->0) = -417.71709669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6196
total energy-change (2. order) :-0.9289726E-03 (-0.9312823E-06)
number of electron 674.0000008 magnetization 0.0058179
augmentation part 200.1775413 magnetization 0.0042723
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.134051 electrons x Angstroem
Tr[quadrupol] -14398.219030
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000526 eV
added-field ion interaction 6.802957 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72398E-03 rms(broyden)= 0.72367E-03
rms(prec ) = 0.83756E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9996
6.6391 5.8427 3.6624 3.6624 1.8283 1.6192 1.6192 1.2860 1.2860 0.8944
0.8944 1.0486 1.0486 0.8461 0.8461 0.8486 0.6300 0.6300 0.6709 0.6215
0.0607 0.5260 0.4561 0.4264 0.3972 0.3972 0.1487 0.3710 0.1684 0.1843
0.1977 0.3374 0.2178 0.2178 0.2291 0.2447 0.2447 0.3169 0.3080 0.2860
0.2860 0.2658 0.2723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.45462605
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399874.69482749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87812241
PAW double counting = 61873.67213469 -60252.82687761
entropy T*S EENTRO = 0.00166676
eigenvalues EBANDS = -2606.33314286
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71746741 eV
energy without entropy = -417.71913417 energy(sigma->0) = -417.71802300
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) :-0.3601472E-03 (-0.3679124E-06)
number of electron 674.0000008 magnetization 0.0026888
augmentation part 200.1774788 magnetization 0.0016147
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.133577 electrons x Angstroem
Tr[quadrupol] -14398.249620
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000522 eV
added-field ion interaction 7.177469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45644E-03 rms(broyden)= 0.45596E-03
rms(prec ) = 0.49365E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0316
7.6050 6.0620 3.9092 3.9092 1.8114 1.5277 1.5277 1.3377 1.3377 1.2968
0.9034 0.9034 1.0783 0.8415 0.8415 0.7564 0.7564 0.6799 0.6799 0.6611
0.6008 0.0609 0.4586 0.4180 0.4025 0.4025 0.1488 0.1687 0.1828 0.3709
0.1975 0.2188 0.2188 0.2301 0.2441 0.2441 0.3349 0.3214 0.3214 0.3086
0.2657 0.2849 0.2849 0.2748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.82914222
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399874.94125581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87808851
PAW double counting = 61873.71097653 -60252.86587324
entropy T*S EENTRO = 0.00166934
eigenvalues EBANDS = -2606.46140575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71782756 eV
energy without entropy = -417.71949690 energy(sigma->0) = -417.71838401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4767
total energy-change (2. order) :-0.2445505E-03 (-0.2926530E-06)
number of electron 674.0000008 magnetization 0.0012728
augmentation part 200.1774566 magnetization 0.0008107
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.133441 electrons x Angstroem
Tr[quadrupol] -14398.254984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000521 eV
added-field ion interaction 7.170164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34309E-03 rms(broyden)= 0.34245E-03
rms(prec ) = 0.43594E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9865
6.9921 5.4466 2.4098 2.4098 2.0244 1.5347 1.5347 1.3626 1.2071 1.2071
0.9422 0.9422 1.0077 0.9006 0.7559 0.6985 0.6985 0.0647 0.5918 0.5918
0.6035 0.4800 0.1484 0.4170 0.4170 0.3995 0.1725 0.1892 0.2216 0.2216
0.2374 0.2502 0.2502 0.3355 0.3236 0.3083 0.3083 0.2929 0.2882 0.2734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.82183838
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399875.06295964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87793631
PAW double counting = 61873.74013821 -60252.89526791
entropy T*S EENTRO = 0.00166704
eigenvalues EBANDS = -2606.33225514
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71807211 eV
energy without entropy = -417.71973915 energy(sigma->0) = -417.71862779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4438
total energy-change (2. order) :-0.1384462E-03 (-0.1930265E-06)
number of electron 674.0000008 magnetization 0.0017385
augmentation part 200.1774053 magnetization 0.0015478
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.133647 electrons x Angstroem
Tr[quadrupol] -14398.094906
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000523 eV
added-field ion interaction 3.991202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52115E-03 rms(broyden)= 0.52073E-03
rms(prec ) = 0.74801E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9988
7.3236 5.4508 2.5751 2.5751 1.9631 1.5417 1.5417 1.3603 1.2876 1.0231
1.0231 1.0573 1.0573 1.0047 0.8284 0.7595 0.6759 0.6759 0.0554 0.6075
0.5760 0.4881 0.4551 0.4233 0.4233 0.1481 0.3848 0.1724 0.1895 0.3375
0.2199 0.2199 0.2387 0.2503 0.2503 0.3228 0.3079 0.3079 0.2729 0.2928
0.2834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.64287432
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399875.11528695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87788218
PAW double counting = 61873.76359058 -60252.91891358
entropy T*S EENTRO = 0.00166668
eigenvalues EBANDS = -2603.10085443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71821055 eV
energy without entropy = -417.71987723 energy(sigma->0) = -417.71876611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3187
total energy-change (2. order) :-0.5569505E-04 (-0.7819606E-07)
number of electron 674.0000008 magnetization 0.0009751
augmentation part 200.1773629 magnetization 0.0006058
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.133632 electrons x Angstroem
Tr[quadrupol] -14398.029751
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000522 eV
added-field ion interaction 2.794638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19828E-03 rms(broyden)= 0.19716E-03
rms(prec ) = 0.21553E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0203
8.1883 5.4496 2.6744 2.6744 2.0135 1.5254 1.5254 1.3333 1.3333 1.0124
1.0124 1.1473 1.1473 1.0067 0.9587 0.7616 0.7014 0.6110 0.6110 0.6133
0.6133 0.0518 0.4784 0.4284 0.4284 0.1484 0.1724 0.3846 0.1890 0.3639
0.2196 0.2196 0.2387 0.2502 0.2502 0.3326 0.2721 0.3220 0.2835 0.2929
0.3070 0.3070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.44631078
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399875.04326463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87771280
PAW double counting = 61873.76865887 -60252.92409140
entropy T*S EENTRO = 0.00166512
eigenvalues EBANDS = -2601.97608842
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71826625 eV
energy without entropy = -417.71993137 energy(sigma->0) = -417.71882129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3099
total energy-change (2. order) :-0.1497450E-04 (-0.5203709E-07)
number of electron 674.0000008 magnetization 0.0007248
augmentation part 200.1773698 magnetization 0.0004845
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.133480 electrons x Angstroem
Tr[quadrupol] -14398.029154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000521 eV
added-field ion interaction 2.791464 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22889E-03 rms(broyden)= 0.22794E-03
rms(prec ) = 0.29900E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0169
8.2956 5.4724 3.0223 2.6114 2.0159 1.4694 1.4694 1.0070 1.0070 1.3978
1.3077 1.1805 1.1805 1.0486 0.9761 0.7593 0.6525 0.6525 0.6710 0.6710
0.0483 0.6062 0.4834 0.4399 0.4399 0.1486 0.4074 0.1720 0.3845 0.1875
0.2168 0.2168 0.3379 0.2436 0.2436 0.2406 0.2549 0.3215 0.3125 0.3043
0.2932 0.2756 0.2812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.44313728
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399875.02852683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87764546
PAW double counting = 61873.74067825 -60252.89614715
entropy T*S EENTRO = 0.00166483
eigenvalues EBANDS = -2601.98756371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71828122 eV
energy without entropy = -417.71994606 energy(sigma->0) = -417.71883617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2703
total energy-change (2. order) :-0.6199727E-05 (-0.2402073E-07)
number of electron 674.0000008 magnetization 0.0007248
augmentation part 200.1773698 magnetization 0.0004845
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.133411 electrons x Angstroem
Tr[quadrupol] -14398.029780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000521 eV
added-field ion interaction 2.790022 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.44169676
Ewald energy TEWEN = 350025.18019733
-Hartree energ DENC = -399875.02628136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87762737
PAW double counting = 61873.72625249 -60252.88173698
entropy T*S EENTRO = 0.00166498
eigenvalues EBANDS = -2601.98834132
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71828742 eV
energy without entropy = -417.71995240 energy(sigma->0) = -417.71884242
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.9667 2 -73.9638 3 -73.9687 4 -73.9599 5 -73.9662
6 -73.9451 7 -73.9633 8 -73.9659 9 -73.9443 10 -73.9608
11 -73.9607 12 -73.9608 13 -73.9461 14 -73.9574 15 -73.9618
16 -73.9489 17 -74.4734 18 -74.4685 19 -74.4769 20 -74.4620
21 -74.4703 22 -74.4643 23 -74.4686 24 -74.4430 25 -74.4753
26 -74.4794 27 -74.4624 28 -74.4472 29 -74.4885 30 -74.4787
31 -74.4424 32 -74.4825 33 -74.4537 34 -74.4384 35 -74.4712
36 -74.4527 37 -74.4465 38 -74.4540 39 -74.4548 40 -74.4480
41 -74.4545 42 -74.4647 43 -74.4631 44 -74.4557 45 -74.4548
46 -74.4595 47 -74.4569 48 -74.4462 49 -74.0119 50 -73.9202
51 -74.2232 52 -73.9300 53 -73.9359 54 -73.9523 55 -73.9303
56 -73.9644 57 -73.9233 58 -73.9304 59 -73.9465 60 -73.9588
61 -73.9622 62 -73.9452 63 -73.9696 64 -73.9598 65 -41.1954
66 -41.0215 67 -40.0294 68 -40.6602 69 -77.8053 70 -77.1880
71 -76.0283 72 -76.0510 73 -94.3584
E-fermi : -0.2897 XC(G=0): -5.1722 alpha+bet : -5.3797
Fermi energy: -0.2896520216
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9536 1.00000
2 -22.2983 1.00000
3 -21.5550 1.00000
4 -20.4493 1.00000
5 -10.2347 1.00000
6 -9.9061 1.00000
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319 -0.4277 1.00033
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321 -0.4187 1.00080
322 -0.3194 0.91746
323 -0.3133 0.85539
324 -0.2679 0.16784
325 -0.2649 0.13314
326 -0.2530 0.02898
327 -0.2491 0.00716
328 -0.2469 -0.00280
329 -0.2447 -0.01128
330 -0.2432 -0.01608
331 -0.2415 -0.02079
332 -0.2394 -0.02561
333 -0.2384 -0.02751
334 -0.2354 -0.03187
335 -0.2180 -0.03051
336 -0.1944 -0.01076
337 -0.1921 -0.00934
338 -0.1903 -0.00834
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348 0.0073 -0.00000
349 0.0095 -0.00000
350 0.0142 -0.00000
351 0.0153 -0.00000
352 0.0183 -0.00000
353 0.1414 -0.00000
354 0.2784 -0.00000
355 0.2825 -0.00000
356 0.2886 -0.00000
357 0.3079 -0.00000
358 0.3091 -0.00000
359 0.3152 -0.00000
360 0.4095 -0.00000
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362 0.6555 -0.00000
363 0.7008 -0.00000
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365 1.7691 0.00000
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367 1.7725 0.00000
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369 1.7751 0.00000
370 1.8024 0.00000
371 2.0450 0.00000
372 2.0615 0.00000
373 2.0825 0.00000
374 2.0945 0.00000
375 2.0997 0.00000
376 2.1021 0.00000
377 2.1114 0.00000
378 2.1231 0.00000
379 2.2586 0.00000
380 2.2903 0.00000
381 2.2930 0.00000
382 2.3040 0.00000
383 2.3089 0.00000
384 2.3182 0.00000
385 2.3496 0.00000
386 2.4391 0.00000
387 2.4455 0.00000
388 2.4742 0.00000
389 2.7824 0.00000
390 2.7881 0.00000
391 2.7950 0.00000
392 3.3858 0.00000
393 3.4115 0.00000
394 3.4177 0.00000
395 3.4242 0.00000
396 3.4450 0.00000
397 3.5174 0.00000
398 4.1556 0.00000
399 4.2381 0.00000
400 4.2993 0.00000
401 4.3957 0.00000
402 4.4134 0.00000
403 4.4996 0.00000
404 4.7410 0.00000
405 5.1436 0.00000
406 5.1952 0.00000
407 5.2244 0.00000
408 5.2528 0.00000
409 5.2720 0.00000
410 5.2940 0.00000
411 5.3318 0.00000
412 5.3829 0.00000
413 5.5225 0.00000
414 5.6053 0.00000
415 5.6575 0.00000
416 5.7275 0.00000
417 5.7731 0.00000
418 5.8037 0.00000
419 5.8354 0.00000
420 5.9405 0.00000
421 5.9664 0.00000
422 6.0214 0.00000
423 6.1272 0.00000
424 6.2243 0.00000
425 6.2960 0.00000
426 6.3252 0.00000
427 6.3493 0.00000
428 6.3828 0.00000
429 6.4315 0.00000
430 6.5474 0.00000
431 6.7290 0.00000
432 6.8114 0.00000
433 6.8279 0.00000
434 6.8645 0.00000
435 6.8918 0.00000
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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) -37.65621
E6 (eV) : -19.8988
E8 (eV) : -17.7574
% E8 : 47.16
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65219 1353.65219 1353.65219
Ewald 385670.46666384895.96700************ -238.16194 267.03698 158.63658
Hartree395815.74189395205.44858************ -107.33259 185.43673 182.36755
E(xc) -2990.92100 -2991.56816 -3010.57120 -0.53138 0.30503 -0.18334
Local ************************799503.94035 318.84111 -446.62754 -349.19454
n-local 309.55258 308.91245 245.68309 -0.39957 0.22654 -0.68988
augment 3336.16712 3336.86172 3450.31932 1.22143 -0.72983 0.41898
Kinetic 9852.64870 9858.33078 10174.71867 26.78357 -6.20238 9.41558
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.62982 -39.56419 -26.57412 0.00288 -0.01735 -0.03520
-------------------------------------------------------------------------------------
Total -65.16013 -65.65200 3.48575 0.42351 -0.57182 0.73573
in kB -33.75666 -34.01148 1.80582 0.21940 -0.29624 0.38115
external pressure = -21.99 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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5.543449900 9.601536970 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410240 0.000000000 0.000000000 0.034420552
length of vectors
11.086899880 11.086899881 29.052410240 0.104149992 0.104149992 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.338E+00 0.708E-01 0.287E+04 -.299E+00 -.102E+00 -.287E+04 -.287E-01 0.278E-01 -.114E+01 0.134E-02 0.240E-03 -.319E-02
0.652E+00 0.316E+00 0.287E+04 -.650E+00 -.338E+00 -.287E+04 0.392E-02 0.202E-01 -.112E+01 0.111E-02 0.103E-02 -.382E-02
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0.302E+01 0.372E+00 0.105E+04 -.301E+01 -.387E+00 -.105E+04 0.255E-01 -.145E-01 -.206E+00 -.765E-03 0.190E-02 -.124E-01
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0.402E+01 0.107E+02 -.780E+03 -.403E+01 -.107E+02 0.779E+03 0.418E-02 0.115E-01 0.412E+00 0.179E-03 -.245E-03 -.115E-01
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-.554E+01 -.895E+01 -.779E+03 0.554E+01 0.895E+01 0.779E+03 0.441E-03 0.572E-02 0.447E+00 -.121E-02 -.172E-02 -.125E-01
0.148E+01 0.120E+01 -.783E+03 -.151E+01 -.116E+01 0.783E+03 0.269E-01 -.375E-01 0.480E+00 -.212E-02 -.308E-03 -.127E-01
0.120E+01 -.137E+02 -.767E+03 -.127E+01 0.137E+02 0.766E+03 0.615E-01 -.331E-01 0.543E+00 -.171E-02 -.739E-03 -.131E-01
-.378E+01 0.438E+01 -.787E+03 0.377E+01 -.438E+01 0.787E+03 0.350E-02 0.799E-02 0.369E+00 -.494E-03 -.103E-02 -.131E-01
-.333E+02 0.233E+02 -.241E+04 0.337E+02 -.234E+02 0.241E+04 -.403E+00 0.135E+00 0.129E+01 0.216E-04 0.492E-03 -.441E-02
0.795E+01 0.766E+02 -.257E+04 -.781E+01 -.769E+02 0.257E+04 -.147E+00 0.357E+00 0.989E+00 0.838E-03 0.156E-03 -.322E-02
0.612E+02 0.287E+02 -.245E+04 -.615E+02 -.290E+02 0.245E+04 0.275E+00 0.221E+00 0.214E+01 -.183E-03 0.137E-02 -.334E-02
-.303E+02 0.551E+02 -.259E+04 0.303E+02 -.551E+02 0.259E+04 -.789E-02 0.528E-01 0.659E+00 0.298E-03 -.637E-03 -.440E-02
0.108E+02 -.831E+02 -.252E+04 -.106E+02 0.835E+02 0.252E+04 -.160E+00 -.452E+00 0.838E+00 -.958E-03 0.127E-03 -.497E-02
0.491E+01 -.212E+02 -.263E+04 -.493E+01 0.213E+02 0.263E+04 0.184E-01 -.132E-02 0.913E+00 -.788E-03 -.817E-03 -.511E-02
0.433E+02 -.474E+02 -.258E+04 -.435E+02 0.476E+02 0.258E+04 0.145E+00 -.253E+00 0.720E+00 0.350E-03 0.529E-03 -.482E-02
0.214E+01 0.109E+02 -.263E+04 -.214E+01 -.109E+02 0.263E+04 -.225E-02 0.324E-01 0.946E+00 0.136E-02 -.750E-03 -.432E-02
0.298E+02 0.388E+02 -.261E+04 -.300E+02 -.392E+02 0.261E+04 0.160E+00 0.325E+00 0.115E+01 -.262E-03 0.719E-03 -.310E-02
0.328E+02 0.806E+01 -.260E+04 -.331E+02 -.805E+01 0.260E+04 0.347E+00 -.368E-02 0.107E+01 0.133E-03 0.102E-02 -.406E-02
-.813E+01 0.175E+02 -.263E+04 0.812E+01 -.175E+02 0.263E+04 -.138E-02 0.370E-02 0.958E+00 -.869E-03 -.682E-04 -.432E-02
-.547E+02 0.108E+02 -.257E+04 0.548E+02 -.108E+02 0.257E+04 -.126E+00 -.425E-03 0.778E+00 0.606E-04 0.878E-04 -.452E-02
-.581E+01 0.403E+00 -.263E+04 0.581E+01 -.443E+00 0.263E+04 -.905E-02 0.425E-01 0.974E+00 0.604E-03 -.686E-03 -.342E-02
-.433E+02 -.590E+02 -.256E+04 0.434E+02 0.590E+02 0.256E+04 -.472E-01 0.333E-02 0.474E+00 -.338E-03 -.590E-03 -.444E-02
-.112E+01 -.324E+02 -.262E+04 0.116E+01 0.324E+02 0.262E+04 -.393E-01 0.730E-02 0.946E+00 -.118E-02 -.779E-03 -.422E-02
-.121E+02 -.221E+02 -.262E+04 0.121E+02 0.221E+02 0.262E+04 0.274E-01 0.729E-03 0.970E+00 0.951E-03 -.246E-03 -.425E-02
-.511E+02 0.860E+02 -.274E+03 0.555E+02 -.929E+02 0.272E+03 -.429E+01 0.682E+01 0.165E+01 -.157E-05 -.176E-04 0.253E-03
-.474E+02 -.701E+02 -.256E+03 0.512E+02 0.764E+02 0.252E+03 -.375E+01 -.604E+01 0.378E+01 -.181E-04 0.131E-04 0.235E-03
-.396E+02 0.296E+01 -.313E+03 0.469E+02 -.296E+01 0.315E+03 -.734E+01 -.227E-01 -.153E+01 0.359E-04 0.195E-04 0.231E-03
0.478E+02 -.827E+02 -.321E+03 -.509E+02 0.902E+02 0.322E+03 0.308E+01 -.757E+01 -.112E+01 -.509E-04 0.867E-04 0.197E-03
0.346E+01 0.309E+02 -.170E+04 -.362E+02 -.276E+02 0.172E+04 0.325E+02 -.333E+01 -.225E+02 -.111E-03 0.480E-04 0.153E-02
0.144E+03 0.562E+02 -.187E+04 -.165E+03 -.928E+02 0.187E+04 0.211E+02 0.365E+02 0.180E+01 -.226E-03 0.112E-03 0.142E-02
-.319E+03 0.333E+02 -.145E+04 0.369E+03 -.353E+02 0.144E+04 -.492E+02 0.235E+01 0.681E+01 -.114E-03 -.669E-04 0.168E-02
0.142E+03 -.241E+03 -.144E+04 -.165E+03 0.281E+03 0.145E+04 0.237E+02 -.404E+02 -.142E+02 -.914E-04 -.866E-04 0.177E-02
0.956E+02 0.180E+03 -.148E+04 -.100E+03 -.188E+03 0.148E+04 0.394E+01 0.857E+01 -.141E+01 -.482E-04 -.310E-04 0.173E-02
-----------------------------------------------------------------------------------------------
-.197E+02 0.284E+01 0.275E+02 0.895E-12 0.284E-13 -.773E-11 0.197E+02 -.284E+01 -.270E+02 -.577E-03 -.701E-05 -.511E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.07171 6.39522 29.04937 -0.003948 0.003761 -0.122340
9.68642 8.79468 29.04813 0.000235 -0.003531 -0.120018
8.30114 6.39544 29.04882 0.002760 0.003284 -0.125311
6.91460 8.79590 29.04610 -0.001023 0.002058 -0.142809
12.45815 3.99420 0.00071 -0.005755 -0.002261 -0.114619
11.07215 1.59456 29.04883 -0.013706 -0.003722 -0.142230
9.68679 3.99402 29.04757 -0.001475 -0.002597 -0.142118
2.75741 1.59476 0.00161 -0.005934 -0.000792 -0.117263
15.22908 8.79619 29.04615 -0.001266 0.014295 -0.136207
13.84312 6.39496 29.05019 -0.002751 0.009559 -0.117396
12.45788 8.79505 29.04741 0.000308 0.002649 -0.138414
5.52836 6.39538 29.04826 0.002114 0.007091 -0.119904
8.30108 1.59324 29.04829 0.011535 -0.003703 -0.142194
6.91463 3.99375 29.04815 0.006889 -0.000480 -0.115892
5.52842 1.59340 29.05231 0.005896 -0.004259 -0.118189
4.14211 3.99385 0.00047 -0.000806 0.000888 -0.132422
12.45814 7.19338 2.27553 -0.003325 -0.015364 0.105536
11.07363 4.79412 2.27601 0.009496 0.006372 0.097575
9.68723 7.19397 2.27716 0.001410 -0.004099 0.130090
13.84635 4.79270 2.28334 0.031246 -0.026816 0.180631
11.07201 9.59418 2.27603 -0.012765 -0.003526 0.102837
4.14403 2.39591 2.28595 -0.016336 0.030259 0.162108
8.30246 9.59554 2.27473 0.013257 0.000936 0.094846
12.46433 2.39641 2.28270 0.053353 0.026477 0.141020
8.30138 4.79355 2.27192 0.007381 0.012607 0.090317
6.91554 7.19518 2.27175 0.010572 0.000940 0.095642
5.52827 4.79327 2.27640 -0.035795 -0.018788 0.151702
15.22972 7.19275 2.27295 0.000534 -0.045267 0.117914
9.68836 2.39354 2.27530 0.015002 -0.017352 0.097239
13.84427 9.59572 2.27479 0.011980 0.009295 0.095571
6.91239 2.39439 2.27583 -0.038905 0.012889 0.111938
16.61705 9.59745 2.27229 0.000714 0.009887 0.089212
5.51955 3.19341 4.54745 -0.012823 -0.002906 -0.001710
4.14530 5.58617 4.54851 0.001278 0.004533 0.007918
2.77223 3.19746 4.57054 0.007735 0.008203 0.024684
12.45819 5.59026 4.53630 0.001494 0.000105 0.023308
6.91910 0.79137 4.53005 0.002051 0.006912 0.017922
11.07657 7.99040 4.53262 0.005466 0.006962 0.014581
4.14370 0.78575 4.53614 0.001022 0.007218 0.023482
13.84910 7.99346 4.52529 0.001750 0.002280 0.020660
9.68894 5.58639 4.53393 0.002353 -0.002218 0.009196
8.30684 3.18329 4.51954 -0.001412 0.003432 0.022162
6.92059 5.59624 4.52164 -0.004400 -0.001878 0.023669
11.07949 3.18667 4.52973 -0.004300 0.003980 0.024541
8.30109 7.99266 4.53042 -0.002755 0.003813 0.017074
1.37351 0.79377 4.53021 -0.003132 0.003172 0.016777
5.52799 7.99847 4.51892 -0.003884 -0.001181 0.022883
9.69017 0.79061 4.53660 -0.000302 0.004069 0.015826
6.93301 3.98351 6.78010 0.017892 0.001891 -0.050781
5.53677 1.56389 6.82854 -0.001925 0.021087 -0.003972
4.13388 3.98523 6.89764 0.018064 -0.012024 -0.045547
8.30666 1.58028 6.84277 -0.003957 0.018505 -0.004071
5.54290 6.41005 6.81015 -0.000886 -0.019988 0.009823
15.23312 8.78961 6.83510 0.000741 0.008008 -0.018467
13.83403 6.40428 6.82716 0.004046 -0.004468 -0.004265
12.46210 8.78507 6.83495 -0.001137 0.003751 -0.017256
2.75184 1.56572 6.83723 0.002732 0.010303 -0.003700
12.43924 3.98742 6.83836 0.006886 0.000399 -0.011709
11.07416 1.58350 6.83878 -0.009958 0.001597 -0.013658
9.69487 3.98407 6.83494 -0.029590 0.008102 0.003390
9.68988 8.78034 6.83708 -0.004512 0.002349 -0.018438
8.31108 6.39041 6.83992 -0.023243 -0.023872 0.020732
6.91881 8.78648 6.83191 -0.001571 -0.001701 -0.019401
11.07180 6.38732 6.83913 -0.003934 0.003565 -0.018854
7.42128 3.43145 9.46271 0.048406 -0.119935 -0.098445
7.36971 4.95885 9.19845 0.124811 0.219275 -0.211969
5.23171 4.22626 9.36460 -0.011925 -0.023625 -0.063349
3.91522 5.09945 9.29617 -0.032461 0.003421 0.033650
6.89769 4.23441 9.66766 -0.304137 -0.047694 -0.598654
4.25443 4.19131 9.16223 -0.177498 -0.071058 -0.051665
8.58453 4.40434 11.74183 0.408160 0.301996 0.214858
6.48783 5.66573 12.33671 0.434430 -0.247557 -0.394678
7.15197 4.42636 11.94198 -0.490469 -0.079509 1.266597
-----------------------------------------------------------------------------------
total drift: 0.000641 0.000398 -0.007804
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.3744955733 eV
energy without entropy= -455.3761605528 energy(sigma->0) = -455.37505057
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.376 0.216 7.203 7.795
2 0.376 0.216 7.203 7.795
3 0.376 0.216 7.203 7.795
4 0.376 0.215 7.204 7.795
5 0.376 0.216 7.203 7.795
6 0.376 0.215 7.205 7.796
7 0.376 0.216 7.203 7.795
8 0.376 0.216 7.203 7.795
9 0.375 0.215 7.205 7.796
10 0.376 0.216 7.203 7.795
11 0.376 0.216 7.204 7.795
12 0.376 0.216 7.203 7.795
13 0.376 0.215 7.205 7.796
14 0.376 0.216 7.203 7.795
15 0.376 0.216 7.203 7.795
16 0.377 0.216 7.203 7.796
17 0.366 0.275 7.198 7.839
18 0.366 0.275 7.199 7.840
19 0.366 0.275 7.198 7.839
20 0.366 0.274 7.198 7.837
21 0.366 0.275 7.198 7.839
22 0.366 0.274 7.198 7.838
23 0.366 0.275 7.199 7.840
24 0.365 0.274 7.201 7.841
25 0.366 0.276 7.198 7.840
26 0.367 0.276 7.198 7.840
27 0.366 0.275 7.198 7.839
28 0.365 0.274 7.201 7.841
29 0.367 0.276 7.196 7.839
30 0.366 0.275 7.197 7.838
31 0.365 0.274 7.202 7.841
32 0.366 0.275 7.196 7.838
33 0.366 0.274 7.197 7.836
34 0.365 0.272 7.198 7.834
35 0.365 0.273 7.192 7.831
36 0.365 0.272 7.198 7.836
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.199 7.837
41 0.365 0.272 7.198 7.835
42 0.366 0.274 7.198 7.838
43 0.366 0.274 7.198 7.838
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.836
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 0.376 0.223 7.216 7.815
50 0.374 0.213 7.210 7.797
51 0.353 0.234 7.172 7.759
52 0.376 0.215 7.205 7.795
53 0.376 0.215 7.213 7.804
54 0.376 0.215 7.201 7.792
55 0.377 0.215 7.210 7.802
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.208 7.794
58 0.375 0.213 7.207 7.795
59 0.376 0.214 7.202 7.792
60 0.376 0.217 7.202 7.795
61 0.376 0.216 7.200 7.792
62 0.377 0.217 7.204 7.799
63 0.376 0.216 7.200 7.792
64 0.376 0.216 7.200 7.792
65 1.154 0.621 0.352 2.126
66 1.149 0.632 0.349 2.130
67 1.141 0.702 0.338 2.181
68 1.167 0.623 0.349 2.140
69 0.148 0.643 0.000 0.791
70 0.147 0.639 0.000 0.786
71 0.154 0.625 0.000 0.780
72 0.155 0.622 0.000 0.777
73 0.524 0.692 0.112 1.328
--------------------------------------------------
tot 29.45 21.48 462.35 513.28
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): 7306.269
User time (sec): 5913.898
System time (sec): 1392.370
Elapsed time (sec): 7308.823
Maximum memory used (kb): 215364.
Average memory used (kb): N/A
Minor page faults: 557010
Major page faults: 10
Voluntary context switches: 3606