./iterations/neb1_max1_image02_iter2_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.24 02:11:48
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 2.78
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 2.78
19 2.78
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 2.78
4 0.166 0.916 1.000- 6 2.77 2 2.77 8 2.77 3 2.77 12 2.77 9 2.77 32 2.78 26 2.78
23 2.78
5 0.916 0.416 0.000- 16 2.77 6 2.77 8 2.77 10 2.77 7 2.77 1 2.77 18 2.78 24 2.78
20 2.78
6 0.916 0.166 1.000- 7 2.77 5 2.77 13 2.77 4 2.77 8 2.77 9 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 2.78
18 2.78
8 0.166 0.166 0.000- 16 2.77 15 2.77 5 2.77 6 2.77 4 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 28 2.78 32 2.78
30 2.78
10 0.916 0.666 1.000- 11 2.77 5 2.77 1 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- 9 2.77 10 2.77 1 2.77 2 2.77 15 2.77 13 2.77 30 2.78 21 2.78
17 2.78
12 0.166 0.666 1.000- 10 2.77 9 2.77 4 2.77 3 2.77 16 2.77 14 2.77 28 2.78 26 2.78
27 2.78
13 0.666 0.166 1.000- 9 2.77 6 2.77 11 2.77 14 2.77 7 2.77 15 2.77 30 2.78 29 2.78
31 2.78
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 2.78
27 2.78
15 0.416 0.166 0.000- 8 2.77 2 2.77 11 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 2.78
22 2.78
17 0.749 0.749 0.078- 40 2.76 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77
36 2.77 10 2.78 1 2.78 11 2.78
18 0.749 0.499 0.078- 41 2.77 36 2.77 44 2.77 17 2.77 29 2.77 19 2.77 24 2.77 25 2.77
20 2.77 5 2.78 1 2.78 7 2.78
19 0.499 0.749 0.078- 45 2.77 38 2.77 17 2.77 21 2.77 18 2.77 26 2.77 25 2.77 23 2.77
41 2.77 1 2.78 3 2.78 2 2.78
20 0.999 0.499 0.078- 36 2.77 24 2.77 22 2.77 27 2.77 28 2.77 18 2.77 17 2.77 34 2.77
16 2.78 5 2.78 10 2.79 35 2.79
21 0.499 0.999 0.078- 37 2.77 39 2.77 23 2.77 38 2.77 19 2.77 30 2.77 31 2.77 17 2.77
22 2.77 15 2.78 2 2.78 11 2.78
22 0.249 0.249 0.079- 33 2.77 24 2.77 31 2.77 39 2.77 27 2.77 20 2.77 23 2.77 21 2.77
16 2.78 35 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 32 2.77 26 2.77 19 2.77
22 2.77 8 2.78 2 2.78 4 2.78
24 0.999 0.250 0.078- 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 2.78 6 2.79 35 2.80
25 0.499 0.499 0.078- 43 2.76 42 2.77 41 2.77 29 2.77 31 2.77 19 2.77 18 2.77 27 2.77
26 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 32 2.77 27 2.77
25 2.77 3 2.78 12 2.78 4 2.78
27 0.249 0.499 0.078- 43 2.76 22 2.77 31 2.77 20 2.77 28 2.77 25 2.77 26 2.77 34 2.78
16 2.78 33 2.78 14 2.78 12 2.78
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 9 2.78 34 2.79
29 0.749 0.249 0.078- 42 2.75 44 2.77 32 2.77 18 2.77 25 2.77 30 2.77 48 2.77 31 2.78
24 2.78 6 2.78 7 2.78 13 2.78
30 0.749 0.999 0.078- 37 2.76 40 2.76 21 2.77 29 2.77 31 2.77 48 2.77 17 2.77 28 2.77
32 2.77 13 2.78 11 2.78 9 2.78
31 0.499 0.249 0.078- 42 2.76 37 2.77 22 2.77 27 2.77 25 2.77 21 2.77 30 2.77 29 2.78
15 2.78 14 2.78 13 2.78 33 2.78
32 0.999 1.000 0.078- 47 2.76 46 2.77 29 2.77 48 2.77 23 2.77 26 2.77 30 2.77 24 2.77
28 2.78 6 2.78 4 2.78 9 2.78
33 0.332 0.333 0.157- 35 2.75 49 2.76 34 2.76 22 2.77 39 2.77 37 2.78 27 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 36 2.77 20 2.77 43 2.78 40 2.78 27 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 2.79 58 2.79
20 2.79 57 2.79 24 2.80 51 2.81
36 0.833 0.582 0.156- 20 2.77 18 2.77 41 2.77 38 2.77 44 2.77 35 2.77 17 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 21 2.77 31 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 2.77 19 2.77 36 2.77 21 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- 45 2.77 21 2.77 23 2.77 22 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 2.77 43 2.77 36 2.77 25 2.77 42 2.77 19 2.77 44 2.77 38 2.78
45 2.78 62 2.80 60 2.80 64 2.81
42 0.583 0.332 0.156- 29 2.75 31 2.76 48 2.76 49 2.76 37 2.77 25 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 34 2.78 49 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 2.77 43 2.77 39 2.77 23 2.77 26 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 46 2.77 37 2.77 32 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 2.65 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 52 2.78 62 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 62 2.77 61 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 2.81
38 2.81
65 0.490 0.358 0.326- 69 0.97 66 1.54 67 2.33 49 2.78
66 0.407 0.516 0.317- 69 0.97 65 1.54 67 2.26 49 2.65
67 0.252 0.440 0.322- 70 1.00 68 1.58 66 2.26 65 2.33 51 2.71
68 0.088 0.531 0.320- 70 0.96 67 1.58 51 2.65
69 0.403 0.441 0.333- 66 0.97 65 0.97
70 0.165 0.438 0.315- 68 0.96 67 1.00
71 0.544 0.458 0.404-
72 0.294 0.586 0.424-
73 0.412 0.466 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)
0.665591690 0.666047130 0.999969610
0.415680720 0.915961380 0.999924580
0.415675560 0.666071190 0.999951580
0.165613350 0.916081360 0.999866470
0.915677440 0.415990170 0.000097760
0.915636050 0.166072780 0.999961970
0.665712930 0.415969950 0.999917450
0.165655300 0.166088350 0.000130020
0.915547490 0.916087960 0.999865030
0.915581330 0.666006480 0.999996890
0.665642180 0.915990330 0.999910410
0.165586850 0.666055780 0.999930420
0.665724050 0.165932750 0.999942700
0.415674530 0.415939760 0.999924300
0.415638260 0.165950430 0.000070670
0.165609910 0.415947580 0.000099090
0.749065950 0.749205900 0.078258570
0.749130690 0.499283060 0.078279770
0.499109600 0.749249020 0.078301240
0.999224420 0.499197720 0.078486190
0.499042830 0.999229400 0.078277750
0.249050560 0.249466260 0.078587910
0.249131950 0.999366320 0.078236800
0.999378530 0.249530880 0.078488090
0.499119450 0.499211770 0.078141700
0.249037050 0.749367580 0.078132970
0.249050140 0.499243070 0.078260490
0.999049970 0.749195650 0.078160560
0.749161600 0.249312420 0.078255650
0.748981710 0.999366370 0.078238510
0.498841020 0.249343300 0.078264580
0.999011500 0.999549060 0.078154770
0.331553690 0.332590870 0.156541750
0.082975540 0.581792190 0.156571950
0.083516770 0.332993090 0.157326710
0.832552800 0.582216700 0.156142990
0.582854340 0.082401250 0.155929270
0.582951120 0.832180240 0.156019380
0.332819120 0.081812580 0.156138560
0.832862930 0.832510620 0.155761830
0.582977600 0.581815600 0.156066860
0.583469480 0.331524250 0.155560950
0.332779140 0.582848500 0.155632200
0.833381970 0.331875930 0.155915240
0.332501810 0.832422960 0.155941150
0.082544610 0.082659360 0.155936150
0.082073730 0.833039710 0.155539180
0.832837060 0.082329430 0.156154140
0.417834980 0.414875690 0.233403380
0.417954930 0.162839060 0.235051090
0.165256720 0.415089540 0.237456710
0.666943330 0.164545480 0.235539520
0.166104290 0.667643760 0.234402360
0.916241510 0.915422000 0.235282100
0.914249810 0.667010840 0.235000720
0.666539210 0.914956190 0.235277370
0.166656380 0.163050400 0.235353340
0.914301090 0.415284030 0.235395160
0.916388260 0.164914390 0.235408420
0.667013530 0.414921950 0.235264100
0.416746230 0.914464890 0.235351490
0.416846710 0.665602840 0.235425730
0.166480990 0.915112080 0.235172470
0.666009170 0.665226950 0.235421980
0.490425230 0.357945930 0.325700560
0.406598890 0.515645120 0.316835690
0.251757670 0.440308910 0.322344340
0.088169310 0.530752570 0.319917200
0.402606940 0.441325310 0.332899150
0.165098960 0.437526460 0.315453530
0.543921210 0.457814480 0.404089140
0.293532020 0.585842280 0.424297670
0.412200500 0.465873840 0.410775360
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)
0.66559169 0.66604713 0.99996961
0.41568072 0.91596138 0.99992458
0.41567556 0.66607119 0.99995158
0.16561335 0.91608136 0.99986647
0.91567744 0.41599017 0.00009776
0.91563605 0.16607278 0.99996197
0.66571293 0.41596995 0.99991745
0.16565530 0.16608835 0.00013002
0.91554749 0.91608796 0.99986503
0.91558133 0.66600648 0.99999689
0.66564218 0.91599033 0.99991041
0.16558685 0.66605578 0.99993042
0.66572405 0.16593275 0.99994270
0.41567453 0.41593976 0.99992430
0.41563826 0.16595043 0.00007067
0.16560991 0.41594758 0.00009909
0.74906595 0.74920590 0.07825857
0.74913069 0.49928306 0.07827977
0.49910960 0.74924902 0.07830124
0.99922442 0.49919772 0.07848619
0.49904283 0.99922940 0.07827775
0.24905056 0.24946626 0.07858791
0.24913195 0.99936632 0.07823680
0.99937853 0.24953088 0.07848809
0.49911945 0.49921177 0.07814170
0.24903705 0.74936758 0.07813297
0.24905014 0.49924307 0.07826049
0.99904997 0.74919565 0.07816056
0.74916160 0.24931242 0.07825565
0.74898171 0.99936637 0.07823851
0.49884102 0.24934330 0.07826458
0.99901150 0.99954906 0.07815477
0.33155369 0.33259087 0.15654175
0.08297554 0.58179219 0.15657195
0.08351677 0.33299309 0.15732671
0.83255280 0.58221670 0.15614299
0.58285434 0.08240125 0.15592927
0.58295112 0.83218024 0.15601938
0.33281912 0.08181258 0.15613856
0.83286293 0.83251062 0.15576183
0.58297760 0.58181560 0.15606686
0.58346948 0.33152425 0.15556095
0.33277914 0.58284850 0.15563220
0.83338197 0.33187593 0.15591524
0.33250181 0.83242296 0.15594115
0.08254461 0.08265936 0.15593615
0.08207373 0.83303971 0.15553918
0.83283706 0.08232943 0.15615414
0.41783498 0.41487569 0.23340338
0.41795493 0.16283906 0.23505109
0.16525672 0.41508954 0.23745671
0.66694333 0.16454548 0.23553952
0.16610429 0.66764376 0.23440236
0.91624151 0.91542200 0.23528210
0.91424981 0.66701084 0.23500072
0.66653921 0.91495619 0.23527737
0.16665638 0.16305040 0.23535334
0.91430109 0.41528403 0.23539516
0.91638826 0.16491439 0.23540842
0.66701353 0.41492195 0.23526410
0.41674623 0.91446489 0.23535149
0.41684671 0.66560284 0.23542573
0.16648099 0.91511208 0.23517247
0.66600917 0.66522695 0.23542198
0.49042523 0.35794593 0.32570056
0.40659889 0.51564512 0.31683569
0.25175767 0.44030891 0.32234434
0.08816931 0.53075257 0.31991720
0.40260694 0.44132531 0.33289915
0.16509896 0.43752646 0.31545353
0.54392121 0.45781448 0.40408914
0.29353202 0.58584228 0.42429767
0.41220050 0.46587384 0.41077536
position of ions in cartesian coordinates (Angst):
11.07154732 6.39507614 29.05152734
9.68619655 8.79463705 29.05021911
8.30088559 6.39530716 29.05100352
6.91438975 8.79578905 29.04853087
12.45804477 3.99414500 0.00284016
11.07218135 1.59455394 29.05130538
9.68660118 3.99395085 29.05001196
2.75730617 1.59470343 0.00377739
15.22887107 8.79585242 29.04848904
13.84293209 6.39468584 29.05231989
12.45765471 8.79491502 29.04980743
5.52809167 6.39515920 29.05038877
8.30065578 1.59320943 29.05074554
6.91428312 3.99366098 29.05021097
5.52807767 1.59337919 0.00205313
4.14188506 3.99373607 0.00287880
12.45800456 7.19352815 2.27360008
11.07328759 4.79388476 2.27421599
9.68700257 7.19394217 2.27483975
13.84557865 4.79306536 2.28021299
11.07201601 9.59413803 2.27415731
4.14410234 2.39525952 2.28316820
8.30203811 9.59545267 2.27296761
12.46327164 2.39587997 2.28026819
8.30104281 4.79320027 2.27020473
6.91513048 7.19508052 2.26995110
5.52872291 4.79350079 2.27365586
15.22949554 7.19342973 2.27075265
9.68793056 2.39378242 2.27351525
13.84382263 9.59545315 2.27301729
6.91282254 2.39407891 2.27377469
16.61689062 9.59720725 2.27058444
5.51960339 3.19338353 4.54791514
4.14507736 5.58609922 4.54879252
2.77187258 3.19724546 4.57072012
12.45791865 5.59017517 4.53633020
6.91883491 0.79117865 4.53012112
11.07627017 7.99020934 4.53273903
4.14345620 0.78552651 4.53620150
13.84884883 7.99338150 4.52525658
9.68867991 5.58632399 4.53411844
8.30665578 3.18314234 4.51942054
6.92048047 5.59624142 4.52149052
11.07936005 3.18651901 4.52971352
8.30090925 7.99253983 4.53046626
1.37338185 0.79365690 4.53032100
5.52785712 7.99846157 4.51878807
9.68997017 0.79048907 4.53665414
6.93233719 3.98344428 6.78093075
5.53651463 1.56350525 6.82880069
4.13321278 3.98549756 6.89868975
8.30648355 1.57988951 6.84299076
5.54263137 6.41040624 6.80995352
15.23287388 8.78945818 6.83551209
13.83373728 6.40432924 6.82733732
12.46186729 8.78498568 6.83537467
2.75156432 1.56553444 6.83758179
12.43887086 3.98736497 6.83879676
11.07409955 1.58343161 6.83918199
9.69521127 3.98388844 6.83498915
9.68971403 8.78026845 6.83752804
8.31127374 6.39081028 6.83968489
6.91863604 8.78648247 6.83232708
11.07162926 6.38720115 6.83957594
7.42155075 3.43683108 9.46238628
7.36637407 4.95098568 9.20484044
5.23204246 4.22764228 9.36488000
3.91972459 5.09604042 9.29436574
6.91012758 4.23740128 9.67152267
4.25584165 4.20092648 9.16468537
8.56827163 4.39572266 11.73976347
6.50194745 5.62498631 12.32686997
7.15257397 4.47310490 11.93401428
--------------------------------------------------------------------------------------------------------
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 4728 (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) : 0.4225253E+04 (-0.2538969E+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 268,
dipolmoment 0.000000 0.000000 -0.000149 electrons x Angstroem
Tr[quadrupol] -14408.378946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011116 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64107923
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -400599.25926428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.41511190
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00203084
eigenvalues EBANDS = 2455.17848388
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.25347767 eV
energy without entropy = 4225.25550851 energy(sigma->0) = 4225.25415461
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4330073E+04 (-0.3932699E+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 268,
dipolmoment 0.000000 0.000000 -0.000149 electrons x Angstroem
Tr[quadrupol] -14408.378946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011116 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64107923
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -400599.25926428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.41511190
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00392054
eigenvalues EBANDS = -1874.90016758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.81922241 eV
energy without entropy = -104.82314296 energy(sigma->0) = -104.82052926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10320
total energy-change (2. order) :-0.3216538E+03 (-0.3012102E+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 268,
dipolmoment 0.000000 0.000000 -0.000149 electrons x Angstroem
Tr[quadrupol] -14408.378946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011116 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64107923
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -400599.25926428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.41511190
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01370899
eigenvalues EBANDS = -2196.56374093
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.47300732 eV
energy without entropy = -426.48671631 energy(sigma->0) = -426.47757698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10896
total energy-change (2. order) :-0.8387671E+01 (-0.8251410E+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 268,
dipolmoment 0.000000 0.000000 -0.000149 electrons x Angstroem
Tr[quadrupol] -14408.378946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011116 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64107923
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -400599.25926428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.41511190
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01061742
eigenvalues EBANDS = -2204.94832006
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.86067801 eV
energy without entropy = -434.87129543 energy(sigma->0) = -434.86421715
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11344
total energy-change (2. order) :-0.2829415E+00 (-0.2822709E+00)
number of electron 674.0000007 magnetization 69.8679013
augmentation part 188.4754533 magnetization 53.7934484
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000149 electrons x Angstroem
Tr[quadrupol] -14408.378946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011116 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10243E+02 rms(broyden)= 0.10243E+02
rms(prec ) = 0.10314E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64107923
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -400599.25926428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.41511190
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01080420
eigenvalues EBANDS = -2205.23144837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.14361954 eV
energy without entropy = -435.15442374 energy(sigma->0) = -435.14722094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9705
total energy-change (2. order) : 0.4839594E+02 (-0.1086132E+02)
number of electron 674.0000007 magnetization 66.9028830
augmentation part 199.4309882 magnetization 50.7963937
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.740492 electrons x Angstroem
Tr[quadrupol] -14396.501648
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016041 eV
added-field ion interaction 35.369367 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72320E+01 rms(broyden)= 0.72314E+01
rms(prec ) = 0.77188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9414
0.9414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.00552074
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -399777.57504626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.90492427
PAW double counting = 52314.66123718 -50606.67852913
entropy T*S EENTRO = 0.01831390
eigenvalues EBANDS = -2929.51227100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.74767624 eV
energy without entropy = -386.76599014 energy(sigma->0) = -386.75378087
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11444
total energy-change (2. order) :-0.4360272E+03 (-0.4745810E+02)
number of electron 674.0000008 magnetization 65.3223949
augmentation part 181.4818286 magnetization 44.2792386
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -6.698648 electrons x Angstroem
Tr[quadrupol] -14408.022229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.312720 eV
added-field ion interaction -260.000516 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15008E+02 rms(broyden)= 0.15008E+02
rms(prec ) = 0.20096E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6354
1.1133 0.1576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1092.33895819
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -400649.16188306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.16507695
PAW double counting = 56640.11033342 -54967.57520619
entropy T*S EENTRO = -0.00919682
eigenvalues EBANDS = -2154.07112594
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -822.77486938 eV
energy without entropy = -822.76567256 energy(sigma->0) = -822.77180378
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10036
total energy-change (2. order) : 0.3195005E+03 (-0.1209857E+02)
number of electron 674.0000007 magnetization 62.6304696
augmentation part 195.8382517 magnetization 50.3097870
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 2.376440 electrons x Angstroem
Tr[quadrupol] -14411.131423
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.165216 eV
added-field ion interaction 92.238868 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92741E+01 rms(broyden)= 0.92737E+01
rms(prec ) = 0.10487E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6462
1.4427 0.3322 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1445.72584721
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -400349.78068945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.59655687
PAW double counting = 58749.99067964 -57102.95415783
entropy T*S EENTRO = -0.01823649
eigenvalues EBANDS = -2461.26257744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -503.27440342 eV
energy without entropy = -503.25616693 energy(sigma->0) = -503.26832459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10169
total energy-change (2. order) : 0.8852631E+02 (-0.6920905E+01)
number of electron 674.0000008 magnetization 60.2725685
augmentation part 200.6924972 magnetization 48.1685620
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.256403 electrons x Angstroem
Tr[quadrupol] -14388.846133
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001923 eV
added-field ion interaction -11.482002 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56042E+01 rms(broyden)= 0.56041E+01
rms(prec ) = 0.73322E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7105
1.6963 0.6233 0.3981 0.1245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.16826956
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -399717.12215393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.35464756
PAW double counting = 61462.58272133 -59843.81888488
entropy T*S EENTRO = 0.00268207
eigenvalues EBANDS = -2878.34354938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.74809362 eV
energy without entropy = -414.75077569 energy(sigma->0) = -414.74898764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10326
total energy-change (2. order) : 0.1575707E+02 (-0.4393235E+01)
number of electron 674.0000008 magnetization 58.6099350
augmentation part 199.8183544 magnetization 44.3625012
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -2.496979 electrons x Angstroem
Tr[quadrupol] -14415.113145
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.182401 eV
added-field ion interaction -74.567389 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46722E+01 rms(broyden)= 0.46717E+01
rms(prec ) = 0.67086E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6887
1.8427 0.6607 0.4291 0.3822 0.1290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1278.90240451
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -400343.33452545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21944219
PAW double counting = 61848.00278182 -60221.07895879
entropy T*S EENTRO = -0.00487881
eigenvalues EBANDS = -2182.12545823
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.99101870 eV
energy without entropy = -398.98613989 energy(sigma->0) = -398.98939243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10284
total energy-change (2. order) : 0.1430254E+02 (-0.2377213E+01)
number of electron 674.0000007 magnetization 56.8621290
augmentation part 199.5001325 magnetization 40.8345947
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.925695 electrons x Angstroem
Tr[quadrupol] -14427.235881
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025069 eV
added-field ion interaction -38.691709 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44071E+01 rms(broyden)= 0.44069E+01
rms(prec ) = 0.55172E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6720
2.1347 0.7268 0.4182 0.4182 0.1315 0.2026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.93541732
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -400587.13961423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.37326011
PAW double counting = 62339.27069596 -60713.59374829
entropy T*S EENTRO = -0.01263311
eigenvalues EBANDS = -1961.95002888
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.68847705 eV
energy without entropy = -384.67584394 energy(sigma->0) = -384.68426602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9994
total energy-change (2. order) : 0.1044230E+02 (-0.7509763E+00)
number of electron 674.0000007 magnetization 55.8272934
augmentation part 200.5231357 magnetization 39.6215128
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.134339 electrons x Angstroem
Tr[quadrupol] -14419.216425
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000528 eV
added-field ion interaction -5.615032 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28166E+01 rms(broyden)= 0.28159E+01
rms(prec ) = 0.35470E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6388
2.0922 0.6006 0.6006 0.3986 0.3986 0.1303 0.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.03663551
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -400391.27646504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.43347742
PAW double counting = 63160.53798783 -61544.09046951
entropy T*S EENTRO = 0.00524702
eigenvalues EBANDS = -2169.32076033
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.24617305 eV
energy without entropy = -374.25142007 energy(sigma->0) = -374.24792205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10148
total energy-change (2. order) :-0.5975322E+00 (-0.3528769E+00)
number of electron 674.0000008 magnetization 55.1807055
augmentation part 200.8634764 magnetization 39.3802908
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.184937 electrons x Angstroem
Tr[quadrupol] -14413.372248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001001 eV
added-field ion interaction 5.522781 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22990E+01 rms(broyden)= 0.22990E+01
rms(prec ) = 0.28897E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5976
2.0972 0.4983 0.4983 0.4787 0.4787 0.3813 0.1306 0.2176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.17397539
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -400260.68021976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.63191568
PAW double counting = 63047.85706963 -61430.98433737
entropy T*S EENTRO = -0.00488718
eigenvalues EBANDS = -2310.26539567
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.84370522 eV
energy without entropy = -374.83881804 energy(sigma->0) = -374.84207616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10105
total energy-change (2. order) : 0.9080492E+00 (-0.1312029E+00)
number of electron 674.0000008 magnetization 53.8195329
augmentation part 200.9102436 magnetization 37.9250858
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.259240 electrons x Angstroem
Tr[quadrupol] -14410.214911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001966 eV
added-field ion interaction 6.194746 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14744E+01 rms(broyden)= 0.14744E+01
rms(prec ) = 0.17117E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6254
2.1353 0.7591 0.7591 0.5627 0.4236 0.4236 0.1305 0.2381 0.1968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.84497487
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -400193.77766164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.99815917
PAW double counting = 63036.79449741 -61419.82994239
entropy T*S EENTRO = -0.01396911
eigenvalues EBANDS = -2375.37988839
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.93565602 eV
energy without entropy = -373.92168691 energy(sigma->0) = -373.93099965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10437
total energy-change (2. order) :-0.3790051E+01 (-0.1323796E+00)
number of electron 674.0000008 magnetization 51.8736986
augmentation part 201.0680232 magnetization 36.0306990
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.409152 electrons x Angstroem
Tr[quadrupol] -14404.510784
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004897 eV
added-field ion interaction 8.556280 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12478E+01 rms(broyden)= 0.12477E+01
rms(prec ) = 0.13693E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6342
2.1158 0.9447 0.9447 0.5176 0.5176 0.3625 0.3625 0.1305 0.2370 0.2091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.20357787
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -400080.78742487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.67796464
PAW double counting = 63104.97470718 -61488.66278809
entropy T*S EENTRO = -0.00699607
eigenvalues EBANDS = -2490.55292199
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.72570726 eV
energy without entropy = -377.71871119 energy(sigma->0) = -377.72337523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10491
total energy-change (2. order) :-0.5116606E+01 (-0.1224689E+00)
number of electron 674.0000008 magnetization 49.0372708
augmentation part 201.0621861 magnetization 33.7617413
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.630764 electrons x Angstroem
Tr[quadrupol] -14401.861394
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011639 eV
added-field ion interaction 33.892186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13607E+01 rms(broyden)= 0.13606E+01
rms(prec ) = 0.16461E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6563
1.9038 1.1541 1.1541 0.6718 0.6718 0.3945 0.3945 0.1305 0.3061 0.2465
0.1921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.53274174
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -400024.16022074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.78025244
PAW double counting = 63086.93084611 -61469.36194449
entropy T*S EENTRO = -0.01852657
eigenvalues EBANDS = -2575.97363609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84231353 eV
energy without entropy = -382.82378696 energy(sigma->0) = -382.83613801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11292
total energy-change (2. order) :-0.5115208E+01 (-0.2116759E+00)
number of electron 674.0000008 magnetization 47.0223242
augmentation part 200.6594923 magnetization 32.2601718
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.806384 electrons x Angstroem
Tr[quadrupol] -14401.863503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019023 eV
added-field ion interaction 52.952348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10208E+01 rms(broyden)= 0.10208E+01
rms(prec ) = 0.11347E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6643
1.8043 1.8043 0.9135 0.6834 0.6834 0.5431 0.3718 0.3718 0.1305 0.2526
0.2240 0.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.58551945
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -400030.19358649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.75947877
PAW double counting = 62978.95943597 -61358.07703698
entropy T*S EENTRO = -0.00120019
eigenvalues EBANDS = -2594.41830646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.95752187 eV
energy without entropy = -387.95632168 energy(sigma->0) = -387.95712180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10467
total energy-change (2. order) :-0.2830253E+01 (-0.7490747E-01)
number of electron 674.0000008 magnetization 45.7744129
augmentation part 200.6520181 magnetization 31.3235004
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.934752 electrons x Angstroem
Tr[quadrupol] -14401.883964
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025562 eV
added-field ion interaction 66.959623 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75700E+00 rms(broyden)= 0.75674E+00
rms(prec ) = 0.79614E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6567
1.9253 1.9253 0.6621 0.6621 0.7475 0.7475 0.3793 0.3793 0.1305 0.3063
0.2414 0.2414 0.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1420.58625618
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -400027.15620587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.71460640
PAW double counting = 62971.74147320 -61349.99651293
entropy T*S EENTRO = -0.01108055
eigenvalues EBANDS = -2613.09448538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.78777489 eV
energy without entropy = -390.77669434 energy(sigma->0) = -390.78408138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10098
total energy-change (2. order) :-0.1290830E+01 (-0.2345002E-01)
number of electron 674.0000008 magnetization 42.2322563
augmentation part 200.5067894 magnetization 28.1735585
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.904819 electrons x Angstroem
Tr[quadrupol] -14402.047702
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023951 eV
added-field ion interaction 70.214714 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65062E+00 rms(broyden)= 0.65048E+00
rms(prec ) = 0.71422E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6829
2.0610 2.0610 0.7095 0.7095 0.7108 0.7108 0.7225 0.3987 0.3987 0.1305
0.2737 0.2594 0.2257 0.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1423.84295794
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -400028.48159700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.57975245
PAW double counting = 62987.64273121 -61366.30331920
entropy T*S EENTRO = -0.01126312
eigenvalues EBANDS = -2614.77604107
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.07860473 eV
energy without entropy = -392.06734160 energy(sigma->0) = -392.07485035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11883
total energy-change (2. order) :-0.4610410E+01 (-0.1083212E+00)
number of electron 674.0000008 magnetization 38.7357903
augmentation part 200.5257086 magnetization 25.9319073
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.966015 electrons x Angstroem
Tr[quadrupol] -14400.851490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027300 eV
added-field ion interaction 69.199136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69038E+00 rms(broyden)= 0.69036E+00
rms(prec ) = 0.79289E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7106
2.2211 2.2211 0.8800 0.8800 0.6904 0.6904 0.6700 0.5399 0.3796 0.3796
0.1305 0.3120 0.2499 0.2264 0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1422.82403125
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -400009.28092150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.23378148
PAW double counting = 62997.06163234 -61376.06615261
entropy T*S EENTRO = -0.01349015
eigenvalues EBANDS = -2633.87606993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.68901505 eV
energy without entropy = -396.67552490 energy(sigma->0) = -396.68451833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12267
total energy-change (2. order) :-0.3277074E+01 (-0.1089487E+00)
number of electron 674.0000008 magnetization 34.4350844
augmentation part 200.4771039 magnetization 22.9359263
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.978750 electrons x Angstroem
Tr[quadrupol] -14400.351140
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028025 eV
added-field ion interaction 61.350762 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71028E+00 rms(broyden)= 0.71027E+00
rms(prec ) = 0.80517E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7473
2.7371 2.3104 1.1103 1.1103 0.6542 0.6542 0.6363 0.6363 0.3851 0.3851
0.1305 0.3203 0.1891 0.2374 0.2374 0.2228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1414.97493175
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -400008.40954784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.09044201
PAW double counting = 62945.75187414 -61324.42346154
entropy T*S EENTRO = -0.01373069
eigenvalues EBANDS = -2628.36477115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.96608924 eV
energy without entropy = -399.95235855 energy(sigma->0) = -399.96151234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12537
total energy-change (2. order) :-0.3275293E+01 (-0.1352490E+00)
number of electron 674.0000008 magnetization 30.2941624
augmentation part 200.3433994 magnetization 20.2624059
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.922836 electrons x Angstroem
Tr[quadrupol] -14400.383368
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024914 eV
added-field ion interaction 49.585742 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61049E+00 rms(broyden)= 0.61048E+00
rms(prec ) = 0.69961E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8021
3.7705 2.2299 1.2361 1.2361 0.6504 0.6504 0.6537 0.6537 0.4846 0.3898
0.3898 0.1305 0.2861 0.2587 0.2271 0.1890 0.2002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.21302308
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -400018.20551698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.86801149
PAW double counting = 62860.17914877 -61238.25338631
entropy T*S EENTRO = -0.01633929
eigenvalues EBANDS = -2608.45449717
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.24138235 eV
energy without entropy = -403.22504306 energy(sigma->0) = -403.23593592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12379
total energy-change (2. order) :-0.3518538E+01 (-0.1122429E+00)
number of electron 674.0000008 magnetization 25.4038393
augmentation part 200.1949846 magnetization 16.9827219
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.798583 electrons x Angstroem
Tr[quadrupol] -14400.785168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018657 eV
added-field ion interaction 35.761421 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67618E+00 rms(broyden)= 0.67617E+00
rms(prec ) = 0.81208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8552
4.7494 2.2985 1.3681 1.3681 0.6790 0.6790 0.6650 0.6650 0.5797 0.3884
0.3884 0.1305 0.2913 0.2913 0.2447 0.2274 0.1891 0.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.39495937
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -400034.84800057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.28496822
PAW double counting = 62779.07641846 -61156.74959590
entropy T*S EENTRO = -0.02433248
eigenvalues EBANDS = -2579.32251145
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.75992029 eV
energy without entropy = -406.73558781 energy(sigma->0) = -406.75180947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12665
total energy-change (2. order) :-0.2838296E+01 (-0.1297749E+00)
number of electron 674.0000008 magnetization 24.2148747
augmentation part 200.0374860 magnetization 18.0673506
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.630661 electrons x Angstroem
Tr[quadrupol] -14404.034460
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011636 eV
added-field ion interaction 52.703071 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67673E+00 rms(broyden)= 0.67672E+00
rms(prec ) = 0.80496E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8101
4.7161 2.2819 1.3581 1.3581 0.6766 0.6766 0.6667 0.6667 0.5816 0.3884
0.3884 0.1305 0.2916 0.2916 0.2458 0.2272 0.1891 0.1904 0.0655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.34362993
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -400070.28015061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.19338293
PAW double counting = 62666.27449040 -61043.44128999
entropy T*S EENTRO = -0.02095386
eigenvalues EBANDS = -2562.09549952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.59821665 eV
energy without entropy = -409.57726280 energy(sigma->0) = -409.59123203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10598
total energy-change (2. order) :-0.5486291E+00 (-0.9016119E-02)
number of electron 674.0000008 magnetization 24.7924147
augmentation part 200.0002802 magnetization 19.1883543
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.596750 electrons x Angstroem
Tr[quadrupol] -14405.211598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010418 eV
added-field ion interaction 60.552017 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62931E+00 rms(broyden)= 0.62931E+00
rms(prec ) = 0.73769E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7928
4.7048 2.2685 1.3519 1.3519 0.6774 0.6774 0.6700 0.6700 0.3866 0.5892
0.3881 0.3881 0.1305 0.2956 0.2956 0.2454 0.2275 0.1889 0.1908 0.1576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1414.19379405
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -400081.54652604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.73048574
PAW double counting = 62634.97791718 -61012.02185630
entropy T*S EENTRO = -0.02066836
eigenvalues EBANDS = -2558.88816605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.14684571 eV
energy without entropy = -410.12617735 energy(sigma->0) = -410.13995626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10300
total energy-change (2. order) : 0.1689231E+00 (-0.1634961E-02)
number of electron 674.0000008 magnetization 25.2871779
augmentation part 200.0095590 magnetization 19.3932318
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.647151 electrons x Angstroem
Tr[quadrupol] -14405.223105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012252 eV
added-field ion interaction 71.458808 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61590E+00 rms(broyden)= 0.61590E+00
rms(prec ) = 0.71581E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7862
4.6810 2.2687 1.3491 1.3491 0.7920 0.6804 0.6804 0.6732 0.6732 0.5941
0.3880 0.3880 0.1305 0.2935 0.2935 0.2447 0.2274 0.1890 0.1903 0.2125
0.2125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1425.09875046
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -400076.62609248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.84270952
PAW double counting = 62648.39240971 -61025.46169267
entropy T*S EENTRO = -0.02272897
eigenvalues EBANDS = -2574.62945229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.97792265 eV
energy without entropy = -409.95519368 energy(sigma->0) = -409.97034633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10257
total energy-change (2. order) : 0.1228893E+00 (-0.8879119E-03)
number of electron 674.0000008 magnetization 26.2610363
augmentation part 200.0152037 magnetization 20.1074617
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.681560 electrons x Angstroem
Tr[quadrupol] -14405.274194
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013590 eV
added-field ion interaction 79.325265 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60489E+00 rms(broyden)= 0.60489E+00
rms(prec ) = 0.70117E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8541
4.6417 2.4007 2.3018 1.3488 1.3488 0.6940 0.6940 0.7067 0.7067 0.6085
0.3870 0.3870 0.4161 0.4161 0.1305 0.2844 0.2844 0.2471 0.2268 0.1897
0.1897 0.1789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1432.96387013
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -400072.73483569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.93326089
PAW double counting = 62655.67237185 -61032.73019529
entropy T*S EENTRO = -0.02371304
eigenvalues EBANDS = -2586.36396627
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.85503335 eV
energy without entropy = -409.83132031 energy(sigma->0) = -409.84712900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10856
total energy-change (2. order) : 0.1230762E+00 (-0.1520852E-02)
number of electron 674.0000008 magnetization 28.8610996
augmentation part 200.0266627 magnetization 22.2193137
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.642181 electrons x Angstroem
Tr[quadrupol] -14403.398070
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012065 eV
added-field ion interaction 47.917751 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66419E+00 rms(broyden)= 0.66419E+00
rms(prec ) = 0.80128E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9862
4.8903 5.0334 2.4026 1.4115 1.4115 0.8254 0.8254 0.6655 0.6655 0.6880
0.5354 0.5354 0.3881 0.3881 0.1305 0.3070 0.3070 0.2467 0.2467 0.2262
0.1892 0.1901 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.55788182
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -400065.90765937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.12517407
PAW double counting = 62659.90532669 -61036.91010125
entropy T*S EENTRO = -0.02293422
eigenvalues EBANDS = -2561.90781899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.73195719 eV
energy without entropy = -409.70902298 energy(sigma->0) = -409.72431245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13310
total energy-change (2. order) : 0.4387218E+00 (-0.6103364E-02)
number of electron 674.0000008 magnetization 33.7183111
augmentation part 200.0088696 magnetization 25.6436345
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.704527 electrons x Angstroem
Tr[quadrupol] -14402.507727
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014521 eV
added-field ion interaction 37.855584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51408E+00 rms(broyden)= 0.51407E+00
rms(prec ) = 0.57033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1217
8.1664 5.3167 2.3685 1.4284 1.4284 0.9012 0.9012 0.6653 0.6653 0.6753
0.6753 0.5662 0.3883 0.3883 0.1305 0.3606 0.3078 0.3078 0.2500 0.2500
0.2262 0.1891 0.1903 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.49325818
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -400066.26377180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.62210355
PAW double counting = 62659.63016670 -61036.46647711
entropy T*S EENTRO = -0.01819289
eigenvalues EBANDS = -2551.71849608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.29323539 eV
energy without entropy = -409.27504250 energy(sigma->0) = -409.28717109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15539
total energy-change (2. order) :-0.2817272E+00 (-0.1999610E-01)
number of electron 674.0000008 magnetization 30.0010364
augmentation part 199.9800997 magnetization 20.2301820
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.826030 electrons x Angstroem
Tr[quadrupol] -14401.627692
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019961 eV
added-field ion interaction 39.455101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57030E+00 rms(broyden)= 0.57029E+00
rms(prec ) = 0.57875E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0048
5.9402 5.3107 2.3530 1.4421 1.4421 0.8682 0.8682 0.6662 0.6662 0.4917
0.6852 0.6021 0.6021 0.3883 0.3883 0.3829 0.1305 0.3065 0.3065 0.2494
0.2494 0.2262 0.1892 0.1902 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.08733487
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -400062.15999789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.79074688
PAW double counting = 62704.75719227 -61081.65133598
entropy T*S EENTRO = -0.00988867
eigenvalues EBANDS = -2557.81718813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.57496258 eV
energy without entropy = -409.56507391 energy(sigma->0) = -409.57166636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13512
total energy-change (2. order) :-0.1270263E+01 (-0.9267255E-02)
number of electron 674.0000008 magnetization 20.9999947
augmentation part 199.9681711 magnetization 12.3398495
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.779177 electrons x Angstroem
Tr[quadrupol] -14404.258426
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017761 eV
added-field ion interaction 65.114331 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52008E+00 rms(broyden)= 0.52008E+00
rms(prec ) = 0.53716E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0201
7.9311 2.4425 2.4425 2.2794 1.4852 1.4852 0.8341 0.8341 0.6699 0.6699
0.7178 0.7178 0.4783 0.4783 0.3885 0.3885 0.1305 0.3077 0.3077 0.2553
0.2499 0.2499 0.2262 0.1892 0.1901 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1418.74876480
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -400080.91669973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.38720832
PAW double counting = 62663.18535648 -61040.01822781
entropy T*S EENTRO = -0.01387687
eigenvalues EBANDS = -2564.64592532
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.84522607 eV
energy without entropy = -410.83134920 energy(sigma->0) = -410.84060045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16527
total energy-change (2. order) :-0.1972789E+01 (-0.7170279E-01)
number of electron 674.0000008 magnetization 13.8708977
augmentation part 199.8854449 magnetization 9.5203688
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.480076 electrons x Angstroem
Tr[quadrupol] -14407.625663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006742 eV
added-field ion interaction 47.280789 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65924E+00 rms(broyden)= 0.65922E+00
rms(prec ) = 0.67649E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0856
9.3497 2.9504 2.9504 2.2803 1.5003 1.5003 0.8481 0.8481 0.6715 0.6715
0.7409 0.7409 0.3889 0.3889 0.4439 0.4439 0.1305 0.3603 0.3099 0.3099
0.2494 0.2494 0.2262 0.1891 0.1904 0.2027 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.92624151
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -400132.88375879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.49577857
PAW double counting = 62583.55529161 -60960.43101492
entropy T*S EENTRO = -0.01980287
eigenvalues EBANDS = -2494.88892392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.81801475 eV
energy without entropy = -412.79821189 energy(sigma->0) = -412.81141380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16032
total energy-change (2. order) :-0.1024759E+01 (-0.3035754E-01)
number of electron 674.0000008 magnetization 2.4169815
augmentation part 199.8487720 magnetization 0.2677106
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.141967 electrons x Angstroem
Tr[quadrupol] -14409.324674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000590 eV
added-field ion interaction 7.628153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55545E+00 rms(broyden)= 0.55544E+00
rms(prec ) = 0.57573E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1976
12.7512 3.1295 3.1295 2.2851 1.5101 1.5101 0.8936 0.8936 0.6734 0.6734
0.7068 0.7068 0.5566 0.3897 0.3897 0.4182 0.4182 0.1305 0.3128 0.3128
0.2781 0.2495 0.2495 0.2262 0.1891 0.1904 0.1740 0.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.27975866
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -400169.91217525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.54820687
PAW double counting = 62525.96106732 -60902.78885469
entropy T*S EENTRO = 0.01154407
eigenvalues EBANDS = -2418.37049438
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.84277334 eV
energy without entropy = -413.85431740 energy(sigma->0) = -413.84662136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16521
total energy-change (2. order) :-0.1228850E+01 (-0.5545942E-01)
number of electron 674.0000008 magnetization 2.0728157
augmentation part 199.8599587 magnetization 1.7927747
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.163964 electrons x Angstroem
Tr[quadrupol] -14413.636938
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000786 eV
added-field ion interaction -12.234522 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42538E+00 rms(broyden)= 0.42537E+00
rms(prec ) = 0.44106E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1771
13.3100 3.0137 3.0137 2.2352 1.5249 1.5249 0.9002 0.9002 0.6745 0.6745
0.6925 0.6925 0.6140 0.4105 0.4105 0.3868 0.3868 0.3485 0.1305 0.2991
0.2719 0.2719 0.2496 0.2496 0.2262 0.1893 0.1900 0.1734 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.41688613
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -400227.68532067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.41765766
PAW double counting = 62430.62617705 -60807.37199095
entropy T*S EENTRO = 0.00713249
eigenvalues EBANDS = -2340.91033875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.07162298 eV
energy without entropy = -415.07875547 energy(sigma->0) = -415.07400048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11658
total energy-change (2. order) :-0.8497826E-01 (-0.2053461E-02)
number of electron 674.0000008 magnetization 4.2902760
augmentation part 199.8883602 magnetization 4.1865328
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.165445 electrons x Angstroem
Tr[quadrupol] -14413.741880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000801 eV
added-field ion interaction -14.319534 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37343E+00 rms(broyden)= 0.37342E+00
rms(prec ) = 0.39157E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1997
13.7697 3.0660 3.0660 2.0792 1.6375 1.6375 1.0402 1.0402 0.7637 0.7637
0.6753 0.6753 0.5559 0.5559 0.4897 0.4897 0.3890 0.3890 0.4498 0.1305
0.3111 0.3111 0.2570 0.2488 0.2488 0.2263 0.1892 0.1902 0.1738 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.33186056
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -400226.03288675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.29992770
PAW double counting = 62455.92669709 -60832.99554458
entropy T*S EENTRO = 0.00562535
eigenvalues EBANDS = -2340.12045468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.15660124 eV
energy without entropy = -415.16222659 energy(sigma->0) = -415.15847636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13128
total energy-change (2. order) :-0.3565103E+00 (-0.4888214E-02)
number of electron 674.0000008 magnetization 2.6654850
augmentation part 199.9295710 magnetization 2.1889224
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.132267 electrons x Angstroem
Tr[quadrupol] -14413.152479
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000512 eV
added-field ion interaction -12.237184 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30306E+00 rms(broyden)= 0.30306E+00
rms(prec ) = 0.32645E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
16.4239 3.0973 3.0973 1.8416 1.8416 1.7809 1.1654 1.1654 0.8513 0.8513
0.6717 0.6717 0.6031 0.6031 0.5035 0.4440 0.4440 0.3891 0.3891 0.1305
0.3291 0.2976 0.2976 0.2491 0.2491 0.2263 0.2354 0.1892 0.1902 0.1738
0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.41449904
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -400210.05868122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.84309317
PAW double counting = 62521.48799237 -60899.22238624
entropy T*S EENTRO = 0.00715936
eigenvalues EBANDS = -2357.41296211
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.51311158 eV
energy without entropy = -415.52027095 energy(sigma->0) = -415.51549804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14119
total energy-change (2. order) :-0.4126952E+00 (-0.7407531E-02)
number of electron 674.0000008 magnetization 0.1751546
augmentation part 200.0070401 magnetization 0.0451635
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.213895 electrons x Angstroem
Tr[quadrupol] -14414.044759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001338 eV
added-field ion interaction -19.789344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30576E+00 rms(broyden)= 0.30575E+00
rms(prec ) = 0.35440E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3231
18.7144 2.9766 2.9766 2.0209 2.0209 1.5448 1.2087 1.2087 0.9174 0.9174
0.6714 0.6714 0.5998 0.5998 0.5624 0.4734 0.4734 0.3886 0.3886 0.3587
0.1305 0.3037 0.3037 0.2583 0.2495 0.2495 0.2263 0.1892 0.1902 0.1991
0.1738 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.86151254
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -400209.71285618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.25972793
PAW double counting = 62547.59060632 -60926.05778301
entropy T*S EENTRO = 0.00391051
eigenvalues EBANDS = -2349.29909892
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92580674 eV
energy without entropy = -415.92971725 energy(sigma->0) = -415.92711025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13026
total energy-change (2. order) :-0.4214453E-02 (-0.4115378E-02)
number of electron 674.0000008 magnetization -0.9147251
augmentation part 200.0586762 magnetization -0.5418041
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.288747 electrons x Angstroem
Tr[quadrupol] -14414.890490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002439 eV
added-field ion interaction -25.853041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29608E+00 rms(broyden)= 0.29608E+00
rms(prec ) = 0.35728E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3689
20.8333 2.7851 2.7851 2.1845 2.1845 1.4546 1.3277 1.3277 1.0008 1.0008
0.6742 0.6742 0.6611 0.6611 0.6174 0.4573 0.4573 0.3887 0.3887 0.3980
0.1305 0.3100 0.3100 0.3021 0.2494 0.2494 0.2263 0.2393 0.1892 0.1902
0.1735 0.1733 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.79671527
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -400212.08060034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.10168486
PAW double counting = 62541.14137284 -60919.93208736
entropy T*S EENTRO = 0.00493901
eigenvalues EBANDS = -2340.39021954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.93002120 eV
energy without entropy = -415.93496021 energy(sigma->0) = -415.93166753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11715
total energy-change (2. order) :-0.9034244E-01 (-0.2017066E-02)
number of electron 674.0000008 magnetization -0.3460576
augmentation part 200.0921637 magnetization 0.1831347
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.309660 electrons x Angstroem
Tr[quadrupol] -14414.889125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002805 eV
added-field ion interaction -25.877703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24867E+00 rms(broyden)= 0.24867E+00
rms(prec ) = 0.28962E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3691
21.4074 2.7735 2.7735 2.2866 2.2866 1.4310 1.4310 1.4433 0.9923 0.9923
0.6754 0.6754 0.6848 0.6848 0.6232 0.3890 0.3890 0.4330 0.4330 0.4243
0.4243 0.1305 0.3225 0.3059 0.2819 0.2489 0.2489 0.2263 0.2380 0.1892
0.1902 0.1736 0.1723 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.77168702
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -400198.61009687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.82052836
PAW double counting = 62548.03350167 -60927.11244561
entropy T*S EENTRO = 0.00622227
eigenvalues EBANDS = -2353.35793453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02036364 eV
energy without entropy = -416.02658591 energy(sigma->0) = -416.02243773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10802
total energy-change (2. order) :-0.3008936E+00 (-0.9861550E-03)
number of electron 674.0000008 magnetization 0.1946678
augmentation part 200.1119895 magnetization 0.6152632
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.277673 electrons x Angstroem
Tr[quadrupol] -14414.273837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002256 eV
added-field ion interaction -22.376158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19053E+00 rms(broyden)= 0.19053E+00
rms(prec ) = 0.22419E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3641
21.6694 2.8038 2.8038 2.2437 2.2437 1.5574 1.5574 1.4923 1.0094 1.0094
0.7461 0.7461 0.6751 0.6751 0.5762 0.5273 0.5273 0.4571 0.4571 0.3888
0.3888 0.1305 0.3406 0.3009 0.3009 0.2642 0.2495 0.2495 0.2263 0.2359
0.1892 0.1902 0.1737 0.1717 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.27378148
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -400179.36222025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.41234919
PAW double counting = 62562.94506108 -60942.17796869
entropy T*S EENTRO = 0.00517146
eigenvalues EBANDS = -2375.84560557
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32125725 eV
energy without entropy = -416.32642871 energy(sigma->0) = -416.32298107
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10675
total energy-change (2. order) :-0.1498176E+00 (-0.7144148E-03)
number of electron 674.0000008 magnetization 0.4566366
augmentation part 200.1299961 magnetization 0.7746894
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.229682 electrons x Angstroem
Tr[quadrupol] -14413.652720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001543 eV
added-field ion interaction -17.823503 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18151E+00 rms(broyden)= 0.18151E+00
rms(prec ) = 0.22738E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3543
21.8488 2.7940 2.7940 2.0650 2.0650 1.7635 1.6265 1.6265 1.0838 1.0838
0.8366 0.8366 0.6728 0.6728 0.5958 0.5958 0.5090 0.4682 0.4682 0.3887
0.3887 0.3965 0.1305 0.3172 0.3172 0.3003 0.2610 0.2483 0.2483 0.2263
0.2335 0.1892 0.1902 0.1737 0.1718 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.82714889
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -400159.68589371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.19563313
PAW double counting = 62564.50701183 -60943.74574950
entropy T*S EENTRO = 0.00427294
eigenvalues EBANDS = -2400.00167245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47107480 eV
energy without entropy = -416.47534775 energy(sigma->0) = -416.47249912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11489
total energy-change (2. order) :-0.4290985E-01 (-0.1107497E-02)
number of electron 674.0000008 magnetization 0.7726791
augmentation part 200.1518909 magnetization 0.9942649
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.180360 electrons x Angstroem
Tr[quadrupol] -14412.920783
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000952 eV
added-field ion interaction -9.152951 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15432E+00 rms(broyden)= 0.15432E+00
rms(prec ) = 0.19616E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3499
21.8991 2.8007 2.8007 2.5542 2.1451 2.1451 1.3008 1.3008 1.1960 1.1960
0.9242 0.9242 0.6730 0.6730 0.6437 0.6437 0.4663 0.4663 0.4695 0.4695
0.3888 0.3888 0.1305 0.3457 0.3253 0.3072 0.2758 0.2494 0.2494 0.2263
0.2425 0.2341 0.1892 0.1902 0.1737 0.1717 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.49829267
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -400131.55490984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.02918253
PAW double counting = 62561.48975698 -60940.74550754
entropy T*S EENTRO = 0.00365809
eigenvalues EBANDS = -2436.66263160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51398466 eV
energy without entropy = -416.51764274 energy(sigma->0) = -416.51520402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11841
total energy-change (2. order) :-0.1108995E+00 (-0.1247664E-02)
number of electron 674.0000008 magnetization 1.1880335
augmentation part 200.1784363 magnetization 1.2963634
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.094328 electrons x Angstroem
Tr[quadrupol] -14411.698434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000260 eV
added-field ion interaction -5.631281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13061E+00 rms(broyden)= 0.13060E+00
rms(prec ) = 0.16894E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3403
21.7645 2.8077 2.8077 2.9286 2.2740 2.2740 1.2867 1.2867 1.2155 1.2155
0.9564 0.9564 0.6737 0.6737 0.6749 0.6749 0.4705 0.4705 0.3888 0.3888
0.4701 0.4701 0.4465 0.1305 0.3224 0.3017 0.3017 0.2569 0.2496 0.2496
0.2263 0.2346 0.1892 0.1901 0.1908 0.1736 0.1718 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.02065361
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -400099.91903450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.78517927
PAW double counting = 62562.03599289 -60941.34044038
entropy T*S EENTRO = 0.00227206
eigenvalues EBANDS = -2471.63768118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62488417 eV
energy without entropy = -416.62715623 energy(sigma->0) = -416.62564152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11459
total energy-change (2. order) :-0.9469766E-01 (-0.9208018E-03)
number of electron 674.0000008 magnetization 1.7182763
augmentation part 200.1927423 magnetization 1.6882751
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.023539 electrons x Angstroem
Tr[quadrupol] -14410.562305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction -0.983861 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96366E-01 rms(broyden)= 0.96364E-01
rms(prec ) = 0.12280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3346
21.5010 3.2734 2.7915 2.7915 2.5035 2.5035 1.2928 1.2928 1.2339 1.2339
0.9915 0.9915 0.6741 0.6741 0.6988 0.6988 0.5349 0.5349 0.4876 0.4649
0.4649 0.3888 0.3888 0.1305 0.3323 0.3063 0.3063 0.2892 0.2571 0.2489
0.2489 0.2263 0.2328 0.1892 0.1902 0.1736 0.1718 0.1653 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.66831772
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -400072.60607945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.59060436
PAW double counting = 62562.80086259 -60942.11374954
entropy T*S EENTRO = 0.00210568
eigenvalues EBANDS = -2503.48981727
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71958183 eV
energy without entropy = -416.72168751 energy(sigma->0) = -416.72028373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11660
total energy-change (2. order) :-0.1332710E+00 (-0.9961224E-03)
number of electron 674.0000008 magnetization 1.7257240
augmentation part 200.2041611 magnetization 1.5214099
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.058460 electrons x Angstroem
Tr[quadrupol] -14409.034026
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000100 eV
added-field ion interaction 2.443474 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68486E-01 rms(broyden)= 0.68483E-01
rms(prec ) = 0.72654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3243
21.5274 3.4306 2.7849 2.7849 2.6393 2.6393 1.2846 1.2846 1.2437 1.2437
1.0113 1.0113 0.6739 0.6739 0.7058 0.7058 0.5743 0.5743 0.4486 0.4486
0.3888 0.3888 0.4316 0.4316 0.1305 0.3492 0.3095 0.3095 0.2770 0.2488
0.2488 0.2263 0.2449 0.2355 0.1892 0.1902 0.1737 0.1717 0.1653 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.09556880
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -400040.23604176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.35956995
PAW double counting = 62566.23034860 -60945.53251485
entropy T*S EENTRO = 0.00187565
eigenvalues EBANDS = -2539.19983331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85285287 eV
energy without entropy = -416.85472852 energy(sigma->0) = -416.85347809
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10805
total energy-change (2. order) :-0.9598173E-01 (-0.4062212E-03)
number of electron 674.0000008 magnetization 1.2297829
augmentation part 200.2124129 magnetization 0.9739290
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.110005 electrons x Angstroem
Tr[quadrupol] -14407.948712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000354 eV
added-field ion interaction 4.269740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64810E-01 rms(broyden)= 0.64808E-01
rms(prec ) = 0.68660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3340
21.8624 3.7408 2.8026 2.8026 2.5998 2.5998 1.5095 1.5095 1.1474 1.1474
0.9310 0.9310 0.8254 0.8254 0.6739 0.6739 0.7056 0.7056 0.5050 0.5050
0.4611 0.4611 0.3888 0.3888 0.3879 0.1305 0.3220 0.3044 0.3044 0.2765
0.2489 0.2489 0.2507 0.2263 0.2333 0.1892 0.1902 0.1737 0.1718 0.1653
0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.92158102
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -400017.74297741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.20085154
PAW double counting = 62569.77815749 -60949.08283725
entropy T*S EENTRO = 0.00204960
eigenvalues EBANDS = -2563.45383364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94883460 eV
energy without entropy = -416.95088420 energy(sigma->0) = -416.94951780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10683
total energy-change (2. order) :-0.2363271E-01 (-0.2794019E-03)
number of electron 674.0000008 magnetization 1.0230718
augmentation part 200.2221973 magnetization 0.8385860
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.142679 electrons x Angstroem
Tr[quadrupol] -14407.172331
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000596 eV
added-field ion interaction 3.409435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55375E-01 rms(broyden)= 0.55374E-01
rms(prec ) = 0.62618E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3434
21.9747 4.4054 2.8108 2.8108 2.0993 2.0993 2.0859 1.8920 1.2860 1.2860
0.9465 0.9465 0.9060 0.9060 0.6741 0.6741 0.7026 0.7026 0.5961 0.4843
0.4843 0.4600 0.4600 0.3888 0.3888 0.1305 0.3532 0.3232 0.3049 0.3049
0.2722 0.2490 0.2490 0.2480 0.2263 0.2336 0.1892 0.1902 0.1737 0.1718
0.1653 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.06103408
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -400001.90064970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.12903798
PAW double counting = 62576.66878837 -60956.03428707
entropy T*S EENTRO = 0.00168535
eigenvalues EBANDS = -2578.32625038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97246731 eV
energy without entropy = -416.97415266 energy(sigma->0) = -416.97302910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10963
total energy-change (2. order) :-0.2460486E-01 (-0.2446168E-03)
number of electron 674.0000008 magnetization 1.1300842
augmentation part 200.2306175 magnetization 0.9738732
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.159996 electrons x Angstroem
Tr[quadrupol] -14406.823286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000749 eV
added-field ion interaction 11.938452 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58378E-01 rms(broyden)= 0.58378E-01
rms(prec ) = 0.71099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3590
21.8440 5.3144 2.8076 2.8076 2.3799 2.3397 2.3397 1.3862 1.3862 1.4501
0.9772 0.9772 0.9707 0.9707 0.6739 0.6739 0.7225 0.6883 0.6883 0.5055
0.5055 0.4601 0.4601 0.3888 0.3888 0.4080 0.1305 0.3370 0.3086 0.3086
0.3041 0.2709 0.2489 0.2489 0.2478 0.2263 0.2336 0.1892 0.1902 0.1737
0.1718 0.1653 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.58989790
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -399986.34516196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.06541216
PAW double counting = 62586.05465085 -60965.48857385
entropy T*S EENTRO = 0.00160514
eigenvalues EBANDS = -2602.30307648
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99707217 eV
energy without entropy = -416.99867731 energy(sigma->0) = -416.99760722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11656
total energy-change (2. order) :-0.7822651E-01 (-0.4122072E-03)
number of electron 674.0000008 magnetization 0.7692751
augmentation part 200.2346366 magnetization 0.5808989
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.209931 electrons x Angstroem
Tr[quadrupol] -14405.759763
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001289 eV
added-field ion interaction 10.027313 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45202E-01 rms(broyden)= 0.45200E-01
rms(prec ) = 0.47056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4039
21.7915 7.7461 2.8147 2.8147 2.3536 2.3536 2.3361 1.3688 1.3688 1.3886
1.3886 0.9678 0.9678 0.9361 0.9361 0.6739 0.6739 0.6830 0.6830 0.5569
0.5026 0.5026 0.4602 0.4602 0.3888 0.3888 0.3674 0.1305 0.3284 0.3070
0.3070 0.2932 0.2696 0.2490 0.2490 0.2477 0.2263 0.2336 0.1892 0.1902
0.1737 0.1718 0.1653 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.67821860
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -399969.21751967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96428892
PAW double counting = 62596.90674907 -60976.37935762
entropy T*S EENTRO = 0.00172718
eigenvalues EBANDS = -2617.45757922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07529868 eV
energy without entropy = -417.07702586 energy(sigma->0) = -417.07587441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11814
total energy-change (2. order) :-0.1567820E+00 (-0.4692083E-03)
number of electron 674.0000008 magnetization 0.1069119
augmentation part 200.2337019 magnetization -0.0295931
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.227197 electrons x Angstroem
Tr[quadrupol] -14405.033944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001510 eV
added-field ion interaction 8.140531 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39818E-01 rms(broyden)= 0.39817E-01
rms(prec ) = 0.43245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3959
22.3274 5.9728 2.6551 2.6551 2.8121 2.0206 1.5331 1.5331 1.2215 1.2215
0.9371 0.9371 0.7144 0.7144 0.6493 0.6493 0.5045 0.5045 0.5377 0.5377
0.4370 0.4370 0.0916 0.3891 0.3586 0.3193 0.2995 0.2995 0.1654 0.1679
0.1737 0.1718 0.1903 0.1903 0.2791 0.2683 0.2322 0.2341 0.2488 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.79121571
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -399957.18511385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79843174
PAW double counting = 62598.36862285 -60977.82566372
entropy T*S EENTRO = 0.00169052
eigenvalues EBANDS = -2627.60943801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23208070 eV
energy without entropy = -417.23377122 energy(sigma->0) = -417.23264421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12297
total energy-change (2. order) :-0.2642635E-02 (-0.5280871E-03)
number of electron 674.0000008 magnetization 0.2851774
augmentation part 200.2216250 magnetization 0.3034696
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.158762 electrons x Angstroem
Tr[quadrupol] -14405.817342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000737 eV
added-field ion interaction 4.741124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20038E-01 rms(broyden)= 0.20035E-01
rms(prec ) = 0.21212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3945
21.7362 7.0774 2.6032 2.6032 2.8595 1.9535 1.9535 1.6635 1.2132 1.2132
0.9329 0.9329 0.7269 0.7269 0.6407 0.6407 0.5038 0.5038 0.5473 0.5473
0.4891 0.4891 0.0997 0.3891 0.3708 0.3291 0.2942 0.2942 0.2938 0.1653
0.1681 0.1718 0.1737 0.1906 0.1906 0.2714 0.2320 0.2348 0.2534 0.2463
0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.39258177
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -399975.77919918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.86266850
PAW double counting = 62591.19630698 -60970.60855190
entropy T*S EENTRO = 0.00176626
eigenvalues EBANDS = -2605.72846984
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23472334 eV
energy without entropy = -417.23648959 energy(sigma->0) = -417.23531209
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11052
total energy-change (2. order) :-0.3375012E-01 (-0.1719728E-03)
number of electron 674.0000008 magnetization 0.2698012
augmentation part 200.2166517 magnetization 0.2437638
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.168148 electrons x Angstroem
Tr[quadrupol] -14405.868837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000827 eV
added-field ion interaction 12.045077 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14539E-01 rms(broyden)= 0.14539E-01
rms(prec ) = 0.16188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4046
21.6653 8.0391 2.6097 2.6097 2.8702 2.0183 2.0183 1.6974 1.2105 1.2105
0.9318 0.9318 0.7622 0.7622 0.6815 0.6815 0.5146 0.5146 0.5502 0.5502
0.5212 0.5212 0.5021 0.0975 0.3899 0.3698 0.3311 0.3014 0.2930 0.2930
0.1653 0.1681 0.1718 0.1737 0.1905 0.1905 0.2710 0.2335 0.2335 0.2449
0.2495 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.69644448
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -399972.34724611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.84269317
PAW double counting = 62590.98291183 -60970.35322076
entropy T*S EENTRO = 0.00176171
eigenvalues EBANDS = -2616.51999184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26847345 eV
energy without entropy = -417.27023517 energy(sigma->0) = -417.26906069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10831
total energy-change (2. order) :-0.3154427E-01 (-0.7773845E-04)
number of electron 674.0000008 magnetization 0.1082765
augmentation part 200.2135298 magnetization 0.0784276
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.168025 electrons x Angstroem
Tr[quadrupol] -14405.598916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000826 eV
added-field ion interaction 8.526988 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13520E-01 rms(broyden)= 0.13520E-01
rms(prec ) = 0.15191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4357
21.8412 9.5790 2.6162 2.6162 2.8801 2.1445 2.1445 1.2454 1.2454 1.2853
1.2853 0.9305 0.9305 0.7380 0.7380 0.6517 0.6517 0.5906 0.5906 0.5109
0.5109 0.5157 0.5157 0.0912 0.3950 0.3808 0.3607 0.3251 0.2967 0.2967
0.2945 0.1904 0.1904 0.1653 0.1680 0.1737 0.1718 0.2708 0.2336 0.2336
0.2446 0.2482 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.17835726
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -399970.87500951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81561225
PAW double counting = 62591.30998084 -60970.66896116
entropy T*S EENTRO = 0.00171318
eigenvalues EBANDS = -2614.48988464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30001772 eV
energy without entropy = -417.30173090 energy(sigma->0) = -417.30058878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11714
total energy-change (2. order) :-0.6623446E-01 (-0.1476880E-03)
number of electron 674.0000008 magnetization 0.0422882
augmentation part 200.2123193 magnetization 0.0309199
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.156175 electrons x Angstroem
Tr[quadrupol] -14405.407262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000714 eV
added-field ion interaction 6.527723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18208E-01 rms(broyden)= 0.18208E-01
rms(prec ) = 0.25610E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4543
21.8968 10.6501 2.6023 2.6023 2.8816 2.2490 2.2490 1.5134 1.5134 1.2278
1.2278 0.9358 0.9358 0.7310 0.7310 0.6962 0.6962 0.6278 0.5540 0.5540
0.5064 0.5064 0.4871 0.4871 0.0917 0.3983 0.3691 0.3388 0.3092 0.2943
0.2943 0.2960 0.1903 0.1903 0.1653 0.1680 0.1737 0.1718 0.2708 0.2334
0.2334 0.2436 0.2484 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.17920492
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -399969.01490291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75135998
PAW double counting = 62590.33010295 -60969.68307437
entropy T*S EENTRO = 0.00170678
eigenvalues EBANDS = -2614.35882359
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36625218 eV
energy without entropy = -417.36795896 energy(sigma->0) = -417.36682111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10808
total energy-change (2. order) :-0.3647796E-01 (-0.3642460E-04)
number of electron 674.0000008 magnetization -0.0149923
augmentation part 200.2130721 magnetization -0.0180684
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.148161 electrons x Angstroem
Tr[quadrupol] -14405.612598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000642 eV
added-field ion interaction 10.613290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17059E-01 rms(broyden)= 0.17059E-01
rms(prec ) = 0.24735E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3479
17.7489 8.3525 2.5900 2.5900 2.6130 2.0088 2.0088 1.4507 1.4507 0.8863
0.8863 0.9347 0.8477 0.8477 0.7471 0.5963 0.5963 0.5169 0.5169 0.4672
0.4672 0.0745 0.4296 0.3795 0.3645 0.3351 0.1653 0.1739 0.1714 0.1674
0.1900 0.2123 0.3096 0.2882 0.2815 0.2706 0.2324 0.2516 0.2472 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.26484287
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -399969.27632682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.71717062
PAW double counting = 62589.28859714 -60968.64330246
entropy T*S EENTRO = 0.00170648
eigenvalues EBANDS = -2618.18359204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.40273015 eV
energy without entropy = -417.40443663 energy(sigma->0) = -417.40329897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10045
total energy-change (2. order) :-0.1345862E-01 (-0.1326561E-04)
number of electron 674.0000008 magnetization 0.0101825
augmentation part 200.2138408 magnetization 0.0187140
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.136864 electrons x Angstroem
Tr[quadrupol] -14405.782459
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000548 eV
added-field ion interaction 11.845838 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16906E-01 rms(broyden)= 0.16906E-01
rms(prec ) = 0.24123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3533
17.7080 8.9111 2.5951 2.5951 2.6710 2.1384 2.1384 1.5010 1.5010 0.8925
0.8925 0.9590 0.8409 0.8409 0.8230 0.6362 0.5702 0.5702 0.5325 0.5325
0.4748 0.4748 0.0795 0.3810 0.3681 0.3606 0.1653 0.1671 0.1713 0.1738
0.1900 0.2096 0.3165 0.2990 0.2860 0.2320 0.2695 0.2713 0.2518 0.2454
0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.49748490
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -399971.32369161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70851261
PAW double counting = 62588.90260484 -60968.26677356
entropy T*S EENTRO = 0.00181413
eigenvalues EBANDS = -2617.36431413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41618877 eV
energy without entropy = -417.41800289 energy(sigma->0) = -417.41679347
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10411
total energy-change (2. order) :-0.2108329E-01 (-0.1619368E-04)
number of electron 674.0000008 magnetization 0.0506578
augmentation part 200.2126726 magnetization 0.0510694
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.129830 electrons x Angstroem
Tr[quadrupol] -14405.669088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000493 eV
added-field ion interaction 7.750753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10185E-01 rms(broyden)= 0.10184E-01
rms(prec ) = 0.14511E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3625
17.5878 9.5908 2.6254 2.6254 2.6507 2.6507 2.0943 1.4669 1.4669 1.1172
0.9000 0.9000 0.9238 0.8451 0.8451 0.6777 0.5968 0.5968 0.5294 0.5294
0.4874 0.4874 0.0774 0.4026 0.3781 0.3573 0.3346 0.1653 0.1671 0.1713
0.1738 0.2037 0.1900 0.3168 0.2944 0.2853 0.2331 0.2703 0.2658 0.2444
0.2499 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.40245470
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -399972.98366333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69186563
PAW double counting = 62589.10339305 -60968.47227404
entropy T*S EENTRO = 0.00174477
eigenvalues EBANDS = -2611.60896690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43727205 eV
energy without entropy = -417.43901683 energy(sigma->0) = -417.43785364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10338
total energy-change (2. order) :-0.1073208E-01 (-0.1501806E-04)
number of electron 674.0000008 magnetization 0.0563108
augmentation part 200.2116749 magnetization 0.0477145
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.117060 electrons x Angstroem
Tr[quadrupol] -14405.710817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000401 eV
added-field ion interaction 5.591322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61386E-02 rms(broyden)= 0.61383E-02
rms(prec ) = 0.82233E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3586
17.5683 9.9118 2.6214 2.6214 2.7532 2.7532 2.0662 1.6255 1.2649 1.2649
0.9228 0.9228 0.9217 0.8865 0.8865 0.6224 0.6224 0.6427 0.5642 0.4951
0.4951 0.5017 0.5017 0.0740 0.3831 0.3831 0.3597 0.1653 0.1672 0.1738
0.1713 0.1901 0.2044 0.3217 0.3066 0.2919 0.2815 0.2695 0.2640 0.2332
0.2440 0.2500 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.24311577
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -399975.71503393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68714697
PAW double counting = 62588.40372647 -60967.77456402
entropy T*S EENTRO = 0.00178781
eigenvalues EBANDS = -2606.72235727
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44800413 eV
energy without entropy = -417.44979194 energy(sigma->0) = -417.44860007
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8717
total energy-change (2. order) :-0.2455645E-02 (-0.5038649E-05)
number of electron 674.0000008 magnetization 0.0387936
augmentation part 200.2114830 magnetization 0.0284757
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.111722 electrons x Angstroem
Tr[quadrupol] -14405.915457
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000365 eV
added-field ion interaction 8.003072 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42590E-02 rms(broyden)= 0.42588E-02
rms(prec ) = 0.50390E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3556
17.5586 10.2426 2.6209 2.6209 2.9689 2.6690 2.0681 1.7342 1.2548 1.2548
0.9366 0.9366 0.9762 0.9762 0.9392 0.6528 0.6528 0.5928 0.5928 0.5044
0.5044 0.5269 0.5269 0.0751 0.3977 0.3977 0.3591 0.1653 0.1671 0.1738
0.1713 0.1901 0.2046 0.3282 0.3149 0.3149 0.2916 0.2816 0.2702 0.2333
0.2570 0.2436 0.2496 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.65490147
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -399977.36807339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68763448
PAW double counting = 62587.62636059 -60966.99593285
entropy T*S EENTRO = 0.00182239
eigenvalues EBANDS = -2607.48534653
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45045978 eV
energy without entropy = -417.45228217 energy(sigma->0) = -417.45106724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7962
total energy-change (2. order) :-0.1604676E-02 (-0.3960358E-05)
number of electron 674.0000008 magnetization 0.0284516
augmentation part 200.2111536 magnetization 0.0205000
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.104875 electrons x Angstroem
Tr[quadrupol] -14405.906300
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000322 eV
added-field ion interaction 5.948062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32496E-02 rms(broyden)= 0.32494E-02
rms(prec ) = 0.43370E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2728
11.2350 11.2350 2.9870 2.3682 2.3682 2.4316 1.9146 1.9146 1.3866 0.8526
0.8526 0.9252 0.8614 0.7834 0.7834 0.6464 0.5242 0.5242 0.5683 0.5683
0.0664 0.4576 0.4113 0.3615 0.3568 0.3213 0.1906 0.1651 0.1670 0.1739
0.1713 0.2989 0.2861 0.2722 0.2627 0.2329 0.2368 0.2521 0.2480 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.59993525
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -399978.92698147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68819120
PAW double counting = 62586.72452523 -60966.09120727
entropy T*S EENTRO = 0.00179445
eigenvalues EBANDS = -2603.87649591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45206446 eV
energy without entropy = -417.45385890 energy(sigma->0) = -417.45266260
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7178
total energy-change (2. order) :-0.9116229E-03 (-0.1934310E-05)
number of electron 674.0000008 magnetization 0.0154590
augmentation part 200.2113180 magnetization 0.0095670
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.103227 electrons x Angstroem
Tr[quadrupol] -14405.874924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000312 eV
added-field ion interaction 4.930622 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30902E-02 rms(broyden)= 0.30901E-02
rms(prec ) = 0.42649E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2761
11.2052 11.2052 3.6794 2.4104 2.4104 2.5098 1.9471 1.8490 1.5064 0.8466
0.8466 0.9382 0.8618 0.7739 0.7739 0.7592 0.5368 0.5368 0.5633 0.5633
0.0666 0.4671 0.4228 0.4055 0.3618 0.3525 0.1903 0.1651 0.1670 0.1739
0.1713 0.3217 0.2985 0.2861 0.2719 0.2598 0.2332 0.2374 0.2509 0.2472
0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.58250549
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -399979.27681795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68852176
PAW double counting = 62586.88864360 -60966.25591939
entropy T*S EENTRO = 0.00180097
eigenvalues EBANDS = -2602.50988461
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45297608 eV
energy without entropy = -417.45477705 energy(sigma->0) = -417.45357640
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7067
total energy-change (2. order) :-0.8769851E-03 (-0.1858250E-05)
number of electron 674.0000008 magnetization 0.0011240
augmentation part 200.2115426 magnetization -0.0018754
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.100168 electrons x Angstroem
Tr[quadrupol] -14405.921353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000294 eV
added-field ion interaction 4.784478 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13038E-02 rms(broyden)= 0.13035E-02
rms(prec ) = 0.15918E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3017
13.3242 10.3076 3.9678 2.3991 2.3991 2.5819 2.0911 1.6508 1.6508 0.8369
0.8369 0.9699 0.9699 0.8600 0.7495 0.7495 0.6792 0.5350 0.5350 0.5375
0.5375 0.0662 0.4655 0.4146 0.3616 0.3487 0.1899 0.1651 0.1671 0.1739
0.1713 0.3240 0.3230 0.2971 0.2863 0.2717 0.2599 0.2332 0.2373 0.2509
0.2474 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.43637928
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -399980.14811630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68831939
PAW double counting = 62586.46650748 -60965.83367830
entropy T*S EENTRO = 0.00180542
eigenvalues EBANDS = -2601.49324408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45385306 eV
energy without entropy = -417.45565848 energy(sigma->0) = -417.45445487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6783
total energy-change (2. order) :-0.5601709E-03 (-0.1071194E-05)
number of electron 674.0000008 magnetization 0.0029301
augmentation part 200.2118924 magnetization 0.0028188
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.099111 electrons x Angstroem
Tr[quadrupol] -14406.042531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000287 eV
added-field ion interaction 6.803996 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75219E-03 rms(broyden)= 0.75180E-03
rms(prec ) = 0.80492E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3034
13.3323 10.5175 3.9837 2.3414 2.3414 2.5891 2.1027 1.8770 1.8770 1.1104
1.0523 0.7933 0.7933 0.8763 0.7860 0.7367 0.7367 0.6275 0.5491 0.5491
0.0665 0.5589 0.5297 0.4187 0.1651 0.1670 0.1736 0.1712 0.1900 0.3702
0.3624 0.3404 0.3230 0.3040 0.3040 0.2846 0.2719 0.2600 0.2337 0.2365
0.2510 0.2473 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.45590403
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -399980.37660414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68732625
PAW double counting = 62586.17984266 -60965.54594981
entropy T*S EENTRO = 0.00181244
eigenvalues EBANDS = -2603.28491872
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45441323 eV
energy without entropy = -417.45622567 energy(sigma->0) = -417.45501738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5364
total energy-change (2. order) :-0.3031607E-03 (-0.4958634E-06)
number of electron 674.0000008 magnetization 0.0044339
augmentation part 200.2116888 magnetization 0.0040363
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.098488 electrons x Angstroem
Tr[quadrupol] -14406.094425
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000284 eV
added-field ion interaction 7.642727 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60056E-03 rms(broyden)= 0.60018E-03
rms(prec ) = 0.72821E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3084
13.3446 10.6175 4.2821 2.3572 2.3572 2.4183 2.2371 2.0558 2.0558 1.2334
1.0882 0.7917 0.7917 0.9108 0.8483 0.7492 0.7492 0.6463 0.5437 0.5437
0.5738 0.5542 0.0642 0.4617 0.4088 0.3783 0.3606 0.3408 0.1903 0.1650
0.1669 0.1734 0.1714 0.3214 0.3004 0.2901 0.2812 0.2725 0.2600 0.2341
0.2365 0.2506 0.2474 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.29463812
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -399980.56710631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68777079
PAW double counting = 62586.23401598 -60965.59882344
entropy T*S EENTRO = 0.00180958
eigenvalues EBANDS = -2603.93519518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45471640 eV
energy without entropy = -417.45652598 energy(sigma->0) = -417.45531959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5134
total energy-change (2. order) :-0.2810792E-03 (-0.3617351E-06)
number of electron 674.0000008 magnetization 0.0009003
augmentation part 200.2114903 magnetization 0.0001592
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.097801 electrons x Angstroem
Tr[quadrupol] -14406.102725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000280 eV
added-field ion interaction 7.589453 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54786E-03 rms(broyden)= 0.54746E-03
rms(prec ) = 0.73842E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2496
11.4488 8.2942 5.3332 2.4706 2.4706 1.9649 1.8198 1.3388 1.3388 1.0970
1.0970 0.7755 0.7755 0.5606 0.5606 0.0612 0.7234 0.6574 0.6574 0.5700
0.5700 0.5826 0.3897 0.1775 0.1650 0.1663 0.1713 0.3628 0.3628 0.3403
0.3176 0.3020 0.2924 0.2804 0.2739 0.2338 0.2338 0.2568 0.2473 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.24136839
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -399980.79547276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68831934
PAW double counting = 62586.29840030 -60965.66248604
entropy T*S EENTRO = 0.00180687
eigenvalues EBANDS = -2603.65510763
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45499747 eV
energy without entropy = -417.45680435 energy(sigma->0) = -417.45559976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4417
total energy-change (2. order) :-0.1829012E-03 (-0.2288858E-06)
number of electron 674.0000008 magnetization 0.0020854
augmentation part 200.2115719 magnetization 0.0020451
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.097356 electrons x Angstroem
Tr[quadrupol] -14406.095436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000277 eV
added-field ion interaction 7.264399 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31250E-03 rms(broyden)= 0.31180E-03
rms(prec ) = 0.37084E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2493
11.4663 8.2566 5.5886 2.5433 2.5433 1.9850 1.8726 1.3309 1.3309 1.3578
1.0605 0.8048 0.8048 0.8155 0.5754 0.5754 0.6974 0.6974 0.0641 0.5722
0.5352 0.5352 0.4307 0.3921 0.1775 0.1650 0.1661 0.1713 0.3563 0.3632
0.3203 0.3020 0.3020 0.2913 0.2791 0.2743 0.2337 0.2337 0.2574 0.2473
0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.91631704
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -399980.93807554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68820526
PAW double counting = 62586.20277979 -60965.56672780
entropy T*S EENTRO = 0.00180936
eigenvalues EBANDS = -2603.18766255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45518038 eV
energy without entropy = -417.45698974 energy(sigma->0) = -417.45578350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3604
total energy-change (2. order) :-0.9391426E-04 (-0.1110622E-06)
number of electron 674.0000008 magnetization 0.0029093
augmentation part 200.2115489 magnetization 0.0025954
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.097195 electrons x Angstroem
Tr[quadrupol] -14406.098221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000276 eV
added-field ion interaction 7.252436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22067E-03 rms(broyden)= 0.21969E-03
rms(prec ) = 0.25339E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2527
11.4873 8.0988 5.9388 2.7147 2.7147 2.1647 1.6846 1.6846 1.3189 1.3189
1.0747 0.8713 0.8002 0.8002 0.5810 0.5810 0.7241 0.6773 0.0631 0.5486
0.5486 0.5704 0.5464 0.3915 0.1777 0.1650 0.1660 0.1713 0.3688 0.3612
0.3334 0.3176 0.2333 0.2333 0.2434 0.2473 0.2578 0.3038 0.2943 0.2737
0.2814 0.2814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.90435460
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -399981.01002188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68832305
PAW double counting = 62586.24903040 -60965.61317539
entropy T*S EENTRO = 0.00180965
eigenvalues EBANDS = -2603.10376877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45527429 eV
energy without entropy = -417.45708394 energy(sigma->0) = -417.45587751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3741
total energy-change (2. order) :-0.5730176E-04 (-0.1001433E-06)
number of electron 674.0000008 magnetization 0.0004013
augmentation part 200.2115315 magnetization -0.0001212
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.097086 electrons x Angstroem
Tr[quadrupol] -14406.100653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000276 eV
added-field ion interaction 7.244278 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19686E-03 rms(broyden)= 0.19577E-03
rms(prec ) = 0.21574E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2572
11.6861 7.9355 6.3849 2.8087 2.8087 2.1631 1.7769 1.7769 1.3279 1.3279
1.0316 1.0316 0.7989 0.7989 0.5834 0.5834 0.7403 0.5872 0.5872 0.6518
0.5900 0.0625 0.4946 0.4946 0.3912 0.1769 0.1649 0.1659 0.1712 0.3563
0.3647 0.3209 0.3058 0.3058 0.2933 0.2791 0.2739 0.2309 0.2333 0.2560
0.2396 0.2472 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.89619732
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -399981.07553561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68843934
PAW double counting = 62586.28180666 -60965.64612792
entropy T*S EENTRO = 0.00181002
eigenvalues EBANDS = -2603.03009547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45533159 eV
energy without entropy = -417.45714161 energy(sigma->0) = -417.45593493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2931
total energy-change (2. order) :-0.3079615E-04 (-0.3282277E-07)
number of electron 674.0000008 magnetization 0.0005363
augmentation part 200.2115525 magnetization 0.0005259
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.096989 electrons x Angstroem
Tr[quadrupol] -14406.102314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000275 eV
added-field ion interaction 7.237035 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14292E-03 rms(broyden)= 0.14142E-03
rms(prec ) = 0.17643E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2538
11.6588 7.8994 6.6656 3.0112 2.6964 2.1791 1.8293 1.8293 1.3407 1.3407
1.2386 1.0250 0.5835 0.5835 0.7825 0.7703 0.7703 0.6931 0.6185 0.6185
0.6315 0.0641 0.5130 0.5130 0.3920 0.1647 0.1659 0.1762 0.1712 0.1976
0.3708 0.3662 0.3222 0.2339 0.2372 0.2447 0.2473 0.2568 0.2749 0.2788
0.2931 0.3066 0.3066 0.3070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.88895476
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -399981.11011981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68839919
PAW double counting = 62586.26184780 -60965.62627690
entropy T*S EENTRO = 0.00180821
eigenvalues EBANDS = -2602.98814970
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45536239 eV
energy without entropy = -417.45717060 energy(sigma->0) = -417.45596513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2741
total energy-change (2. order) :-0.1372866E-04 (-0.2491859E-07)
number of electron 674.0000008 magnetization -0.0004433
augmentation part 200.2115564 magnetization -0.0004947
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.096928 electrons x Angstroem
Tr[quadrupol] -14406.103992
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000275 eV
added-field ion interaction 7.232521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70589E-04 rms(broyden)= 0.67501E-04
rms(prec ) = 0.78204E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2004
10.4822 8.4466 3.7472 2.7476 2.2264 2.2264 2.0670 1.6141 1.1832 1.1832
0.9371 0.8733 0.6059 0.6059 0.7291 0.7291 0.7333 0.0833 0.5554 0.5298
0.4905 0.4595 0.3822 0.1646 0.1658 0.1713 0.1773 0.3632 0.3462 0.3150
0.3030 0.3030 0.2884 0.2742 0.2742 0.2335 0.2562 0.2562 0.2476 0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.88444093
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -399981.15096351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68844717
PAW double counting = 62586.25520627 -60965.61968757
entropy T*S EENTRO = 0.00180968
eigenvalues EBANDS = -2602.94280316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45537612 eV
energy without entropy = -417.45718580 energy(sigma->0) = -417.45597934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2560
total energy-change (2. order) :-0.1360077E-04 (-0.1146701E-07)
number of electron 674.0000008 magnetization -0.0000145
augmentation part 200.2115647 magnetization 0.0001439
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.096910 electrons x Angstroem
Tr[quadrupol] -14406.089799
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000275 eV
added-field ion interaction 6.942017 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63762E-04 rms(broyden)= 0.60332E-04
rms(prec ) = 0.68630E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1964
10.4957 8.4699 3.9277 2.7814 2.2881 2.1864 2.0652 1.6675 1.3417 1.1234
0.9756 0.8932 0.7709 0.7709 0.7267 0.5888 0.5888 0.5708 0.5708 0.5451
0.0822 0.4452 0.4452 0.3788 0.1645 0.1660 0.1722 0.1722 0.3539 0.3374
0.3218 0.3026 0.3026 0.2332 0.2808 0.2741 0.2741 0.2556 0.2556 0.2476
0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.59393766
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -399981.16723439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68844227
PAW double counting = 62586.24666182 -60965.61116661
entropy T*S EENTRO = 0.00180922
eigenvalues EBANDS = -2602.63601376
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45538972 eV
energy without entropy = -417.45719893 energy(sigma->0) = -417.45599279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2186
total energy-change (2. order) :-0.3428337E-05 (-0.4627756E-08)
number of electron 674.0000008 magnetization -0.0000145
augmentation part 200.2115647 magnetization 0.0001439
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.096909 electrons x Angstroem
Tr[quadrupol] -14406.089567
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000275 eV
added-field ion interaction 6.941951 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.59387100
Ewald energy TEWEN = 350127.47754075
-Hartree energ DENC = -399981.17099932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68846939
PAW double counting = 62586.24969829 -60965.61417575
entropy T*S EENTRO = 0.00180870
eigenvalues EBANDS = -2602.63223952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45539315 eV
energy without entropy = -417.45720185 energy(sigma->0) = -417.45599605
--------------------------------------------------------------------------------------------------------
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 -73.9621 2 -73.9591 3 -73.9640 4 -73.9558 5 -73.9624
6 -73.9411 7 -73.9593 8 -73.9620 9 -73.9402 10 -73.9571
11 -73.9567 12 -73.9569 13 -73.9420 14 -73.9532 15 -73.9580
16 -73.9458 17 -74.4655 18 -74.4606 19 -74.4682 20 -74.4525
21 -74.4623 22 -74.4549 23 -74.4609 24 -74.4353 25 -74.4676
26 -74.4717 27 -74.4534 28 -74.4396 29 -74.4808 30 -74.4712
31 -74.4348 32 -74.4752 33 -74.4417 34 -74.4261 35 -74.4592
36 -74.4415 37 -74.4355 38 -74.4428 39 -74.4435 40 -74.4370
41 -74.4438 42 -74.4536 43 -74.4522 44 -74.4446 45 -74.4440
46 -74.4483 47 -74.4460 48 -74.4354 49 -73.9996 50 -73.9101
51 -74.2079 52 -73.9195 53 -73.9262 54 -73.9422 55 -73.9205
56 -73.9543 57 -73.9132 58 -73.9205 59 -73.9365 60 -73.9483
61 -73.9522 62 -73.9348 63 -73.9595 64 -73.9497 65 -41.2583
66 -41.2195 67 -40.0561 68 -40.8443 69 -77.7776 70 -77.1952
71 -75.9644 72 -76.4560 73 -94.3050
E-fermi : -0.2802 XC(G=0): -5.1598 alpha+bet : -5.3735
Fermi energy: -0.2802345992
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6877 1.00000
2 -22.4590 1.00000
3 -21.6383 1.00000
4 -20.9923 1.00000
5 -10.1036 1.00000
6 -9.8946 1.00000
7 -9.8770 1.00000
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319 -0.4181 1.00034
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321 -0.4092 1.00081
322 -0.3099 0.91698
323 -0.3039 0.85537
324 -0.2581 0.16281
325 -0.2552 0.12905
326 -0.2432 0.02656
327 -0.2394 0.00577
328 -0.2372 -0.00406
329 -0.2350 -0.01234
330 -0.2333 -0.01740
331 -0.2318 -0.02149
332 -0.2296 -0.02639
333 -0.2288 -0.02790
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335 -0.2088 -0.03068
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349 0.0189 -0.00000
350 0.0239 -0.00000
351 0.0250 -0.00000
352 0.0278 -0.00000
353 0.1494 -0.00000
354 0.2867 -0.00000
355 0.2902 -0.00000
356 0.2951 -0.00000
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362 0.6649 -0.00000
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369 1.7843 0.00000
370 2.0050 0.00000
371 2.0560 0.00000
372 2.0807 0.00000
373 2.0926 0.00000
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375 2.1115 0.00000
376 2.1191 0.00000
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379 2.2934 0.00000
380 2.2979 0.00000
381 2.3027 0.00000
382 2.3133 0.00000
383 2.3181 0.00000
384 2.3385 0.00000
385 2.3830 0.00000
386 2.4471 0.00000
387 2.4581 0.00000
388 2.4834 0.00000
389 2.7929 0.00000
390 2.7985 0.00000
391 2.8053 0.00000
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395 3.4339 0.00000
396 3.4558 0.00000
397 3.5272 0.00000
398 4.1900 0.00000
399 4.2526 0.00000
400 4.3143 0.00000
401 4.4048 0.00000
402 4.4226 0.00000
403 4.5102 0.00000
404 4.7348 0.00000
405 5.1827 0.00000
406 5.2339 0.00000
407 5.2489 0.00000
408 5.2674 0.00000
409 5.2922 0.00000
410 5.3039 0.00000
411 5.3709 0.00000
412 5.4049 0.00000
413 5.5669 0.00000
414 5.5947 0.00000
415 5.6872 0.00000
416 5.7305 0.00000
417 5.7819 0.00000
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420 5.9484 0.00000
421 5.9864 0.00000
422 6.0748 0.00000
423 6.1352 0.00000
424 6.2406 0.00000
425 6.3009 0.00000
426 6.3212 0.00000
427 6.3580 0.00000
428 6.3867 0.00000
429 6.4691 0.00000
430 6.6089 0.00000
431 6.7018 0.00000
432 6.8119 0.00000
433 6.8254 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) -37.65974
E6 (eV) : -19.9007
E8 (eV) : -17.7590
% 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 385753.24819384971.74982************ -265.10200 281.55720 151.62615
Hartree395903.76870395283.25959************ -112.40047 188.57529 182.30670
E(xc) -2991.79020 -2992.46940 -3011.41904 -0.55610 0.31367 -0.18375
Local ************************799618.19524 347.37413 -463.43928 -343.65397
n-local 309.20885 309.56454 245.21132 -1.37872 0.83455 -0.94458
augment 3336.43163 3337.08413 3450.53147 1.24099 -0.70806 0.43518
Kinetic 9857.25254 9863.33505 10179.25329 28.57611 -6.13494 9.95168
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.63310 -39.56731 -26.57219 0.00247 -0.01776 -0.03540
-------------------------------------------------------------------------------------
Total -61.90787 -59.01272 5.27793 -2.24358 0.98065 -0.49800
in kB -32.07180 -30.57195 2.73427 -1.16230 0.50803 -0.25799
external pressure = -19.97 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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0.172E-01 -.519E+00 0.286E+04 -.330E-01 0.532E+00 -.286E+04 0.895E-02 -.156E-01 -.114E+01 -.358E-03 0.443E-03 -.197E-03
0.403E-01 0.843E-01 0.287E+04 -.492E-01 -.437E-01 -.287E+04 0.761E-02 -.231E-01 -.117E+01 -.136E-03 0.856E-03 -.675E-03
0.532E+00 0.962E+00 0.287E+04 -.523E+00 -.920E+00 -.287E+04 -.122E-01 -.291E-01 -.115E+01 -.497E-04 -.133E-03 -.731E-03
0.350E+00 0.190E+00 0.287E+04 -.347E+00 -.184E+00 -.287E+04 -.395E-02 -.346E-02 -.118E+01 0.410E-03 0.588E-03 -.886E-03
0.607E+00 0.235E+00 0.287E+04 -.629E+00 -.211E+00 -.287E+04 0.247E-01 -.147E-01 -.116E+01 -.330E-03 -.107E-03 -.741E-03
0.177E+00 0.156E+00 0.287E+04 -.139E+00 -.187E+00 -.287E+04 -.238E-01 0.253E-01 -.116E+01 0.350E-03 0.678E-04 -.306E-03
0.572E+00 0.353E+00 0.287E+04 -.570E+00 -.372E+00 -.287E+04 0.705E-02 0.183E-01 -.114E+01 0.859E-04 -.832E-03 -.411E-03
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0.113E+01 0.612E+00 0.287E+04 -.113E+01 -.608E+00 -.286E+04 0.251E-02 -.374E-02 -.108E+01 -.204E-03 -.507E-03 -.238E-03
0.651E+00 -.325E+00 0.105E+04 -.654E+00 0.308E+00 -.105E+04 -.300E-02 -.139E-02 -.248E+00 0.361E-03 -.228E-03 -.218E-02
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0.261E+01 0.715E+00 0.105E+04 -.260E+01 -.726E+00 -.105E+04 0.351E-01 -.224E-01 -.147E+00 -.159E-04 -.114E-02 -.165E-02
0.455E+00 0.187E+01 0.105E+04 -.479E+00 -.186E+01 -.105E+04 0.742E-02 -.189E-01 -.241E+00 0.121E-03 0.122E-02 -.186E-02
0.363E+01 0.226E+01 0.105E+04 -.362E+01 -.223E+01 -.105E+04 -.309E-01 0.142E-01 -.190E+00 -.230E-03 0.277E-03 -.134E-02
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0.255E+01 -.283E+00 0.106E+04 -.258E+01 0.270E+00 -.106E+04 -.248E-01 -.102E-01 -.143E+00 -.276E-03 -.103E-02 -.137E-02
0.210E+01 -.892E+00 0.106E+04 -.212E+01 0.845E+00 -.106E+04 0.148E-01 -.893E-02 -.229E+00 -.148E-04 -.477E-05 -.192E-02
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0.766E+00 0.315E+01 0.106E+04 -.831E+00 -.313E+01 -.106E+04 0.165E-01 -.203E-02 -.239E+00 0.124E-03 0.591E-04 -.157E-02
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0.402E+01 0.131E+02 -.759E+03 -.422E+01 -.130E+02 0.759E+03 0.184E+00 -.999E-01 0.868E-01 -.145E-03 -.308E-03 -.200E-02
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0.544E+01 -.472E+01 -.779E+03 -.542E+01 0.472E+01 0.778E+03 -.148E-01 0.445E-02 0.404E+00 0.168E-03 -.121E-02 -.213E-02
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0.399E+01 0.103E+02 -.780E+03 -.400E+01 -.103E+02 0.779E+03 0.530E-02 0.136E-01 0.401E+00 -.293E-03 0.112E-02 -.170E-02
0.516E+01 -.505E+01 -.777E+03 -.511E+01 0.505E+01 0.777E+03 -.420E-01 0.518E-03 0.500E+00 0.311E-03 0.343E-03 -.193E-02
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-.130E+02 0.934E+01 -.751E+03 0.130E+02 -.942E+01 0.751E+03 -.272E-02 0.818E-01 0.493E+00 -.583E-04 -.358E-03 -.211E-02
-.591E+01 -.122E+02 -.742E+03 0.589E+01 0.122E+02 0.742E+03 0.707E-02 -.236E-01 0.371E+00 -.217E-03 -.852E-03 -.160E-02
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-.560E+01 -.905E+01 -.779E+03 0.560E+01 0.905E+01 0.779E+03 0.748E-03 0.603E-02 0.436E+00 -.331E-03 0.609E-03 -.132E-02
0.135E+01 0.101E+01 -.783E+03 -.138E+01 -.967E+00 0.783E+03 0.253E-01 -.371E-01 0.468E+00 0.740E-04 0.905E-03 -.192E-02
0.128E+01 -.136E+02 -.767E+03 -.134E+01 0.137E+02 0.766E+03 0.601E-01 -.335E-01 0.535E+00 0.219E-03 0.381E-03 -.171E-02
-.377E+01 0.433E+01 -.788E+03 0.377E+01 -.434E+01 0.787E+03 0.327E-02 0.874E-02 0.358E+00 0.316E-03 0.985E-03 -.217E-02
-.330E+02 0.236E+02 -.241E+04 0.334E+02 -.237E+02 0.241E+04 -.391E+00 0.138E+00 0.128E+01 -.157E-03 -.392E-03 -.943E-03
0.815E+01 0.761E+02 -.257E+04 -.801E+01 -.765E+02 0.257E+04 -.147E+00 0.361E+00 0.989E+00 -.261E-03 0.329E-03 -.697E-03
0.611E+02 0.295E+02 -.245E+04 -.614E+02 -.298E+02 0.245E+04 0.284E+00 0.225E+00 0.215E+01 0.196E-03 -.654E-03 -.818E-03
-.301E+02 0.550E+02 -.259E+04 0.301E+02 -.550E+02 0.259E+04 -.890E-02 0.586E-01 0.663E+00 -.397E-04 0.384E-03 -.619E-03
0.107E+02 -.828E+02 -.252E+04 -.106E+02 0.833E+02 0.252E+04 -.159E+00 -.456E+00 0.831E+00 0.265E-03 -.249E-03 -.402E-03
0.495E+01 -.214E+02 -.263E+04 -.497E+01 0.214E+02 0.263E+04 0.189E-01 0.661E-03 0.906E+00 0.351E-03 0.501E-03 -.187E-03
0.434E+02 -.473E+02 -.258E+04 -.436E+02 0.475E+02 0.258E+04 0.145E+00 -.253E+00 0.717E+00 0.249E-03 -.321E-03 -.187E-03
0.218E+01 0.108E+02 -.263E+04 -.218E+01 -.108E+02 0.263E+04 -.256E-02 0.316E-01 0.942E+00 -.200E-03 0.670E-03 -.713E-05
0.295E+02 0.385E+02 -.261E+04 -.296E+02 -.388E+02 0.261E+04 0.161E+00 0.327E+00 0.114E+01 0.376E-04 0.274E-05 -.734E-03
0.324E+02 0.820E+01 -.260E+04 -.328E+02 -.820E+01 0.260E+04 0.349E+00 -.428E-02 0.107E+01 0.850E-04 -.822E-03 -.718E-03
-.817E+01 0.176E+02 -.263E+04 0.816E+01 -.176E+02 0.263E+04 -.313E-02 0.278E-02 0.953E+00 0.259E-03 0.102E-03 -.707E-03
-.545E+02 0.110E+02 -.257E+04 0.546E+02 -.110E+02 0.257E+04 -.137E+00 0.727E-03 0.778E+00 -.136E-03 -.553E-03 -.729E-03
-.589E+01 0.103E+00 -.263E+04 0.589E+01 -.143E+00 0.263E+04 -.948E-02 0.431E-01 0.968E+00 -.348E-03 0.680E-03 -.129E-03
-.432E+02 -.588E+02 -.256E+04 0.432E+02 0.588E+02 0.256E+04 -.547E-01 -.731E-02 0.480E+00 -.252E-03 -.279E-04 -.271E-03
-.112E+01 -.326E+02 -.262E+04 0.116E+01 0.326E+02 0.262E+04 -.390E-01 0.730E-02 0.935E+00 0.196E-03 0.519E-03 -.309E-03
-.123E+02 -.221E+02 -.262E+04 0.122E+02 0.221E+02 0.262E+04 0.286E-01 0.146E-02 0.965E+00 -.265E-03 -.128E-03 -.698E-04
-.509E+02 0.873E+02 -.273E+03 0.555E+02 -.947E+02 0.271E+03 -.433E+01 0.704E+01 0.174E+01 -.265E-05 -.411E-04 0.667E-05
-.477E+02 -.716E+02 -.254E+03 0.521E+02 0.788E+02 0.249E+03 -.392E+01 -.643E+01 0.407E+01 -.190E-05 -.147E-05 0.209E-05
-.402E+02 0.372E+01 -.313E+03 0.476E+02 -.377E+01 0.315E+03 -.740E+01 0.487E-01 -.152E+01 -.117E-04 -.256E-04 0.232E-04
0.485E+02 -.841E+02 -.321E+03 -.520E+02 0.926E+02 0.323E+03 0.325E+01 -.796E+01 -.115E+01 -.216E-04 -.264E-05 0.607E-04
0.462E+01 0.332E+02 -.170E+04 -.379E+02 -.305E+02 0.172E+04 0.324E+02 -.295E+01 -.236E+02 -.746E-04 -.127E-03 -.319E-04
0.143E+03 0.568E+02 -.187E+04 -.164E+03 -.942E+02 0.186E+04 0.210E+02 0.367E+02 0.191E+01 -.143E-03 -.179E-03 0.247E-03
-.327E+03 0.419E+02 -.145E+04 0.377E+03 -.465E+02 0.144E+04 -.494E+02 0.530E+01 0.692E+01 0.214E-03 -.119E-03 0.427E-03
0.156E+03 -.255E+03 -.145E+04 -.186E+03 0.303E+03 0.147E+04 0.278E+02 -.433E+02 -.164E+02 -.157E-03 0.184E-03 0.506E-03
0.819E+02 0.188E+03 -.147E+04 -.876E+02 -.197E+03 0.147E+04 0.635E+01 0.418E+01 -.272E+01 -.302E-04 -.127E-03 0.424E-03
-----------------------------------------------------------------------------------------------
-.257E+02 0.703E+01 0.311E+02 0.142E-13 -.568E-13 0.364E-11 0.257E+02 -.703E+01 -.310E+02 -.234E-03 -.396E-03 -.727E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.07155 6.39508 29.05153 -0.004296 0.003973 -0.152718
9.68620 8.79464 29.05022 0.000245 -0.003873 -0.149988
8.30089 6.39531 29.05100 0.002882 0.003174 -0.155384
6.91439 8.79579 29.04853 -0.000578 0.001765 -0.174278
12.45804 3.99414 0.00284 -0.008402 -0.003068 -0.148336
11.07218 1.59455 29.05131 -0.017988 -0.005831 -0.175155
9.68660 3.99395 29.05001 -0.001805 -0.002041 -0.174194
2.75731 1.59470 0.00378 -0.007252 -0.002236 -0.149194
15.22887 8.79585 29.04849 -0.001447 0.018417 -0.168506
13.84293 6.39469 29.05232 -0.003316 0.012706 -0.151038
12.45765 8.79492 29.04981 -0.000162 0.002545 -0.171039
5.52809 6.39516 29.05039 0.002711 0.009269 -0.152567
8.30066 1.59321 29.05075 0.014757 -0.005619 -0.174557
6.91428 3.99366 29.05021 0.009316 -0.001296 -0.148287
5.52808 1.59338 0.00205 0.008035 -0.005700 -0.150740
4.14189 3.99374 0.00288 -0.000390 0.000474 -0.167419
12.45800 7.19353 2.27360 -0.006261 -0.018357 0.151196
11.07329 4.79388 2.27422 0.009497 0.010142 0.142619
9.68700 7.19394 2.27484 0.001158 -0.005542 0.179338
13.84558 4.79307 2.28021 0.041161 -0.034068 0.242147
11.07202 9.59414 2.27416 -0.015852 -0.004850 0.147984
4.14410 2.39526 2.28317 -0.018716 0.041863 0.221149
8.30204 9.59545 2.27297 0.016262 -0.000604 0.139303
12.46327 2.39588 2.28027 0.064028 0.032398 0.193575
8.30104 4.79320 2.27020 0.009618 0.017538 0.132707
6.91513 7.19508 2.26995 0.014348 0.000505 0.138669
5.52872 4.79350 2.27366 -0.047686 -0.024275 0.209111
15.22950 7.19343 2.27075 0.000278 -0.055652 0.167400
9.68793 2.39378 2.27352 0.016435 -0.024260 0.140862
13.84382 9.59545 2.27302 0.016432 0.013009 0.139519
6.91282 2.39408 2.27377 -0.047502 0.015416 0.160361
16.61689 9.59721 2.27058 -0.003340 0.013156 0.132791
5.51960 3.19338 4.54792 -0.018975 -0.002389 -0.025295
4.14508 5.58610 4.54879 0.000209 0.001150 -0.018785
2.77187 3.19725 4.57072 0.012907 0.010740 0.001940
12.45792 5.59018 4.53633 0.003421 -0.001213 0.005883
6.91883 0.79118 4.53012 0.001484 0.007787 0.004770
11.07627 7.99021 4.53274 0.005468 0.007423 -0.000348
4.14346 0.78553 4.53620 0.001618 0.010284 0.006870
13.84885 7.99338 4.52526 0.002314 0.001545 0.008377
9.68868 5.58632 4.53412 0.003841 -0.002079 -0.007878
8.30666 3.18314 4.51942 -0.003126 0.004655 0.014890
6.92048 5.59624 4.52149 -0.006316 -0.005141 0.010961
11.07936 3.18652 4.52971 -0.003596 0.003300 0.010242
8.30091 7.99254 4.53047 -0.002118 0.005685 0.000710
1.37338 0.79366 4.53032 -0.003493 0.004256 0.002914
5.52786 7.99846 4.51879 -0.005143 -0.000981 0.010880
9.68997 0.79049 4.53665 0.000229 0.004495 0.001829
6.93234 3.98344 6.78093 0.020930 0.002392 -0.057776
5.53651 1.56351 6.82880 -0.003284 0.025551 -0.001479
4.13321 3.98550 6.89869 0.018450 -0.014440 -0.063950
8.30648 1.57989 6.84299 -0.003990 0.022369 -0.006419
5.54263 6.41041 6.80995 0.002362 -0.023666 0.012466
15.23287 8.78946 6.83551 0.001286 0.008946 -0.019335
13.83374 6.40433 6.82734 0.002225 -0.004145 -0.005232
12.46187 8.78499 6.83537 -0.001035 0.002391 -0.017966
2.75156 1.56553 6.83758 0.004670 0.012564 -0.002153
12.43887 3.98736 6.83880 0.010617 0.000516 -0.010872
11.07410 1.58343 6.83918 -0.011144 0.000565 -0.014589
9.69521 3.98389 6.83499 -0.037994 0.008775 0.002661
9.68971 8.78027 6.83753 -0.003997 0.003176 -0.018299
8.31127 6.39081 6.83968 -0.025733 -0.027699 0.016665
6.91864 8.78648 6.83233 -0.002161 -0.001742 -0.019434
11.07163 6.38720 6.83958 -0.003014 0.004696 -0.018396
7.42155 3.43683 9.46239 0.237103 -0.394115 -0.127789
7.36637 4.95099 9.20484 0.485515 0.756165 -0.599076
5.23204 4.22764 9.36488 0.030158 -0.002094 -0.040454
3.91972 5.09604 9.29437 -0.242889 0.615564 0.124518
6.91013 4.23740 9.67152 -0.892857 -0.270264 -0.345112
4.25584 4.20093 9.16469 0.016848 -0.710234 -0.144565
8.56827 4.39572 11.73976 1.355051 0.612772 0.142770
6.50195 5.62499 12.32687 -1.706698 4.379416 1.019017
7.15257 4.47310 11.93401 0.718683 -5.056054 0.091508
-----------------------------------------------------------------------------------
total drift: 0.000728 0.000430 0.001690
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.1151351540 eV
energy without entropy= -455.1169438574 energy(sigma->0) = -455.11573806
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.217 7.203 7.796
2 0.376 0.216 7.203 7.796
3 0.376 0.217 7.203 7.796
4 0.376 0.216 7.204 7.796
5 0.376 0.217 7.203 7.796
6 0.376 0.216 7.205 7.797
7 0.376 0.216 7.204 7.796
8 0.376 0.217 7.203 7.796
9 0.376 0.216 7.205 7.797
10 0.376 0.216 7.204 7.796
11 0.376 0.216 7.204 7.796
12 0.376 0.216 7.204 7.796
13 0.376 0.216 7.205 7.797
14 0.376 0.216 7.204 7.796
15 0.376 0.217 7.203 7.796
16 0.377 0.216 7.203 7.797
17 0.366 0.275 7.198 7.840
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 7.838
21 0.366 0.275 7.198 7.840
22 0.366 0.274 7.198 7.838
23 0.366 0.275 7.199 7.840
24 0.366 0.274 7.201 7.841
25 0.367 0.276 7.198 7.841
26 0.367 0.276 7.198 7.841
27 0.366 0.275 7.198 7.839
28 0.366 0.275 7.201 7.841
29 0.367 0.276 7.196 7.839
30 0.366 0.275 7.197 7.839
31 0.366 0.275 7.202 7.842
32 0.367 0.276 7.197 7.839
33 0.365 0.273 7.196 7.835
34 0.365 0.272 7.198 7.834
35 0.365 0.273 7.192 7.830
36 0.365 0.272 7.198 7.835
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.198 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.199 7.837
41 0.365 0.271 7.198 7.834
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 7.836
45 0.365 0.272 7.199 7.836
46 0.365 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 7.173 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 7.201 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 7.205 7.799
63 0.376 0.216 7.200 7.792
64 0.376 0.216 7.200 7.792
65 1.164 0.633 0.359 2.155
66 1.173 0.659 0.365 2.198
67 1.142 0.699 0.339 2.181
68 1.186 0.646 0.362 2.194
69 0.147 0.646 0.000 0.793
70 0.147 0.641 0.000 0.788
71 0.154 0.628 0.000 0.783
72 0.154 0.635 0.000 0.789
73 0.519 0.710 0.137 1.367
--------------------------------------------------
tot 29.50 21.59 462.41 513.50
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): 6127.899
User time (sec): 4972.908
System time (sec): 1154.992
Elapsed time (sec): 6132.327
Maximum memory used (kb): 224364.
Average memory used (kb): N/A
Minor page faults: 490326
Major page faults: 8
Voluntary context switches: 3537