iterations/neb1_max1_image01_iter5_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 12:24:19
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 12 2.77 3 2.77 9 2.77 32 2.78 26 2.78
23 2.78
5 0.916 0.416 1.000- 16 2.77 8 2.77 7 2.77 6 2.77 10 2.77 1 2.77 18 2.78 24 2.78
20 2.78
6 0.916 0.166 1.000- 13 2.77 7 2.77 9 2.77 5 2.77 4 2.77 8 2.77 32 2.78 29 2.78
24 2.79
7 0.666 0.416 1.000- 6 2.77 5 2.77 13 2.77 14 2.77 1 2.77 3 2.77 25 2.78 29 2.78
18 2.78
8 0.166 0.166 1.000- 16 2.77 5 2.77 15 2.77 4 2.77 6 2.77 2 2.77 23 2.78 24 2.78
22 2.78
9 0.916 0.916 1.000- 13 2.77 6 2.77 11 2.77 12 2.77 4 2.77 10 2.77 32 2.78 30 2.78
28 2.78
10 0.916 0.666 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.78 17 2.78
20 2.78
11 0.666 0.916 1.000- 10 2.77 9 2.77 15 2.77 1 2.77 2 2.77 13 2.77 30 2.78 21 2.78
17 2.78
12 0.166 0.666 1.000- 4 2.77 10 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.78 26 2.78
27 2.78
13 0.666 0.166 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.78 29 2.78
31 2.78
14 0.416 0.416 1.000- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.77 12 2.77 25 2.78 31 2.78
27 2.78
15 0.416 0.166 1.000- 11 2.77 8 2.77 2 2.77 14 2.77 16 2.77 13 2.77 31 2.78 21 2.78
22 2.78
16 0.166 0.416 1.000- 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 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.77 10 2.78 1 2.78 11 2.78
18 0.750 0.500 0.078- 41 2.77 36 2.77 44 2.77 17 2.77 19 2.77 24 2.77 29 2.77 25 2.77
20 2.77 5 2.78 1 2.78 7 2.78
19 0.500 0.750 0.078- 45 2.76 38 2.77 17 2.77 21 2.77 18 2.77 25 2.77 26 2.77 41 2.77
23 2.77 1 2.78 3 2.78 2 2.78
20 1.000 0.500 0.078- 36 2.76 24 2.77 22 2.77 27 2.77 28 2.77 18 2.77 17 2.77 34 2.78
16 2.78 5 2.78 10 2.78 35 2.79
21 0.500 1.000 0.078- 39 2.76 37 2.77 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 15 2.78 2 2.78 11 2.78
22 0.249 0.250 0.078- 33 2.77 24 2.77 39 2.77 20 2.77 27 2.77 31 2.77 23 2.77 21 2.77
16 2.78 35 2.78 8 2.78 15 2.78
23 0.250 1.000 0.078- 46 2.76 39 2.77 45 2.77 21 2.77 24 2.77 19 2.77 26 2.77 32 2.77
22 2.77 8 2.78 2 2.78 4 2.78
24 1.000 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 2.77
8 2.78 5 2.78 6 2.79 35 2.80
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 18 2.77 26 2.77 29 2.77 31 2.77
27 2.77 3 2.78 14 2.78 7 2.78
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.77 19 2.77 23 2.77 25 2.77 28 2.77 32 2.77
27 2.77 3 2.78 12 2.78 4 2.78
27 0.250 0.500 0.078- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 26 2.77 34 2.78
33 2.78 16 2.78 14 2.78 12 2.78
28 1.000 0.750 0.078- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.77 32 2.77
10 2.78 12 2.78 9 2.78 34 2.79
29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 25 2.77 48 2.77 24 2.77
31 2.77 6 2.78 13 2.78 7 2.78
30 0.750 1.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 31 2.77 17 2.77
28 2.77 13 2.78 9 2.78 11 2.78
31 0.499 0.250 0.078- 42 2.76 37 2.77 22 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.77
15 2.78 14 2.78 13 2.78 33 2.78
32 1.000 1.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77
28 2.77 6 2.78 4 2.78 9 2.78
33 0.332 0.333 0.156- 35 2.75 34 2.76 49 2.77 22 2.77 39 2.77 27 2.78 37 2.78 43 2.78
31 2.78 42 2.79 50 2.80 51 2.84
34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 43 2.77 20 2.78 27 2.78 40 2.78 47 2.78
53 2.79 28 2.79 55 2.79 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.77 44 2.78 46 2.78 22 2.78 20 2.79
58 2.79 57 2.79 24 2.80 51 2.81
36 0.833 0.583 0.156- 20 2.76 18 2.77 38 2.77 41 2.77 17 2.77 44 2.77 35 2.77 34 2.77
40 2.78 55 2.80 58 2.80 64 2.80
37 0.583 0.083 0.156- 30 2.76 31 2.77 21 2.77 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 61 2.80 56 2.80 64 2.81
39 0.333 0.082 0.156- 21 2.76 23 2.77 45 2.77 22 2.77 38 2.77 46 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 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.78
34 2.78 55 2.80 56 2.81 54 2.81
41 0.583 0.582 0.156- 18 2.77 25 2.77 43 2.77 36 2.77 19 2.77 42 2.77 44 2.77 38 2.78
45 2.78 64 2.80 60 2.81 62 2.81
42 0.584 0.332 0.155- 29 2.75 31 2.76 48 2.76 25 2.76 49 2.77 37 2.77 44 2.77 41 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 2.77 47 2.78 49 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.834 0.332 0.156- 24 2.76 29 2.76 46 2.76 18 2.77 48 2.77 42 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.333 0.833 0.156- 19 2.76 43 2.77 26 2.77 39 2.77 23 2.77 47 2.77 46 2.77 38 2.78
41 2.78 63 2.80 61 2.80 62 2.81
46 0.083 0.083 0.156- 24 2.76 23 2.76 44 2.76 32 2.76 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.81 63 2.81
47 0.083 0.833 0.155- 28 2.76 32 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 0.083 0.156- 42 2.76 47 2.76 32 2.77 40 2.77 37 2.77 46 2.77 44 2.77 30 2.77
29 2.77 59 2.80 52 2.80 54 2.80
49 0.419 0.415 0.233- 66 2.64 60 2.76 42 2.77 52 2.77 33 2.77 62 2.77 43 2.78 50 2.80
53 2.80 51 2.80
50 0.419 0.163 0.235- 56 2.75 61 2.76 52 2.77 57 2.79 37 2.79 39 2.79 51 2.80 49 2.80
33 2.80
51 0.167 0.415 0.237- 68 2.64 67 2.71 58 2.79 57 2.79 55 2.79 50 2.80 49 2.80 53 2.80
35 2.81 33 2.84 34 2.84
52 0.668 0.165 0.235- 54 2.76 49 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.167 0.668 0.234- 63 2.75 54 2.76 62 2.77 34 2.79 47 2.79 43 2.79 55 2.80 49 2.80
51 2.80
54 0.917 0.916 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 0.915 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 51 2.79 34 2.79 53 2.80 36 2.80
40 2.80
56 0.667 0.915 0.235- 55 2.75 50 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81
37 2.81
57 0.167 0.163 0.235- 63 2.75 61 2.76 59 2.76 50 2.79 51 2.79 46 2.79 35 2.79 39 2.80
58 2.80
58 0.915 0.415 0.235- 60 2.75 64 2.76 59 2.76 51 2.79 55 2.79 35 2.79 44 2.79 57 2.80
36 2.80
59 0.917 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81
42 2.82
61 0.417 0.915 0.235- 62 2.76 50 2.76 64 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.417 0.666 0.235- 61 2.76 64 2.76 53 2.77 49 2.77 63 2.77 60 2.77 41 2.81 45 2.81
43 2.82
63 0.167 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 47 2.81
46 2.81
64 0.667 0.665 0.235- 62 2.76 58 2.76 61 2.76 55 2.76 60 2.77 56 2.77 36 2.80 41 2.80
38 2.81
65 0.483 0.355 0.328- 69 0.98 66 1.55 67 2.25
66 0.401 0.513 0.318- 69 0.98 65 1.55 67 2.22 49 2.64
67 0.252 0.436 0.323- 70 1.00 68 1.59 66 2.22 65 2.25 51 2.71
68 0.087 0.521 0.320- 70 0.98 67 1.59 51 2.64
69 0.396 0.441 0.336- 65 0.98 66 0.98
70 0.167 0.429 0.315- 68 0.98 67 1.00
71 0.538 0.462 0.404-
72 0.286 0.593 0.428-
73 0.407 0.467 0.410-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552
length of vectors
11.086899940 11.086899941 29.052410120 0.104149992 0.104149992 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666145050 0.666378920 0.999909660
0.416198460 0.916326980 0.999888310
0.416195570 0.666389840 0.999901070
0.166161790 0.916392170 0.999849430
0.916186270 0.416340710 0.999972600
0.916156630 0.166375520 0.999894280
0.666211140 0.416333220 0.999874110
0.166176600 0.166389110 0.999987370
0.916117290 0.916419380 0.999851050
0.916135300 0.666372010 0.999923610
0.666176190 0.916349750 0.999871790
0.166146820 0.666391680 0.999892040
0.666240900 0.166308700 0.999885670
0.416206380 0.416319410 0.999889820
0.416190660 0.166317740 0.999959030
0.166160810 0.416326430 0.999965010
0.749560040 0.749591660 0.078141210
0.749591230 0.499670190 0.078148220
0.499581150 0.749631090 0.078177470
0.999705560 0.499564750 0.078295260
0.499527160 0.999623630 0.078148630
0.249493810 0.249803840 0.078335270
0.249605780 0.999696270 0.078124770
0.999763120 0.249823180 0.078272390
0.499577810 0.499645040 0.078077950
0.249557890 0.749695760 0.078076000
0.249506910 0.499600130 0.078171270
0.999587480 0.749530020 0.078102550
0.749638420 0.249635090 0.078135400
0.749524230 0.999713670 0.078127250
0.499372310 0.249709900 0.078149710
0.999514080 0.999803130 0.078083090
0.332081300 0.332842870 0.156315010
0.083601130 0.581924070 0.156435710
0.084003510 0.333251130 0.156953420
0.833100590 0.582574710 0.155910980
0.583495300 0.082685850 0.155689290
0.583500600 0.832501730 0.155808050
0.333399150 0.082111440 0.155864080
0.833468580 0.832714800 0.155593520
0.583449700 0.582186740 0.155891050
0.584020040 0.331851430 0.155402990
0.333303430 0.583060540 0.155555920
0.833790840 0.332233210 0.155680100
0.333108230 0.832605810 0.155796100
0.083027180 0.082858760 0.155679120
0.082693830 0.833122340 0.155446700
0.833368890 0.082549970 0.155985250
0.418958960 0.415014430 0.233395940
0.418846210 0.162939610 0.234774270
0.166617630 0.414861860 0.237196210
0.667573660 0.164825900 0.235372940
0.166931390 0.667541690 0.234431620
0.916921830 0.915515200 0.235124740
0.915054030 0.667041350 0.234867250
0.667256990 0.915104990 0.235072770
0.167319770 0.163094580 0.234967580
0.914947880 0.415468530 0.235058520
0.916985950 0.165128490 0.235179050
0.667504550 0.415147150 0.235154930
0.417415770 0.914579640 0.235129350
0.417405240 0.665592580 0.235388890
0.167102640 0.915202520 0.235009850
0.666627240 0.665423900 0.235208500
0.482602390 0.354979430 0.328282440
0.401238530 0.512839300 0.317537690
0.251834900 0.435592010 0.322798920
0.086716630 0.520903100 0.320422730
0.396068500 0.440926710 0.335654430
0.167483190 0.429058670 0.314561130
0.538326750 0.461983910 0.404017470
0.286356630 0.592793530 0.427756710
0.406741790 0.467216040 0.410328900
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
11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552
length of vectors
11.086899940 11.086899941 29.052410120 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)
0.66614505 0.66637892 0.99990966
0.41619846 0.91632698 0.99988831
0.41619557 0.66638984 0.99990107
0.16616179 0.91639217 0.99984943
0.91618627 0.41634071 0.99997260
0.91615663 0.16637552 0.99989428
0.66621114 0.41633322 0.99987411
0.16617660 0.16638911 0.99998737
0.91611729 0.91641938 0.99985105
0.91613530 0.66637201 0.99992361
0.66617619 0.91634975 0.99987179
0.16614682 0.66639168 0.99989204
0.66624090 0.16630870 0.99988567
0.41620638 0.41631941 0.99988982
0.41619066 0.16631774 0.99995903
0.16616081 0.41632643 0.99996501
0.74956004 0.74959166 0.07814121
0.74959123 0.49967019 0.07814822
0.49958115 0.74963109 0.07817747
0.99970556 0.49956475 0.07829526
0.49952716 0.99962363 0.07814863
0.24949381 0.24980384 0.07833527
0.24960578 0.99969627 0.07812477
0.99976312 0.24982318 0.07827239
0.49957781 0.49964504 0.07807795
0.24955789 0.74969576 0.07807600
0.24950691 0.49960013 0.07817127
0.99958748 0.74953002 0.07810255
0.74963842 0.24963509 0.07813540
0.74952423 0.99971367 0.07812725
0.49937231 0.24970990 0.07814971
0.99951408 0.99980313 0.07808309
0.33208130 0.33284287 0.15631501
0.08360113 0.58192407 0.15643571
0.08400351 0.33325113 0.15695342
0.83310059 0.58257471 0.15591098
0.58349530 0.08268585 0.15568929
0.58350060 0.83250173 0.15580805
0.33339915 0.08211144 0.15586408
0.83346858 0.83271480 0.15559352
0.58344970 0.58218674 0.15589105
0.58402004 0.33185143 0.15540299
0.33330343 0.58306054 0.15555592
0.83379084 0.33223321 0.15568010
0.33310823 0.83260581 0.15579610
0.08302718 0.08285876 0.15567912
0.08269383 0.83312234 0.15544670
0.83336889 0.08254997 0.15598525
0.41895896 0.41501443 0.23339594
0.41884621 0.16293961 0.23477427
0.16661763 0.41486186 0.23719621
0.66757366 0.16482590 0.23537294
0.16693139 0.66754169 0.23443162
0.91692183 0.91551520 0.23512474
0.91505403 0.66704135 0.23486725
0.66725699 0.91510499 0.23507277
0.16731977 0.16309458 0.23496758
0.91494788 0.41546853 0.23505852
0.91698595 0.16512849 0.23517905
0.66750455 0.41514715 0.23515493
0.41741577 0.91457964 0.23512935
0.41740524 0.66559258 0.23538889
0.16710264 0.91520252 0.23500985
0.66662724 0.66542390 0.23520850
0.48260239 0.35497943 0.32828244
0.40123853 0.51283930 0.31753769
0.25183490 0.43559201 0.32279892
0.08671663 0.52090310 0.32042273
0.39606850 0.44092671 0.33565443
0.16748319 0.42905867 0.31456113
0.53832675 0.46198391 0.40401747
0.28635663 0.59279353 0.42775671
0.40674179 0.46721604 0.41032890
position of ions in cartesian coordinates (Angst):
11.07952171 6.39826186 29.04978553
9.69396343 8.79814741 29.04916526
8.30841737 6.39836671 29.04953597
6.92219327 8.79877334 29.04803570
12.46562939 3.99751074 29.05161408
11.07963125 1.59746071 29.04933870
9.69413862 3.99743882 29.04875271
2.76475304 1.59759120 29.05204319
15.23702569 8.79903459 29.04808276
13.85110029 6.39819552 29.05019081
12.46556774 8.79836604 29.04868531
5.53616209 6.39838438 29.04927362
8.30847015 1.59681914 29.04908856
6.92228430 3.99730622 29.04920913
5.53623827 1.59690594 29.05121984
4.15009300 3.99737363 29.05139358
12.46562101 7.19723207 2.27019048
11.08053965 4.79760182 2.27039414
9.69434865 7.19761065 2.27124392
13.85294770 4.79658944 2.27466600
11.07957120 9.59792328 2.27040605
4.15088799 2.39850082 2.27582839
8.30912055 9.59862074 2.26971286
12.46915597 2.39868651 2.27400158
8.30852646 4.79736034 2.26835262
6.92272428 7.19823159 2.26829597
5.53576646 4.79692914 2.27106380
15.23730852 7.19664023 2.26906731
9.69500578 2.39688056 2.27002169
13.85176283 9.59878780 2.26978491
6.92074517 2.39759885 2.27043743
16.62387120 9.59964676 2.26850195
5.52684994 3.19580313 4.54132778
4.15274432 5.58736550 4.54483440
2.77869947 3.19972306 4.55987513
12.46597663 5.59361264 4.52958973
6.92751888 0.79391125 4.52314910
11.08414444 7.99329617 4.52659937
4.15154367 0.78839603 4.52822718
13.85669557 7.99534197 4.52036676
9.69597150 5.58988753 4.52901072
8.31457354 3.18628379 4.51483140
6.92746870 5.59827735 4.51927438
11.08587379 3.18994946 4.52288211
8.30864625 7.99429550 4.52625219
1.37983743 0.79557145 4.52285364
5.53519021 7.99925498 4.51610128
9.69708912 0.79260659 4.53174746
6.94556779 3.98477641 6.78071457
5.54695359 1.56447070 6.82075838
4.14703895 3.98331150 6.89112157
8.31502650 1.58258198 6.83815118
5.55123557 6.40942624 6.81080357
15.24093327 8.79035308 6.83094038
13.84282281 6.40462221 6.82345967
12.47065019 8.78641443 6.82943052
2.75916419 1.56595865 6.82637450
12.44706460 3.98913647 6.82901653
11.08191299 1.58548731 6.83251821
9.70190360 3.98605073 6.83181747
9.69777333 8.78137026 6.83107431
8.31740928 6.39071179 6.83861457
6.92602961 8.78735087 6.82760254
11.07957359 6.38909220 6.83337381
7.31837511 3.40834813 9.53739608
7.29139043 4.92404552 9.22523520
5.20675084 4.18235281 9.37808661
3.84901886 5.00147039 9.30905256
6.83542698 4.23357412 9.75157016
4.23533463 4.11962270 9.13875896
8.52935950 4.43575561 11.73768123
6.46092857 5.69172902 12.42736337
7.09949426 4.48599210 11.92104349
--------------------------------------------------------------------------------------------------------
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 4751 (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) : 0.4220971E+04 (-0.2538597E+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 263,
dipolmoment 0.000000 0.000000 -0.000177 electrons x Angstroem
Tr[quadrupol] -14402.810313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010577 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64161042
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -400488.15158457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.19399777
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00250351
eigenvalues EBANDS = 2458.47969563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4220.97108099 eV
energy without entropy = 4220.97358450 energy(sigma->0) = 4220.97191549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4326650E+04 (-0.3927450E+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 263,
dipolmoment 0.000000 0.000000 -0.000177 electrons x Angstroem
Tr[quadrupol] -14402.810313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010577 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64161042
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -400488.15158457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.19399777
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00309316
eigenvalues EBANDS = -1868.17633017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.67934813 eV
energy without entropy = -105.68244129 energy(sigma->0) = -105.68037918
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10288
total energy-change (2. order) :-0.3207876E+03 (-0.3004011E+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 263,
dipolmoment 0.000000 0.000000 -0.000177 electrons x Angstroem
Tr[quadrupol] -14402.810313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010577 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64161042
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -400488.15158457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.19399777
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00956546
eigenvalues EBANDS = -2188.97036807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.46691374 eV
energy without entropy = -426.47647920 energy(sigma->0) = -426.47010222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10896
total energy-change (2. order) :-0.8473402E+01 (-0.8315371E+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 263,
dipolmoment 0.000000 0.000000 -0.000177 electrons x Angstroem
Tr[quadrupol] -14402.810313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010577 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64161042
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -400488.15158457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.19399777
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01589746
eigenvalues EBANDS = -2197.45010228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.94031595 eV
energy without entropy = -434.95621341 energy(sigma->0) = -434.94561510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11136
total energy-change (2. order) :-0.2895864E+00 (-0.2888669E+00)
number of electron 674.0000011 magnetization 69.8828373
augmentation part 188.3732751 magnetization 53.6110258
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.000177 electrons x Angstroem
Tr[quadrupol] -14402.810313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010577 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10082E+02 rms(broyden)= 0.10082E+02
rms(prec ) = 0.10155E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64161042
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -400488.15158457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.19399777
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01596030
eigenvalues EBANDS = -2197.73975149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.22990231 eV
energy without entropy = -435.24586261 energy(sigma->0) = -435.23522241
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9705
total energy-change (2. order) : 0.4576254E+02 (-0.1070775E+02)
number of electron 674.0000012 magnetization 67.0917917
augmentation part 199.4927915 magnetization 51.4636060
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.907149 electrons x Angstroem
Tr[quadrupol] -14389.723231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024075 eV
added-field ion interaction 38.005233 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73268E+01 rms(broyden)= 0.73262E+01
rms(prec ) = 0.78856E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8933
0.8933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.63334606
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399636.01070056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.28729395
PAW double counting = 52173.54918109 -50465.71902827
entropy T*S EENTRO = 0.01273646
eigenvalues EBANDS = -2957.17813291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.46736264 eV
energy without entropy = -389.48009910 energy(sigma->0) = -389.47160812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11484
total energy-change (2. order) :-0.4520786E+03 (-0.4828427E+02)
number of electron 674.0000011 magnetization 65.5322191
augmentation part 180.6431995 magnetization 45.1475386
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -6.851574 electrons x Angstroem
Tr[quadrupol] -14389.486413
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.373358 eV
added-field ion interaction -471.031065 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15442E+02 rms(broyden)= 0.15442E+02
rms(prec ) = 0.20835E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5987
1.0545 0.1429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 881.24776413
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -400481.76690129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.85129598
PAW double counting = 56056.42611140 -54381.18225266
entropy T*S EENTRO = 0.00290274
eigenvalues EBANDS = -2014.08286171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.54599986 eV
energy without entropy = -841.54890260 energy(sigma->0) = -841.54696744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9992
total energy-change (2. order) : 0.3437383E+03 (-0.1203446E+02)
number of electron 674.0000012 magnetization 62.6850826
augmentation part 195.6010616 magnetization 50.3527971
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 2.308833 electrons x Angstroem
Tr[quadrupol] -14403.934288
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.155951 eV
added-field ion interaction 117.395198 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92239E+01 rms(broyden)= 0.92236E+01
rms(prec ) = 0.10351E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6267
1.3943 0.3296 0.1562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1470.89143436
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -400193.99998695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.57538154
PAW double counting = 58054.28225492 -56404.10986806
entropy T*S EENTRO = -0.01005212
eigenvalues EBANDS = -2522.39477826
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.80767302 eV
energy without entropy = -497.79762090 energy(sigma->0) = -497.80432231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10162
total energy-change (2. order) : 0.7992466E+02 (-0.6737503E+01)
number of electron 674.0000012 magnetization 60.1579108
augmentation part 200.4184121 magnetization 49.0502454
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.257156 electrons x Angstroem
Tr[quadrupol] -14379.149973
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001935 eV
added-field ion interaction -14.609882 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58053E+01 rms(broyden)= 0.58052E+01
rms(prec ) = 0.77103E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7069
1.6689 0.6682 0.3706 0.1200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.04037081
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399560.20276376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14936608
PAW double counting = 60836.43546151 -59216.35641914
entropy T*S EENTRO = -0.02111343
eigenvalues EBANDS = -2918.88585560
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.88301199 eV
energy without entropy = -417.86189856 energy(sigma->0) = -417.87597418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10390
total energy-change (2. order) : 0.1832382E+02 (-0.4351183E+01)
number of electron 674.0000012 magnetization 58.4021430
augmentation part 199.1630962 magnetization 43.3144220
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -2.859673 electrons x Angstroem
Tr[quadrupol] -14410.852206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.239241 eV
added-field ion interaction -128.338918 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49427E+01 rms(broyden)= 0.49422E+01
rms(prec ) = 0.69844E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6677
1.8105 0.1243 0.5456 0.5456 0.3125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1225.07402829
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -400321.69245098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91500051
PAW double counting = 61283.29932808 -59655.35589108
entropy T*S EENTRO = 0.00433022
eigenvalues EBANDS = -2033.76148070
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.55919411 eV
energy without entropy = -399.56352433 energy(sigma->0) = -399.56063752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10254
total energy-change (2. order) : 0.2025278E+02 (-0.2149756E+01)
number of electron 674.0000012 magnetization 56.9901613
augmentation part 199.4483784 magnetization 38.8378424
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.439990 electrons x Angstroem
Tr[quadrupol] -14424.561073
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.060663 eV
added-field ion interaction -51.735980 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38176E+01 rms(broyden)= 0.38173E+01
rms(prec ) = 0.45415E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6509
2.0665 0.6107 0.4248 0.4248 0.1247 0.2537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.85554530
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -400533.50097730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.11930006
PAW double counting = 61948.29438176 -60322.89075866
entropy T*S EENTRO = -0.00093751
eigenvalues EBANDS = -1878.14091326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.30641807 eV
energy without entropy = -379.30548056 energy(sigma->0) = -379.30610557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10007
total energy-change (2. order) : 0.7294079E+01 (-0.7478759E+00)
number of electron 674.0000012 magnetization 55.7730229
augmentation part 200.5863853 magnetization 39.1727555
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.617193 electrons x Angstroem
Tr[quadrupol] -14415.375078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011144 eV
added-field ion interaction -27.698910 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23077E+01 rms(broyden)= 0.23069E+01
rms(prec ) = 0.28047E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6369
2.0917 0.5004 0.5004 0.4879 0.4879 0.1245 0.2653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.94213379
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -400314.73327640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55456868
PAW double counting = 62592.67666694 -60975.22524209
entropy T*S EENTRO = -0.00117747
eigenvalues EBANDS = -2103.18395368
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.01233868 eV
energy without entropy = -372.01116121 energy(sigma->0) = -372.01194619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10171
total energy-change (2. order) :-0.1292296E+01 (-0.3511117E+00)
number of electron 674.0000012 magnetization 54.9927789
augmentation part 200.8595268 magnetization 38.9104730
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.010254 electrons x Angstroem
Tr[quadrupol] -14408.062835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.368420 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17427E+01 rms(broyden)= 0.17427E+01
rms(prec ) = 0.20356E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6166
2.0810 0.5942 0.5942 0.4735 0.4735 0.1246 0.3463 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.28376476
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -400144.69583058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.54199297
PAW double counting = 62561.73829462 -60945.22479885
entropy T*S EENTRO = -0.00853278
eigenvalues EBANDS = -2298.89746675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.30463506 eV
energy without entropy = -373.29610228 energy(sigma->0) = -373.30179080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10183
total energy-change (2. order) :-0.9308988E+00 (-0.1353237E+00)
number of electron 674.0000012 magnetization 52.9418315
augmentation part 200.9279608 magnetization 37.1828908
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.193001 electrons x Angstroem
Tr[quadrupol] -14404.057998
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001090 eV
added-field ion interaction 6.358300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12788E+01 rms(broyden)= 0.12788E+01
rms(prec ) = 0.13731E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6552
2.0508 0.9168 0.9168 0.4954 0.4954 0.4289 0.1246 0.2660 0.2020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.00939740
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -400063.61066922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.94839121
PAW double counting = 62517.73843164 -60900.98077553
entropy T*S EENTRO = -0.01349218
eigenvalues EBANDS = -2386.28475877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.23553390 eV
energy without entropy = -374.22204172 energy(sigma->0) = -374.23103650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10545
total energy-change (2. order) :-0.6644765E+01 (-0.1777154E+00)
number of electron 674.0000012 magnetization 50.6477610
augmentation part 201.1477118 magnetization 34.9055999
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.574152 electrons x Angstroem
Tr[quadrupol] -14396.147838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009644 eV
added-field ion interaction 18.915075 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13256E+01 rms(broyden)= 0.13255E+01
rms(prec ) = 0.15209E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6616
2.0097 1.1156 1.1156 0.5279 0.5279 0.3676 0.3676 0.1246 0.2470 0.2130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.55761816
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399907.20313161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.46326411
PAW double counting = 62472.82870309 -60855.52648251
entropy T*S EENTRO = -0.00707552
eigenvalues EBANDS = -2557.95113620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.88029894 eV
energy without entropy = -380.87322341 energy(sigma->0) = -380.87794043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10729
total energy-change (2. order) :-0.4666958E+01 (-0.1790446E+00)
number of electron 674.0000012 magnetization 48.1308260
augmentation part 200.9988436 magnetization 33.0688841
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.982032 electrons x Angstroem
Tr[quadrupol] -14393.372320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028213 eV
added-field ion interaction 55.792564 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12423E+01 rms(broyden)= 0.12423E+01
rms(prec ) = 0.14691E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6733
1.6622 1.6622 1.0918 0.6048 0.6048 0.5019 0.1246 0.3609 0.3325 0.2621
0.1987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.41653836
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399846.94902770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.99550683
PAW double counting = 62454.83143570 -60835.96177938
entropy T*S EENTRO = -0.01360939
eigenvalues EBANDS = -2658.82426280
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.54725683 eV
energy without entropy = -385.53364744 energy(sigma->0) = -385.54272037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10972
total energy-change (2. order) :-0.4967987E+01 (-0.1752953E+00)
number of electron 674.0000012 magnetization 47.6242145
augmentation part 201.1610407 magnetization 33.7139737
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.178053 electrons x Angstroem
Tr[quadrupol] -14393.425503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.040601 eV
added-field ion interaction 80.988654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13439E+01 rms(broyden)= 0.13423E+01
rms(prec ) = 0.14567E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6515
1.8064 1.8064 0.7175 0.7175 0.6351 0.6351 0.3562 0.3562 0.1246 0.2522
0.2207 0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1434.60024101
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399850.30385814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.97653557
PAW double counting = 62434.63610678 -60813.88669860
entropy T*S EENTRO = 0.00015207
eigenvalues EBANDS = -2684.49566442
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.51524417 eV
energy without entropy = -390.51539624 energy(sigma->0) = -390.51529486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10051
total energy-change (2. order) : 0.2051718E+01 (-0.2165252E-01)
number of electron 674.0000012 magnetization 45.3567885
augmentation part 200.5313878 magnetization 30.9532949
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 1.106586 electrons x Angstroem
Tr[quadrupol] -14395.082289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035824 eV
added-field ion interaction 82.678733 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68865E+00 rms(broyden)= 0.68675E+00
rms(prec ) = 0.70341E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6494
1.9565 1.9565 0.7494 0.7494 0.6227 0.6227 0.3676 0.3676 0.1246 0.2869
0.2221 0.2221 0.1939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1436.29509642
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399885.10491800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.28764803
PAW double counting = 62425.67309296 -60804.79316673
entropy T*S EENTRO = -0.00802152
eigenvalues EBANDS = -2650.77119864
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.46352592 eV
energy without entropy = -388.45550440 energy(sigma->0) = -388.46085208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11397
total energy-change (2. order) :-0.5786463E+01 (-0.6132197E-01)
number of electron 674.0000012 magnetization 42.0571873
augmentation part 201.1275536 magnetization 28.8238880
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 1.288766 electrons x Angstroem
Tr[quadrupol] -14392.722209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.048590 eV
added-field ion interaction 100.135491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12653E+01 rms(broyden)= 0.12638E+01
rms(prec ) = 0.13828E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6763
2.0618 2.0618 0.8674 0.7264 0.7264 0.5871 0.5871 0.4769 0.3479 0.1246
0.2888 0.2307 0.1906 0.1906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1453.73908812
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399828.67563782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.50482799
PAW double counting = 62435.44720762 -60814.44570415
entropy T*S EENTRO = -0.00726729
eigenvalues EBANDS = -2726.77044497
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.24998893 eV
energy without entropy = -394.24272165 energy(sigma->0) = -394.24756650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11878
total energy-change (2. order) :-0.7565202E+00 (-0.8183769E-01)
number of electron 674.0000012 magnetization 38.4519467
augmentation part 200.9562228 magnetization 25.8541172
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 1.295040 electrons x Angstroem
Tr[quadrupol] -14391.693259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.049065 eV
added-field ion interaction 92.895164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10344E+01 rms(broyden)= 0.10343E+01
rms(prec ) = 0.11264E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7133
2.3415 2.3415 0.9273 0.9273 0.7664 0.5929 0.5929 0.4467 0.4467 0.1246
0.2879 0.2879 0.2113 0.2113 0.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1446.49828703
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399822.92645338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.89628369
PAW double counting = 62443.11636256 -60822.56423380
entropy T*S EENTRO = -0.01085563
eigenvalues EBANDS = -2724.97384118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.00650916 eV
energy without entropy = -394.99565353 energy(sigma->0) = -395.00289061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12525
total energy-change (2. order) :-0.4043750E+01 (-0.1181696E+00)
number of electron 674.0000012 magnetization 36.0883997
augmentation part 200.6052405 magnetization 24.4467856
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 1.260458 electrons x Angstroem
Tr[quadrupol] -14391.239003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.046479 eV
added-field ion interaction 79.132319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71561E+00 rms(broyden)= 0.71464E+00
rms(prec ) = 0.77880E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7115
2.4489 2.4489 1.0182 1.0182 0.5890 0.5890 0.6006 0.6006 0.3724 0.3390
0.3390 0.1246 0.2796 0.2221 0.1970 0.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1432.73802688
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399829.05049475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.89879348
PAW double counting = 62358.65197177 -60737.41548410
entropy T*S EENTRO = -0.01265422
eigenvalues EBANDS = -2706.81835931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.05025869 eV
energy without entropy = -399.03760447 energy(sigma->0) = -399.04604061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11767
total energy-change (2. order) :-0.3518574E+01 (-0.5400329E-01)
number of electron 674.0000012 magnetization 31.8279768
augmentation part 200.4522326 magnetization 21.0206395
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 1.200159 electrons x Angstroem
Tr[quadrupol] -14391.497078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.042139 eV
added-field ion interaction 71.765892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62579E+00 rms(broyden)= 0.62564E+00
rms(prec ) = 0.68790E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7731
3.4240 2.2848 1.2359 1.2359 0.6301 0.6301 0.6071 0.6071 0.4499 0.4499
0.1246 0.3312 0.2952 0.2308 0.2063 0.2063 0.1939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1425.37594050
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399841.40497936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.06342476
PAW double counting = 62294.98632775 -60673.16783309
entropy T*S EENTRO = -0.01490770
eigenvalues EBANDS = -2688.36474740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.56883300 eV
energy without entropy = -402.55392529 energy(sigma->0) = -402.56386376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12844
total energy-change (2. order) :-0.4217792E+01 (-0.1304006E+00)
number of electron 674.0000012 magnetization 29.6060265
augmentation part 200.1602778 magnetization 20.4142653
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 1.057718 electrons x Angstroem
Tr[quadrupol] -14392.415957
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032730 eV
added-field ion interaction 56.936708 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55886E+00 rms(broyden)= 0.55851E+00
rms(prec ) = 0.62092E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7697
3.8583 2.2556 1.2667 1.2667 0.6357 0.6357 0.5149 0.5149 0.4861 0.4861
0.3743 0.1246 0.3272 0.2960 0.2283 0.1975 0.1928 0.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1410.55616554
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399868.78298976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.76825201
PAW double counting = 62205.87840469 -60583.38542059
entropy T*S EENTRO = -0.01708246
eigenvalues EBANDS = -2647.76189634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.78662536 eV
energy without entropy = -406.76954290 energy(sigma->0) = -406.78093121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11559
total energy-change (2. order) :-0.2014451E+01 (-0.3316861E-01)
number of electron 674.0000012 magnetization 27.7414269
augmentation part 200.0736384 magnetization 19.4786984
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.964128 electrons x Angstroem
Tr[quadrupol] -14393.116680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027194 eV
added-field ion interaction 49.022158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52000E+00 rms(broyden)= 0.51995E+00
rms(prec ) = 0.57764E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7630
3.9504 2.2896 1.2957 1.2957 0.5895 0.5895 0.5977 0.5977 0.5247 0.5247
0.3587 0.3587 0.1246 0.2968 0.2968 0.2109 0.2030 0.2030 0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.64715133
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399884.01359461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.06271506
PAW double counting = 62167.58352604 -60544.95800371
entropy T*S EENTRO = -0.02171971
eigenvalues EBANDS = -2625.05909239
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.80107643 eV
energy without entropy = -408.77935672 energy(sigma->0) = -408.79383653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11332
total energy-change (2. order) :-0.1164419E+01 (-0.2109206E-01)
number of electron 674.0000012 magnetization 26.0698833
augmentation part 200.0270122 magnetization 18.6487534
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.928984 electrons x Angstroem
Tr[quadrupol] -14395.801173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025248 eV
added-field ion interaction 80.496060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45184E+00 rms(broyden)= 0.45183E+00
rms(prec ) = 0.47038E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7639
3.9809 2.3130 1.3237 1.3237 0.6844 0.6844 0.6148 0.6148 0.5373 0.5373
0.3877 0.3877 0.3596 0.1246 0.2979 0.2979 0.2225 0.1948 0.1948 0.1955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1434.12299967
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399902.31865485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.04937050
PAW double counting = 62124.14988707 -60501.42022101
entropy T*S EENTRO = -0.02717231
eigenvalues EBANDS = -2638.47964608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.96549545 eV
energy without entropy = -409.93832314 energy(sigma->0) = -409.95643801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11319
total energy-change (2. order) :-0.1078473E+01 (-0.1339577E-01)
number of electron 674.0000012 magnetization 25.6526120
augmentation part 200.0003638 magnetization 19.1020490
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.853356 electrons x Angstroem
Tr[quadrupol] -14397.065852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021304 eV
added-field ion interaction 86.673470 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48206E+00 rms(broyden)= 0.48206E+00
rms(prec ) = 0.51500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7325
3.9788 2.3033 1.3162 1.3162 0.6773 0.6773 0.6123 0.6123 0.5487 0.5487
0.3819 0.3819 0.1246 0.3502 0.2968 0.2968 0.2219 0.1953 0.1953 0.1950
0.1523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1440.30435353
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399913.30260375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.11186446
PAW double counting = 62093.72636639 -60471.02430220
entropy T*S EENTRO = -0.02895043
eigenvalues EBANDS = -2633.78863830
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.04396875 eV
energy without entropy = -411.01501832 energy(sigma->0) = -411.03431861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10564
total energy-change (2. order) :-0.1032473E+00 (-0.1494363E-02)
number of electron 674.0000012 magnetization 27.2284624
augmentation part 199.9968879 magnetization 20.9045693
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.848229 electrons x Angstroem
Tr[quadrupol] -14397.558992
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021049 eV
added-field ion interaction 93.745116 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48596E+00 rms(broyden)= 0.48596E+00
rms(prec ) = 0.52026E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8076
4.1942 2.1991 1.7782 1.2675 1.2675 0.7871 0.7871 0.6639 0.6639 0.6173
0.6173 0.4233 0.4233 0.3537 0.1246 0.2977 0.2977 0.2220 0.1968 0.1968
0.1973 0.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1447.37625499
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399915.87032706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.03634980
PAW double counting = 62086.62665746 -60463.92587081
entropy T*S EENTRO = -0.02872847
eigenvalues EBANDS = -2638.31949356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.14721609 eV
energy without entropy = -411.11848763 energy(sigma->0) = -411.13763994
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11823
total energy-change (2. order) : 0.6788785E+00 (-0.6921267E-02)
number of electron 674.0000012 magnetization 30.3941194
augmentation part 200.0266689 magnetization 23.1225499
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.953247 electrons x Angstroem
Tr[quadrupol] -14397.513447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026584 eV
added-field ion interaction 111.039837 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45112E+00 rms(broyden)= 0.45112E+00
rms(prec ) = 0.46369E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8901
4.6167 3.5949 2.0658 1.1620 1.1620 0.9930 0.9930 0.7277 0.7277 0.6001
0.6001 0.4319 0.4319 0.3875 0.1246 0.3019 0.3019 0.2676 0.2197 0.1968
0.1968 0.1939 0.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1464.66544094
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399906.66351852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.63283143
PAW double counting = 62117.66582219 -60495.09129705
entropy T*S EENTRO = -0.02810721
eigenvalues EBANDS = -2664.60745095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.46833761 eV
energy without entropy = -410.44023041 energy(sigma->0) = -410.45896855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13651
total energy-change (2. order) : 0.9017445E+00 (-0.2278367E-01)
number of electron 674.0000012 magnetization 34.1760011
augmentation part 200.0834356 magnetization 25.1821660
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 1.094549 electrons x Angstroem
Tr[quadrupol] -14396.500356
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035049 eV
added-field ion interaction 130.765192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45727E+00 rms(broyden)= 0.45726E+00
rms(prec ) = 0.47391E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9862
5.7570 4.9762 2.1267 1.3004 1.3004 0.9781 0.9781 0.6856 0.6856 0.5948
0.5948 0.5511 0.4258 0.4258 0.1246 0.3197 0.3051 0.3051 0.2526 0.2211
0.1962 0.1962 0.1942 0.1748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.38233097
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399881.60433155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.49997628
PAW double counting = 62186.53483459 -60564.47311959
entropy T*S EENTRO = -0.01448072
eigenvalues EBANDS = -2708.84974468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.56659316 eV
energy without entropy = -409.55211243 energy(sigma->0) = -409.56176625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13095
total energy-change (2. order) : 0.6538208E+00 (-0.1387106E-01)
number of electron 674.0000012 magnetization 28.0065039
augmentation part 200.0862430 magnetization 17.8655227
DIPCOR: dipole corrections for dipol
direction 3 min pos 284,
dipolmoment 0.000000 0.000000 1.190141 electrons x Angstroem
Tr[quadrupol] -14395.588252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.041438 eV
added-field ion interaction 145.736406 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56974E+00 rms(broyden)= 0.56974E+00
rms(prec ) = 0.58657E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8744
5.8788 2.0791 1.5671 1.5671 1.2271 1.2271 0.9639 0.9639 0.7090 0.7090
0.6005 0.6005 0.6205 0.4238 0.4238 0.1246 0.3366 0.3017 0.3017 0.2521
0.2205 0.1963 0.1963 0.1941 0.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1499.34715532
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399865.65595823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.38533107
PAW double counting = 62214.82653954 -60592.84824943
entropy T*S EENTRO = -0.00716073
eigenvalues EBANDS = -2739.91837140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.91277231 eV
energy without entropy = -408.90561158 energy(sigma->0) = -408.91038540
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14082
total energy-change (2. order) :-0.1642288E+01 (-0.3723943E-01)
number of electron 674.0000012 magnetization 16.5733077
augmentation part 200.0575177 magnetization 8.4503325
DIPCOR: dipole corrections for dipol
direction 3 min pos 284,
dipolmoment 0.000000 0.000000 1.011073 electrons x Angstroem
Tr[quadrupol] -14397.073754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029907 eV
added-field ion interaction 123.808965 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52602E+00 rms(broyden)= 0.52602E+00
rms(prec ) = 0.56488E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0461
9.2954 2.1323 2.1323 2.1766 1.4231 1.4231 0.8944 0.8944 0.6930 0.6930
0.7100 0.5924 0.5924 0.4325 0.4325 0.3655 0.3655 0.1246 0.2976 0.2976
0.2489 0.2202 0.1964 0.1964 0.1941 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1477.43124555
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399891.30894589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.74152166
PAW double counting = 62158.16111546 -60536.09938714
entropy T*S EENTRO = -0.02201971
eigenvalues EBANDS = -2692.41653163
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.55506015 eV
energy without entropy = -410.53304044 energy(sigma->0) = -410.54772025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16307
total energy-change (2. order) :-0.2237834E+01 (-0.1589103E+00)
number of electron 674.0000012 magnetization 9.7979133
augmentation part 199.9388971 magnetization 6.7246232
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.583374 electrons x Angstroem
Tr[quadrupol] -14400.519056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009956 eV
added-field ion interaction 67.954796 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63599E+00 rms(broyden)= 0.63595E+00
rms(prec ) = 0.65380E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1591
12.3388 2.4523 2.4523 2.1976 1.4510 1.4510 0.9279 0.9279 0.6981 0.6981
0.5916 0.5916 0.6207 0.4377 0.4377 0.4285 0.3786 0.1246 0.2985 0.2985
0.2627 0.2480 0.2204 0.1964 0.1964 0.1941 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1421.59702743
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399960.03807901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.03229479
PAW double counting = 61989.24756270 -60366.40272908
entropy T*S EENTRO = -0.00595083
eigenvalues EBANDS = -2569.18096136
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.79289381 eV
energy without entropy = -412.78694298 energy(sigma->0) = -412.79091020
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14912
total energy-change (2. order) :-0.1814121E+01 (-0.3908692E-01)
number of electron 674.0000012 magnetization 6.0887829
augmentation part 199.8897178 magnetization 4.5141438
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.215612 electrons x Angstroem
Tr[quadrupol] -14402.589462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001360 eV
added-field ion interaction 14.822862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48697E+00 rms(broyden)= 0.48696E+00
rms(prec ) = 0.50294E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1812
13.8251 2.4963 2.4963 2.1776 1.4475 1.4475 0.9417 0.9417 0.7007 0.7007
0.5918 0.5918 0.5318 0.5318 0.4276 0.4276 0.3771 0.1246 0.2969 0.2969
0.2484 0.2484 0.1964 0.1964 0.1941 0.2247 0.2167 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.47368930
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -400002.04361249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.48727159
PAW double counting = 61924.89343073 -60301.72044648
entropy T*S EENTRO = 0.01337751
eigenvalues EBANDS = -2474.66866602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.60701432 eV
energy without entropy = -414.62039183 energy(sigma->0) = -414.61147349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12750
total energy-change (2. order) :-0.7023899E+00 (-0.1101970E-01)
number of electron 674.0000012 magnetization 5.7908179
augmentation part 199.8961965 magnetization 4.7273259
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.057015 electrons x Angstroem
Tr[quadrupol] -14404.341282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000095 eV
added-field ion interaction 2.558765 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36097E+00 rms(broyden)= 0.36096E+00
rms(prec ) = 0.37161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1651
14.1825 2.4901 2.4901 2.1353 1.4580 1.4580 0.9455 0.9455 0.7002 0.7002
0.5905 0.5905 0.5923 0.4575 0.4575 0.3469 0.3469 0.3983 0.3735 0.1246
0.2968 0.2968 0.2495 0.2202 0.1964 0.1964 0.1941 0.1743 0.1799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.21085701
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -400024.85872954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.83551142
PAW double counting = 61912.12261157 -60289.05548649
entropy T*S EENTRO = 0.01007152
eigenvalues EBANDS = -2439.53218130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.30940425 eV
energy without entropy = -415.31947577 energy(sigma->0) = -415.31276142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10427
total energy-change (2. order) :-0.2131634E+00 (-0.1113474E-02)
number of electron 674.0000012 magnetization 5.9812249
augmentation part 199.9178369 magnetization 4.9992777
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.036165 electrons x Angstroem
Tr[quadrupol] -14404.601649
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction 1.191418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32776E+00 rms(broyden)= 0.32776E+00
rms(prec ) = 0.33879E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2374
15.8143 2.6075 2.6075 1.9015 1.6910 1.6910 1.0608 1.0608 0.7252 0.7252
0.6477 0.6477 0.5854 0.5854 0.6568 0.4379 0.4379 0.4566 0.3601 0.1246
0.2995 0.2995 0.2996 0.2487 0.2203 0.1964 0.1964 0.1941 0.1741 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.84356763
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -400025.82351155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.54764456
PAW double counting = 61929.91518145 -60307.19080216
entropy T*S EENTRO = 0.00874603
eigenvalues EBANDS = -2436.78133519
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.52256767 eV
energy without entropy = -415.53131370 energy(sigma->0) = -415.52548302
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12145
total energy-change (2. order) :-0.4831250E+00 (-0.4470207E-02)
number of electron 674.0000012 magnetization 5.0443920
augmentation part 199.9970283 magnetization 4.0748095
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.003524 electrons x Angstroem
Tr[quadrupol] -14405.210732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.221249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27920E+00 rms(broyden)= 0.27920E+00
rms(prec ) = 0.29006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2954
17.8281 2.6546 2.6546 2.0333 2.0333 1.5044 1.1650 1.1650 0.7185 0.7185
0.7117 0.7117 0.5900 0.5900 0.5576 0.5576 0.4266 0.4266 0.3768 0.1246
0.3347 0.3008 0.3008 0.2743 0.2484 0.2203 0.1964 0.1964 0.1941 0.1741
0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.87343629
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -400015.24659688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.81934852
PAW double counting = 61982.29357995 -60360.51927059
entropy T*S EENTRO = 0.00789743
eigenvalues EBANDS = -2445.19202890
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00569264 eV
energy without entropy = -416.01359007 energy(sigma->0) = -416.00832512
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12014
total energy-change (2. order) :-0.3413264E+00 (-0.3794158E-02)
number of electron 674.0000012 magnetization 4.1688653
augmentation part 200.0407636 magnetization 3.3669496
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.012480 electrons x Angstroem
Tr[quadrupol] -14405.760629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.932450 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24515E+00 rms(broyden)= 0.24515E+00
rms(prec ) = 0.27619E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3068
18.9193 2.5909 2.5909 2.1220 2.1220 1.4541 1.2076 1.2076 0.8117 0.8117
0.6985 0.6985 0.5930 0.5930 0.5470 0.5470 0.4211 0.4211 0.4026 0.3739
0.1246 0.3275 0.2960 0.2960 0.2485 0.2440 0.2203 0.1964 0.1964 0.1941
0.1741 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.58463319
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -400007.53108141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.32747889
PAW double counting = 62011.49588214 -60390.23443814
entropy T*S EENTRO = 0.00644975
eigenvalues EBANDS = -2452.95388503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34701905 eV
energy without entropy = -416.35346880 energy(sigma->0) = -416.34916897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10709
total energy-change (2. order) :-0.4950811E-01 (-0.1277038E-02)
number of electron 674.0000012 magnetization 3.3017058
augmentation part 200.0583083 magnetization 2.6490850
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.014854 electrons x Angstroem
Tr[quadrupol] -14405.855391
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 1.154121 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21378E+00 rms(broyden)= 0.21378E+00
rms(prec ) = 0.24696E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3266
20.1301 2.4582 2.4582 2.2421 2.2421 1.4131 1.3179 1.3179 0.9155 0.9155
0.7041 0.7041 0.5971 0.5971 0.5293 0.5052 0.5052 0.4594 0.4594 0.3789
0.3477 0.1246 0.2984 0.2984 0.2714 0.2479 0.2203 0.1964 0.1964 0.1941
0.1741 0.1890 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.80630233
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -400000.09034658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.18831626
PAW double counting = 62016.68073502 -60395.57461962
entropy T*S EENTRO = 0.00608551
eigenvalues EBANDS = -2460.37094165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39652717 eV
energy without entropy = -416.40261267 energy(sigma->0) = -416.39855567
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10764
total energy-change (2. order) :-0.6704780E-01 (-0.1182518E-02)
number of electron 674.0000012 magnetization 2.6411592
augmentation part 200.0892441 magnetization 2.1330364
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.022192 electrons x Angstroem
Tr[quadrupol] -14405.619886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 1.724299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16529E+00 rms(broyden)= 0.16529E+00
rms(prec ) = 0.18645E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3311
20.8984 2.3774 2.3774 2.3250 2.3250 1.4283 1.4283 1.4118 0.9513 0.9513
0.7055 0.7055 0.5983 0.5983 0.6075 0.5256 0.5256 0.4458 0.4458 0.3813
0.3813 0.1246 0.3048 0.3048 0.2970 0.2629 0.2485 0.2203 0.1964 0.1964
0.1941 0.1742 0.1673 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.37647245
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399984.58250770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.97357533
PAW double counting = 62021.30302343 -60400.40285478
entropy T*S EENTRO = 0.00448366
eigenvalues EBANDS = -2476.09370891
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46357497 eV
energy without entropy = -416.46805863 energy(sigma->0) = -416.46506952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10860
total energy-change (2. order) :-0.1344625E+00 (-0.1030456E-02)
number of electron 674.0000012 magnetization 2.4782397
augmentation part 200.1247914 magnetization 2.1112367
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.045469 electrons x Angstroem
Tr[quadrupol] -14405.117796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000060 eV
added-field ion interaction 3.532848 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12645E+00 rms(broyden)= 0.12645E+00
rms(prec ) = 0.13953E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3237
21.1262 2.3719 2.3719 2.3067 2.3067 1.5415 1.5415 1.4173 0.9741 0.9741
0.7068 0.7068 0.6180 0.6180 0.5903 0.5903 0.5663 0.5663 0.4303 0.4303
0.1246 0.3583 0.3583 0.3175 0.2963 0.2963 0.2580 0.2477 0.2203 0.1964
0.1964 0.1941 0.1741 0.1674 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.18497545
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399962.90042148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.67960813
PAW double counting = 62021.30509560 -60400.57667394
entropy T*S EENTRO = 0.00380718
eigenvalues EBANDS = -2499.25236993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59803745 eV
energy without entropy = -416.60184463 energy(sigma->0) = -416.59930651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10623
total energy-change (2. order) :-0.1225545E+00 (-0.5565160E-03)
number of electron 674.0000012 magnetization 2.1163417
augmentation part 200.1484833 magnetization 1.7900738
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.083952 electrons x Angstroem
Tr[quadrupol] -14404.543778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000206 eV
added-field ion interaction 6.272490 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12435E+00 rms(broyden)= 0.12435E+00
rms(prec ) = 0.14525E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3288
21.4421 2.5138 2.5138 2.2771 2.2771 1.6103 1.6103 1.4024 1.0514 1.0514
0.7038 0.7038 0.7464 0.7464 0.5998 0.5998 0.5868 0.5868 0.4358 0.4358
0.3924 0.3924 0.1246 0.3333 0.2994 0.2994 0.2839 0.2512 0.2466 0.2203
0.1964 0.1964 0.1941 0.1741 0.1674 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.92447106
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399944.50137638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.46838665
PAW double counting = 62019.83193865 -60399.14519036
entropy T*S EENTRO = 0.00345731
eigenvalues EBANDS = -2520.26022045
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72059196 eV
energy without entropy = -416.72404928 energy(sigma->0) = -416.72174440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11799
total energy-change (2. order) :-0.8180730E-01 (-0.1120372E-02)
number of electron 674.0000012 magnetization 1.6158932
augmentation part 200.1732663 magnetization 1.3582115
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.162036 electrons x Angstroem
Tr[quadrupol] -14403.492268
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000768 eV
added-field ion interaction 11.623090 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10635E+00 rms(broyden)= 0.10635E+00
rms(prec ) = 0.12917E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3394
21.9327 2.9629 2.9629 2.2724 2.2724 1.4252 1.4252 1.2625 1.1660 1.1660
0.8992 0.8992 0.7026 0.7026 0.5996 0.5996 0.5706 0.5706 0.4471 0.4471
0.4203 0.4121 0.1246 0.3507 0.3011 0.3011 0.2951 0.2629 0.2482 0.2203
0.2378 0.1964 0.1964 0.1941 0.1741 0.1674 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.27450940
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399914.04391919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.24772366
PAW double counting = 62024.48945235 -60403.89984742
entropy T*S EENTRO = 0.00281409
eigenvalues EBANDS = -2555.83107370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80239927 eV
energy without entropy = -416.80521336 energy(sigma->0) = -416.80333730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11889
total energy-change (2. order) :-0.7746613E-01 (-0.1070386E-02)
number of electron 674.0000012 magnetization 1.2182143
augmentation part 200.1966329 magnetization 1.0481938
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.240287 electrons x Angstroem
Tr[quadrupol] -14402.256782
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001689 eV
added-field ion interaction 15.085392 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76982E-01 rms(broyden)= 0.76980E-01
rms(prec ) = 0.90620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3452
22.3397 3.6932 2.7209 2.2881 2.2881 1.6443 1.4749 1.2245 1.2245 1.0631
0.9279 0.9279 0.7031 0.7031 0.6008 0.6008 0.5847 0.5847 0.5311 0.4416
0.4416 0.3849 0.3849 0.1246 0.3130 0.3130 0.2917 0.2917 0.2527 0.2473
0.2203 0.1964 0.1964 0.1941 0.1896 0.1741 0.1690 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.73589091
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399882.94594910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.02392337
PAW double counting = 62030.62275908 -60410.14594204
entropy T*S EENTRO = 0.00267169
eigenvalues EBANDS = -2590.13116086
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87986539 eV
energy without entropy = -416.88253708 energy(sigma->0) = -416.88075596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11142
total energy-change (2. order) :-0.1050001E+00 (-0.5551345E-03)
number of electron 674.0000012 magnetization 0.7925345
augmentation part 200.2099216 magnetization 0.6892029
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.296925 electrons x Angstroem
Tr[quadrupol] -14401.211382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002579 eV
added-field ion interaction 15.983399 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56215E-01 rms(broyden)= 0.56213E-01
rms(prec ) = 0.62450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3589
22.7239 4.3610 2.2996 2.2996 2.3301 2.3301 1.3122 1.3122 1.1895 1.1895
0.8955 0.8955 0.7039 0.7039 0.7082 0.6010 0.6010 0.6014 0.6014 0.4434
0.4434 0.4091 0.4091 0.1246 0.3295 0.3295 0.2966 0.2966 0.2745 0.2498
0.2450 0.2203 0.1964 0.1964 0.1941 0.1741 0.1702 0.1676 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.63300759
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399861.20700406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82166479
PAW double counting = 62033.95983851 -60413.53656305
entropy T*S EENTRO = 0.00167678
eigenvalues EBANDS = -2612.61542764
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98486553 eV
energy without entropy = -416.98654231 energy(sigma->0) = -416.98542446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11192
total energy-change (2. order) :-0.1101119E+00 (-0.5389478E-03)
number of electron 674.0000012 magnetization 0.5512816
augmentation part 200.2149447 magnetization 0.5180302
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.356740 electrons x Angstroem
Tr[quadrupol] -14399.701620
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003723 eV
added-field ion interaction 11.752568 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46111E-01 rms(broyden)= 0.46110E-01
rms(prec ) = 0.50011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3627
22.9493 4.7682 2.3055 2.3055 2.3872 2.3872 1.5438 1.1506 1.1506 1.0987
1.0987 0.8351 0.8351 0.7032 0.7032 0.5997 0.5997 0.5667 0.5667 0.5209
0.5209 0.4479 0.4479 0.3884 0.3508 0.1246 0.3001 0.3001 0.3034 0.2696
0.2496 0.2447 0.2203 0.1964 0.1964 0.1941 0.1741 0.1698 0.1671 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.40103282
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399837.88920625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61992684
PAW double counting = 62034.00227718 -60413.54955518
entropy T*S EENTRO = 0.00194573
eigenvalues EBANDS = -2631.63934013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09497743 eV
energy without entropy = -417.09692316 energy(sigma->0) = -417.09562600
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11111
total energy-change (2. order) :-0.3960609E-01 (-0.3793438E-03)
number of electron 674.0000012 magnetization 0.3306221
augmentation part 200.2136015 magnetization 0.3227604
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.381403 electrons x Angstroem
Tr[quadrupol] -14398.598486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004256 eV
added-field ion interaction 6.875262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51500E-01 rms(broyden)= 0.51499E-01
rms(prec ) = 0.59417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3780
23.1771 5.0585 2.7242 2.3054 2.3054 2.0955 2.0955 1.2668 1.2668 1.1573
1.1573 0.8457 0.8457 0.7023 0.7023 0.6006 0.6006 0.6671 0.5810 0.5810
0.5310 0.4421 0.4421 0.3757 0.3757 0.1246 0.3135 0.3135 0.2973 0.2973
0.2680 0.2494 0.2446 0.2203 0.1964 0.1964 0.1941 0.1741 0.1698 0.1671
0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.52319424
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399823.44906753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.53422351
PAW double counting = 62036.80004692 -60416.33428732
entropy T*S EENTRO = 0.00200050
eigenvalues EBANDS = -2641.16863539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13458351 eV
energy without entropy = -417.13658401 energy(sigma->0) = -417.13525034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11634
total energy-change (2. order) :-0.3908752E-01 (-0.4883657E-03)
number of electron 674.0000012 magnetization 0.1451370
augmentation part 200.2099867 magnetization 0.1487781
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.388790 electrons x Angstroem
Tr[quadrupol] -14397.843553
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004422 eV
added-field ion interaction 7.008430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54817E-01 rms(broyden)= 0.54816E-01
rms(prec ) = 0.66864E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3964
23.4039 5.6341 2.7521 2.4074 2.4074 2.3004 2.3004 1.2944 1.2944 1.1921
1.1921 0.8706 0.8706 0.7028 0.7028 0.6012 0.6012 0.6665 0.6665 0.5912
0.5912 0.4425 0.4425 0.4036 0.4036 0.1246 0.3396 0.3159 0.2985 0.2985
0.2954 0.2641 0.2203 0.2492 0.2438 0.1964 0.1964 0.1941 0.1741 0.1697
0.1671 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.65619538
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399812.08127567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46370040
PAW double counting = 62041.54101073 -60421.08547578
entropy T*S EENTRO = 0.00186024
eigenvalues EBANDS = -2652.62762789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17367104 eV
energy without entropy = -417.17553128 energy(sigma->0) = -417.17429112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11271
total energy-change (2. order) :-0.4306718E-01 (-0.2977106E-03)
number of electron 674.0000012 magnetization 0.0348987
augmentation part 200.2034257 magnetization 0.0557978
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.385784 electrons x Angstroem
Tr[quadrupol] -14397.617507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004354 eV
added-field ion interaction 8.105288 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38618E-01 rms(broyden)= 0.38618E-01
rms(prec ) = 0.44321E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4131
23.5509 6.6053 2.8414 2.8414 2.2957 2.2957 2.1970 1.4715 1.2043 1.2043
1.1144 0.8801 0.8801 0.7029 0.7029 0.7827 0.7827 0.6010 0.6010 0.5885
0.5885 0.5019 0.4437 0.4437 0.3853 0.3853 0.1246 0.3356 0.3078 0.2985
0.2985 0.2735 0.2536 0.2489 0.2442 0.2203 0.1964 0.1964 0.1941 0.1741
0.1697 0.1671 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.75312146
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399808.95402952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42010052
PAW double counting = 62040.99180481 -60420.50538351
entropy T*S EENTRO = 0.00191428
eigenvalues EBANDS = -2656.88220779
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21673821 eV
energy without entropy = -417.21865249 energy(sigma->0) = -417.21737630
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11633
total energy-change (2. order) :-0.7207520E-01 (-0.3415625E-03)
number of electron 674.0000012 magnetization 0.0748021
augmentation part 200.1968733 magnetization 0.1097091
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.370979 electrons x Angstroem
Tr[quadrupol] -14398.283337
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004026 eV
added-field ion interaction 24.397180 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26013E-01 rms(broyden)= 0.26012E-01
rms(prec ) = 0.28455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4175
23.5289 7.1432 2.9380 2.9380 2.2943 2.2943 1.8708 1.8708 1.2184 1.2184
1.2088 0.8965 0.8965 0.8799 0.8799 0.7027 0.7027 0.6009 0.6009 0.5822
0.5822 0.5978 0.4431 0.4431 0.4082 0.4082 0.1246 0.3592 0.3330 0.3046
0.2987 0.2987 0.2722 0.2203 0.2526 0.2480 0.2431 0.1964 0.1964 0.1941
0.1741 0.1697 0.1671 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.04534108
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399808.74253120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35784681
PAW double counting = 62036.88449388 -60416.34690350
entropy T*S EENTRO = 0.00209293
eigenvalues EBANDS = -2673.44709497
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28881341 eV
energy without entropy = -417.29090635 energy(sigma->0) = -417.28951106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11523
total energy-change (2. order) :-0.4528406E-01 (-0.2633812E-03)
number of electron 674.0000012 magnetization 0.0512139
augmentation part 200.1937802 magnetization 0.0754122
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.358523 electrons x Angstroem
Tr[quadrupol] -14397.896823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003760 eV
added-field ion interaction 16.090101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19857E-01 rms(broyden)= 0.19857E-01
rms(prec ) = 0.22305E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4327
23.5260 7.0385 2.6691 2.2519 2.2519 2.1304 2.1304 1.2485 1.2485 0.8527
0.8527 0.9236 0.7136 0.7136 0.7071 0.7071 0.6110 0.5862 0.5862 0.4937
0.0848 0.4288 0.3833 0.3833 0.3223 0.3223 0.3140 0.3040 0.2007 0.2007
0.1939 0.1672 0.1675 0.1696 0.1740 0.2704 0.2340 0.2506 0.2489 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.73852830
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399810.39075810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32330297
PAW double counting = 62035.67079567 -60415.12718256
entropy T*S EENTRO = 0.00198015
eigenvalues EBANDS = -2663.50870544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33409747 eV
energy without entropy = -417.33607762 energy(sigma->0) = -417.33475752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12061
total energy-change (2. order) :-0.3144328E-01 (-0.2886294E-03)
number of electron 674.0000012 magnetization 0.1371819
augmentation part 200.1833635 magnetization 0.1589314
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.305703 electrons x Angstroem
Tr[quadrupol] -14398.671502
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002734 eV
added-field ion interaction 23.752757 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24138E-01 rms(broyden)= 0.24135E-01
rms(prec ) = 0.32671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4320
23.3404 7.8613 2.2405 2.2405 2.5168 2.3120 2.3120 1.2775 1.2775 0.9215
0.7657 0.7657 0.7331 0.7331 0.7585 0.7585 0.6903 0.6361 0.5645 0.5645
0.4719 0.0806 0.3896 0.3896 0.3494 0.1951 0.1951 0.1673 0.1674 0.1696
0.1749 0.1940 0.3163 0.3163 0.3161 0.2979 0.2698 0.2390 0.2422 0.2505
0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.40221077
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399819.80033234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33191825
PAW double counting = 62030.86754938 -60410.28068735
entropy T*S EENTRO = 0.00197345
eigenvalues EBANDS = -2661.84611446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36554076 eV
energy without entropy = -417.36751420 energy(sigma->0) = -417.36619857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11205
total energy-change (2. order) :-0.2806928E-01 (-0.1063617E-03)
number of electron 674.0000012 magnetization 0.1066169
augmentation part 200.1790666 magnetization 0.1052214
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.290605 electrons x Angstroem
Tr[quadrupol] -14398.896004
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002471 eV
added-field ion interaction 26.914875 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21429E-01 rms(broyden)= 0.21428E-01
rms(prec ) = 0.29255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4387
23.4079 8.6129 2.2425 2.2425 2.5862 2.3663 2.3663 1.2777 1.2777 0.8109
0.8109 0.9166 0.9166 0.7095 0.7095 0.7258 0.6341 0.6341 0.6244 0.6244
0.5037 0.0833 0.4598 0.3994 0.3606 0.3606 0.1673 0.1673 0.1697 0.1747
0.1961 0.1961 0.1939 0.3300 0.3109 0.3109 0.2980 0.2687 0.2349 0.2424
0.2502 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.56459183
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399821.94876395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31439136
PAW double counting = 62030.65593783 -60410.05960474
entropy T*S EENTRO = 0.00194185
eigenvalues EBANDS = -2662.88004576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39361004 eV
energy without entropy = -417.39555188 energy(sigma->0) = -417.39425732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11007
total energy-change (2. order) :-0.3019219E-01 (-0.6084738E-04)
number of electron 674.0000012 magnetization -0.0223016
augmentation part 200.1771701 magnetization -0.0252673
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.280417 electrons x Angstroem
Tr[quadrupol] -14399.005775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002300 eV
added-field ion interaction 27.644664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15220E-01 rms(broyden)= 0.15220E-01
rms(prec ) = 0.20002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4697
23.6558 9.7654 2.7119 2.5329 2.5329 2.2285 2.2285 1.3287 1.3287 1.1357
1.1357 0.7971 0.7971 0.7123 0.7123 0.7510 0.6851 0.6851 0.6082 0.6082
0.5318 0.4537 0.0830 0.4027 0.3710 0.3710 0.3373 0.3183 0.3183 0.3012
0.1962 0.1962 0.1939 0.1672 0.1675 0.1697 0.1743 0.2718 0.2360 0.2564
0.2417 0.2507 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.29455069
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399823.60028166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28800570
PAW double counting = 62030.09210551 -60409.49016303
entropy T*S EENTRO = 0.00201116
eigenvalues EBANDS = -2661.96797215
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42380223 eV
energy without entropy = -417.42581339 energy(sigma->0) = -417.42447261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12003
total energy-change (2. order) :-0.5754355E-01 (-0.1220264E-03)
number of electron 674.0000012 magnetization -0.0463138
augmentation part 200.1763168 magnetization -0.0379441
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.259103 electrons x Angstroem
Tr[quadrupol] -14399.119664
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001964 eV
added-field ion interaction 26.316517 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94780E-02 rms(broyden)= 0.94772E-02
rms(prec ) = 0.11372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4769
23.7182 10.4532 2.8817 2.5953 2.5953 2.2300 2.2300 1.4061 1.4061 1.1579
1.1579 0.7889 0.7889 0.7410 0.7410 0.6796 0.6796 0.6669 0.6669 0.5907
0.5385 0.5385 0.4944 0.0838 0.3983 0.3663 0.3663 0.3288 0.3157 0.3157
0.3001 0.1965 0.1965 0.1939 0.1738 0.1671 0.1677 0.1697 0.2707 0.2324
0.2419 0.2541 0.2478 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.96674095
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399827.22386913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23563491
PAW double counting = 62028.57558651 -60407.97240248
entropy T*S EENTRO = 0.00204857
eigenvalues EBANDS = -2657.02302667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.48134578 eV
energy without entropy = -417.48339435 energy(sigma->0) = -417.48202864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10333
total energy-change (2. order) :-0.1830724E-01 (-0.1995131E-04)
number of electron 674.0000012 magnetization 0.0707526
augmentation part 200.1761209 magnetization 0.0823317
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.247367 electrons x Angstroem
Tr[quadrupol] -14399.165404
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001790 eV
added-field ion interaction 25.124490 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10168E-01 rms(broyden)= 0.10168E-01
rms(prec ) = 0.13282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4395
21.2126 10.2237 2.4353 2.4353 2.3027 1.7901 1.7901 1.3161 1.1752 1.1752
0.8044 0.8044 0.7815 0.7169 0.7169 0.5884 0.5884 0.5623 0.5150 0.5150
0.4420 0.0978 0.3962 0.3846 0.3551 0.3202 0.3142 0.2963 0.1908 0.1640
0.1739 0.1703 0.1674 0.1672 0.2700 0.2337 0.2439 0.2439 0.2499 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.77488792
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399829.40116371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21928470
PAW double counting = 62028.51276304 -60407.91618825
entropy T*S EENTRO = 0.00209774
eigenvalues EBANDS = -2653.64927600
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49965302 eV
energy without entropy = -417.50175076 energy(sigma->0) = -417.50035227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11057
total energy-change (2. order) :-0.6588225E-02 (-0.2770643E-04)
number of electron 674.0000012 magnetization 0.0127495
augmentation part 200.1750898 magnetization 0.0012286
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.239307 electrons x Angstroem
Tr[quadrupol] -14399.197992
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001675 eV
added-field ion interaction 23.591877 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77031E-02 rms(broyden)= 0.77026E-02
rms(prec ) = 0.10226E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4352
21.1184 10.6159 2.6154 2.6154 1.8660 1.8660 2.0668 1.3377 1.2104 1.2104
0.8018 0.8018 0.8166 0.7834 0.5911 0.5911 0.6711 0.5828 0.5417 0.5417
0.5222 0.4419 0.0994 0.3891 0.3655 0.3421 0.3209 0.1906 0.1655 0.1694
0.1694 0.1706 0.1672 0.3032 0.2935 0.2700 0.2319 0.2431 0.2503 0.2451
0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.24238965
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399832.24117678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21712803
PAW double counting = 62030.58045445 -60409.99928568
entropy T*S EENTRO = 0.00206858
eigenvalues EBANDS = -2649.26576106
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.50624125 eV
energy without entropy = -417.50830983 energy(sigma->0) = -417.50693077
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9759
total energy-change (2. order) :-0.6551611E-02 (-0.8917436E-05)
number of electron 674.0000012 magnetization -0.0644834
augmentation part 200.1754031 magnetization -0.0638312
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.228153 electrons x Angstroem
Tr[quadrupol] -14399.348678
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001523 eV
added-field ion interaction 23.172961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44006E-02 rms(broyden)= 0.44001E-02
rms(prec ) = 0.50379E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4361
21.0873 10.7662 2.7326 2.7326 2.0028 2.0028 2.0601 1.4470 1.2319 1.2319
0.9731 0.8076 0.8076 0.7885 0.6344 0.6344 0.6868 0.6868 0.5270 0.5270
0.5251 0.4552 0.0928 0.4175 0.3721 0.3558 0.1654 0.1689 0.1689 0.1705
0.1673 0.1910 0.3241 0.2236 0.3139 0.2962 0.2866 0.2696 0.2431 0.2437
0.2478 0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.82362587
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399834.87797199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21211551
PAW double counting = 62030.08916581 -60409.51354522
entropy T*S EENTRO = 0.00206101
eigenvalues EBANDS = -2646.20618540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51279286 eV
energy without entropy = -417.51485387 energy(sigma->0) = -417.51347986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9667
total energy-change (2. order) :-0.3743920E-02 (-0.1026695E-04)
number of electron 674.0000012 magnetization -0.0435072
augmentation part 200.1755595 magnetization -0.0276355
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.217527 electrons x Angstroem
Tr[quadrupol] -14399.470617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001384 eV
added-field ion interaction 22.742782 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48130E-02 rms(broyden)= 0.48127E-02
rms(prec ) = 0.50321E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4290
21.0848 11.1596 2.7430 2.7430 1.8995 1.8995 1.9106 1.5814 1.3202 1.3202
0.9804 0.9804 0.7721 0.7721 0.8160 0.7649 0.6483 0.6483 0.5758 0.5155
0.5155 0.4897 0.4527 0.0845 0.3824 0.3679 0.3278 0.3278 0.1631 0.1707
0.1685 0.1685 0.1671 0.1904 0.2160 0.3040 0.2960 0.2703 0.2618 0.2421
0.2497 0.2468 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.39358488
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399837.04188787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20762545
PAW double counting = 62028.96608723 -60408.38942749
entropy T*S EENTRO = 0.00210998
eigenvalues EBANDS = -2643.61257052
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51653678 eV
energy without entropy = -417.51864676 energy(sigma->0) = -417.51724011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8048
total energy-change (2. order) :-0.9605106E-03 (-0.3811153E-05)
number of electron 674.0000012 magnetization -0.0063614
augmentation part 200.1748249 magnetization 0.0056579
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.212749 electrons x Angstroem
Tr[quadrupol] -14399.508470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001324 eV
added-field ion interaction 22.243217 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30591E-02 rms(broyden)= 0.30589E-02
rms(prec ) = 0.32357E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4430
21.3303 11.4529 2.8887 2.7020 2.1045 2.1045 1.7862 1.7862 1.2606 1.2606
1.3458 1.0544 0.8036 0.8036 0.8233 0.7472 0.6366 0.6366 0.5996 0.5511
0.5511 0.4901 0.4645 0.4548 0.0855 0.3891 0.3674 0.3340 0.3257 0.3043
0.2928 0.1648 0.1707 0.1681 0.1681 0.1672 0.2154 0.1899 0.2703 0.2567
0.2417 0.2465 0.2465 0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.89408030
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399838.29602870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20708067
PAW double counting = 62028.67524148 -60408.09687776
entropy T*S EENTRO = 0.00208636
eigenvalues EBANDS = -2641.86102119
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51749729 eV
energy without entropy = -417.51958365 energy(sigma->0) = -417.51819274
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7406
total energy-change (2. order) :-0.3132494E-03 (-0.2622570E-05)
number of electron 674.0000012 magnetization -0.0051783
augmentation part 200.1739429 magnetization -0.0009393
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.210215 electrons x Angstroem
Tr[quadrupol] -14399.529700
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001293 eV
added-field ion interaction 21.978215 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19255E-02 rms(broyden)= 0.19253E-02
rms(prec ) = 0.21985E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1276
10.8373 7.6944 3.2007 2.2383 2.2383 1.6152 1.6152 1.3996 1.3996 0.9654
0.9654 0.8015 0.8015 0.6395 0.6395 0.7441 0.5075 0.5075 0.5663 0.5199
0.0802 0.4217 0.3979 0.3694 0.1893 0.1709 0.1670 0.1691 0.1679 0.3512
0.3169 0.3169 0.3051 0.2895 0.2704 0.2351 0.2421 0.2485 0.2485 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.62910935
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399839.17793977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20836293
PAW double counting = 62028.57762800 -60407.99577610
entropy T*S EENTRO = 0.00205423
eigenvalues EBANDS = -2640.71919074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51781054 eV
energy without entropy = -417.51986477 energy(sigma->0) = -417.51849528
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7140
total energy-change (2. order) :-0.5829369E-03 (-0.1832050E-05)
number of electron 674.0000012 magnetization -0.0087999
augmentation part 200.1738113 magnetization -0.0052980
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.208034 electrons x Angstroem
Tr[quadrupol] -14399.536595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001266 eV
added-field ion interaction 21.750237 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13652E-02 rms(broyden)= 0.13650E-02
rms(prec ) = 0.15514E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1332
10.7986 7.7589 3.5617 2.3823 2.3823 1.5589 1.5589 1.4052 1.4052 1.0510
1.0510 0.8673 0.6627 0.6627 0.7616 0.7616 0.5093 0.5093 0.5743 0.5743
0.5256 0.0829 0.4061 0.3939 0.3699 0.1893 0.1708 0.1670 0.1691 0.1678
0.3241 0.2964 0.2964 0.3085 0.3036 0.2705 0.2337 0.2421 0.2484 0.2484
0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.40115820
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399839.60255696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20759738
PAW double counting = 62028.32269766 -60407.73858809
entropy T*S EENTRO = 0.00207157
eigenvalues EBANDS = -2640.06871479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51839348 eV
energy without entropy = -417.52046504 energy(sigma->0) = -417.51908400
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6268
total energy-change (2. order) :-0.2141973E-03 (-0.7526761E-06)
number of electron 674.0000012 magnetization -0.0116871
augmentation part 200.1738049 magnetization -0.0080190
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.206723 electrons x Angstroem
Tr[quadrupol] -14399.508323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001250 eV
added-field ion interaction 20.996408 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14852E-02 rms(broyden)= 0.14850E-02
rms(prec ) = 0.17718E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1398
10.9037 8.0752 3.7678 2.3798 2.3798 1.5229 1.5229 1.4288 1.4288 1.3034
0.9826 0.9826 0.6660 0.6660 0.7653 0.7653 0.6532 0.6532 0.5004 0.5004
0.5260 0.4541 0.0817 0.3992 0.3693 0.3454 0.1898 0.1715 0.1671 0.1671
0.1693 0.3106 0.3106 0.2266 0.3055 0.2986 0.2419 0.2477 0.2477 0.2498
0.2737 0.2708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.64734510
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399839.83919752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20689130
PAW double counting = 62028.20582527 -60407.62135057
entropy T*S EENTRO = 0.00206618
eigenvalues EBANDS = -2639.07812899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51860767 eV
energy without entropy = -417.52067385 energy(sigma->0) = -417.51929640
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5724
total energy-change (2. order) :-0.1414317E-03 (-0.5600584E-06)
number of electron 674.0000012 magnetization -0.0025005
augmentation part 200.1738413 magnetization 0.0012285
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.205148 electrons x Angstroem
Tr[quadrupol] -14399.514007
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001231 eV
added-field ion interaction 20.836421 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16736E-02 rms(broyden)= 0.16735E-02
rms(prec ) = 0.21931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1461
10.9709 8.1201 4.0766 2.3617 2.3617 1.5898 1.5898 1.5861 1.4261 1.4261
0.9401 0.9401 0.7775 0.7775 0.7727 0.6539 0.6539 0.5794 0.5794 0.5821
0.5821 0.5296 0.0766 0.3995 0.3995 0.3662 0.1898 0.1714 0.1691 0.1671
0.1671 0.3341 0.3274 0.3068 0.2999 0.2226 0.2834 0.2706 0.2649 0.2413
0.2499 0.2479 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.48737719
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399840.11789331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20617840
PAW double counting = 62028.16527421 -60407.58144667
entropy T*S EENTRO = 0.00206207
eigenvalues EBANDS = -2638.63824256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51874910 eV
energy without entropy = -417.52081117 energy(sigma->0) = -417.51943646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5484
total energy-change (2. order) : 0.9533622E-05 (-0.3113562E-06)
number of electron 674.0000012 magnetization -0.0025005
augmentation part 200.1738413 magnetization 0.0012285
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.203973 electrons x Angstroem
Tr[quadrupol] -14399.494180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001217 eV
added-field ion interaction 20.108533 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.75950373
Ewald energy TEWEN = 350009.00730824
-Hartree energ DENC = -399840.52491014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20643351
PAW double counting = 62028.24634525 -60407.66305423
entropy T*S EENTRO = 0.00206737
eigenvalues EBANDS = -2637.50306661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51873957 eV
energy without entropy = -417.52080694 energy(sigma->0) = -417.51942869
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -74.0230 2 -74.0208 3 -74.0242 4 -74.0180 5 -74.0202
6 -74.0018 7 -74.0199 8 -74.0200 9 -74.0019 10 -74.0177
11 -74.0188 12 -74.0181 13 -74.0027 14 -74.0157 15 -74.0179
16 -74.0036 17 -74.5281 18 -74.5218 19 -74.5299 20 -74.5142
21 -74.5257 22 -74.5157 23 -74.5226 24 -74.4945 25 -74.5286
26 -74.5319 27 -74.5153 28 -74.5002 29 -74.5429 30 -74.5352
31 -74.4958 32 -74.5375 33 -74.5007 34 -74.4891 35 -74.5163
36 -74.5021 37 -74.4980 38 -74.5043 39 -74.5052 40 -74.4986
41 -74.5020 42 -74.5117 43 -74.5096 44 -74.5054 45 -74.5043
46 -74.5091 47 -74.5062 48 -74.4965 49 -74.0501 50 -73.9730
51 -74.2954 52 -73.9815 53 -73.9819 54 -73.9997 55 -73.9760
56 -74.0136 57 -73.9749 58 -73.9788 59 -73.9947 60 -74.0079
61 -74.0092 62 -73.9933 63 -74.0165 64 -74.0079 65 -41.3922
66 -41.2172 67 -40.0820 68 -40.7744 69 -78.0276 70 -77.2969
71 -75.9061 72 -75.9687 73 -94.2516
E-fermi : -0.3382 XC(G=0): -5.1528 alpha+bet : -5.3540
Fermi energy: -0.3381593953
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0388 1.00000
2 -22.4410 1.00000
3 -21.6550 1.00000
4 -20.4077 1.00000
5 -10.3179 1.00000
6 -10.0633 1.00000
7 -9.9572 1.00000
8 -9.6542 1.00000
9 -8.6055 1.00000
10 -8.1273 1.00000
11 -8.1223 1.00000
12 -8.1202 1.00000
13 -8.1169 1.00000
14 -8.1112 1.00000
15 -8.1100 1.00000
16 -7.6838 1.00000
17 -7.4731 1.00000
18 -7.4270 1.00000
19 -7.2010 1.00000
20 -7.1869 1.00000
21 -7.1834 1.00000
22 -7.0994 1.00000
23 -7.0446 1.00000
24 -7.0417 1.00000
25 -7.0404 1.00000
26 -7.0343 1.00000
27 -7.0332 1.00000
28 -7.0311 1.00000
29 -7.0294 1.00000
30 -7.0279 1.00000
31 -6.7997 1.00000
32 -6.5821 1.00000
33 -6.5789 1.00000
34 -6.5693 1.00000
35 -6.2934 1.00000
36 -6.2860 1.00000
37 -6.2851 1.00000
38 -6.2780 1.00000
39 -6.2771 1.00000
40 -6.2754 1.00000
41 -6.2733 1.00000
42 -6.2700 1.00000
43 -6.2688 1.00000
44 -6.2680 1.00000
45 -6.2670 1.00000
46 -6.2658 1.00000
47 -6.2651 1.00000
48 -6.2630 1.00000
49 -6.2598 1.00000
50 -6.1897 1.00000
51 -6.1826 1.00000
52 -6.1797 1.00000
53 -6.1493 1.00000
54 -6.1296 1.00000
55 -6.1191 1.00000
56 -6.1147 1.00000
57 -6.1115 1.00000
58 -6.1084 1.00000
59 -6.0951 1.00000
60 -6.0583 1.00000
61 -5.9524 1.00000
62 -5.9221 1.00000
63 -5.9183 1.00000
64 -5.9172 1.00000
65 -5.9121 1.00000
66 -5.9050 1.00000
67 -5.8255 1.00000
68 -5.7963 1.00000
69 -5.7934 1.00000
70 -5.7906 1.00000
71 -5.7883 1.00000
72 -5.7871 1.00000
73 -5.7357 1.00000
74 -5.4500 1.00000
75 -5.4435 1.00000
76 -5.4415 1.00000
77 -5.4403 1.00000
78 -5.4390 1.00000
79 -5.4369 1.00000
80 -5.3782 1.00000
81 -5.3584 1.00000
82 -5.3538 1.00000
83 -5.2980 1.00000
84 -5.2882 1.00000
85 -5.2854 1.00000
86 -5.2849 1.00000
87 -5.2834 1.00000
88 -5.2618 1.00000
89 -5.2497 1.00000
90 -5.2492 1.00000
91 -5.2456 1.00000
92 -5.2424 1.00000
93 -5.2373 1.00000
94 -5.2341 1.00000
95 -4.9615 1.00000
96 -4.8560 1.00000
97 -4.8427 1.00000
98 -4.8400 1.00000
99 -4.8355 1.00000
100 -4.8312 1.00000
101 -4.8053 1.00000
102 -4.7856 1.00000
103 -4.7845 1.00000
104 -4.7792 1.00000
105 -4.7773 1.00000
106 -4.7751 1.00000
107 -4.7731 1.00000
108 -4.7713 1.00000
109 -4.7675 1.00000
110 -4.7669 1.00000
111 -4.7630 1.00000
112 -4.7580 1.00000
113 -4.7133 1.00000
114 -4.6400 1.00000
115 -4.6338 1.00000
116 -4.6311 1.00000
117 -4.6276 1.00000
118 -4.6256 1.00000
119 -4.5594 1.00000
120 -4.3630 1.00000
121 -4.3502 1.00000
122 -4.3482 1.00000
123 -4.3462 1.00000
124 -4.3399 1.00000
125 -4.3372 1.00000
126 -4.3343 1.00000
127 -4.3310 1.00000
128 -4.3145 1.00000
129 -4.2576 1.00000
130 -4.2494 1.00000
131 -4.2425 1.00000
132 -4.2285 1.00000
133 -4.2001 1.00000
134 -4.1894 1.00000
135 -4.1816 1.00000
136 -4.1785 1.00000
137 -4.1746 1.00000
138 -4.1721 1.00000
139 -4.1333 1.00000
140 -4.0416 1.00000
141 -4.0343 1.00000
142 -4.0292 1.00000
143 -4.0270 1.00000
144 -4.0238 1.00000
145 -4.0161 1.00000
146 -4.0133 1.00000
147 -4.0105 1.00000
148 -3.9948 1.00000
149 -3.9040 1.00000
150 -3.9022 1.00000
151 -3.8099 1.00000
152 -3.8055 1.00000
153 -3.8014 1.00000
154 -3.7985 1.00000
155 -3.7948 1.00000
156 -3.7797 1.00000
157 -3.7189 1.00000
158 -3.7121 1.00000
159 -3.7087 1.00000
160 -3.5695 1.00000
161 -3.5547 1.00000
162 -3.5537 1.00000
163 -3.5515 1.00000
164 -3.5489 1.00000
165 -3.5403 1.00000
166 -3.4786 1.00000
167 -3.4676 1.00000
168 -3.4582 1.00000
169 -3.4559 1.00000
170 -3.4449 1.00000
171 -3.4414 1.00000
172 -3.4366 1.00000
173 -3.4348 1.00000
174 -3.3919 1.00000
175 -3.3861 1.00000
176 -3.3764 1.00000
177 -3.3666 1.00000
178 -3.3618 1.00000
179 -3.3594 1.00000
180 -3.3580 1.00000
181 -3.3565 1.00000
182 -3.3543 1.00000
183 -3.3523 1.00000
184 -3.3500 1.00000
185 -3.3462 1.00000
186 -3.3452 1.00000
187 -3.3434 1.00000
188 -3.3409 1.00000
189 -3.3367 1.00000
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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) -37.66539
E6 (eV) : -19.9021
E8 (eV) : -17.7633
% 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 385626.76711384849.04550************ -222.33047 309.79887 160.35593
Hartree395763.64751395158.32469************ -92.92967 208.37069 186.07189
E(xc) -2991.30252 -2992.00289 -3010.80415 -0.52664 0.38231 -0.18068
Local ************************799365.46915 287.74895 -511.34932 -356.05617
n-local 310.79477 309.75243 247.48403 -0.41514 0.48520 -0.82043
augment 3336.20251 3337.16889 3449.65631 1.30216 -0.83241 0.55126
Kinetic 9855.50158 9861.80248 10172.34026 27.52169 -7.23740 10.89252
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.63732 -39.57185 -26.57217 0.00121 -0.01828 -0.03477
-------------------------------------------------------------------------------------
Total -63.84160 -64.38623 6.14222 0.37209 -0.40034 0.77955
in kB -33.07358 -33.35574 3.18202 0.19276 -0.20740 0.40385
external pressure = -21.08 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552
length of vectors
11.086899940 11.086899941 29.052410120 0.104149992 0.104149992 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.07952 6.39826 29.04979 -0.005690 0.005418 -0.165031
9.69396 8.79815 29.04917 -0.000653 -0.003578 -0.164662
8.30842 6.39837 29.04954 0.003787 0.005136 -0.165334
6.92219 8.79877 29.04804 -0.001552 0.003083 -0.191210
12.46563 3.99751 29.05161 -0.008595 -0.002968 -0.157993
11.07963 1.59746 29.04934 -0.018734 -0.005506 -0.191867
9.69414 3.99744 29.04875 -0.002010 -0.002160 -0.190127
2.76475 1.59759 29.05204 -0.008205 -0.000995 -0.160855
15.23703 8.79903 29.04808 -0.002069 0.019396 -0.184688
13.85110 6.39820 29.05019 -0.004000 0.013141 -0.160007
12.46557 8.79837 29.04869 0.000183 0.003791 -0.186957
5.53616 6.39838 29.04927 0.001700 0.010734 -0.160423
8.30847 1.59682 29.04909 0.015077 -0.005716 -0.191089
6.92228 3.99731 29.04921 0.008913 -0.000645 -0.158713
5.53624 1.59691 29.05122 0.007440 -0.005462 -0.160472
4.15009 3.99737 29.05139 -0.001814 0.001614 -0.177519
12.46562 7.19723 2.27019 -0.005159 -0.021284 0.144004
11.08054 4.79760 2.27039 0.012311 0.007716 0.136654
9.69435 7.19761 2.27124 0.001921 -0.007033 0.180538
13.85295 4.79659 2.27467 0.040883 -0.036880 0.244341
11.07957 9.59792 2.27041 -0.016039 -0.005631 0.140134
4.15089 2.39850 2.27583 -0.019589 0.039986 0.224474
8.30912 9.59862 2.26971 0.016980 0.000254 0.130053
12.46916 2.39869 2.27400 0.071614 0.034557 0.191836
8.30853 4.79736 2.26835 0.007861 0.014314 0.127601
6.92272 7.19823 2.26830 0.013438 -0.001015 0.132848
5.53577 4.79693 2.27106 -0.046643 -0.027033 0.207596
15.23731 7.19664 2.26907 -0.000663 -0.062605 0.161834
9.69501 2.39688 2.27002 0.019022 -0.024573 0.134249
13.85176 9.59879 2.26978 0.015086 0.010815 0.134105
6.92075 2.39760 2.27044 -0.052321 0.017555 0.155763
16.62387 9.59965 2.26850 -0.000689 0.012746 0.124385
5.52685 3.19580 4.54133 -0.007451 0.000481 0.004968
4.15274 5.58737 4.54483 0.001425 0.000771 0.012894
2.77870 3.19972 4.55988 0.005677 0.005671 0.021116
12.46598 5.59361 4.52959 0.002567 -0.002167 0.027046
6.92752 0.79391 4.52315 0.000600 0.006644 0.025089
11.08414 7.99330 4.52660 0.005895 0.006704 0.018947
4.15154 0.78840 4.52823 0.001204 0.008625 0.028337
13.85670 7.99534 4.52037 0.001805 0.001249 0.026705
9.69597 5.58989 4.52901 0.001916 -0.005768 0.015266
8.31457 3.18628 4.51483 -0.002328 0.000560 0.027576
6.92747 5.59828 4.51927 -0.005279 -0.005012 0.027642
11.08587 3.18995 4.52288 -0.002821 0.000820 0.030024
8.30865 7.99430 4.52625 -0.005072 0.004813 0.020923
1.37984 0.79557 4.52285 -0.002348 0.003890 0.023156
5.53519 7.99925 4.51610 -0.003902 -0.001000 0.028919
9.69709 0.79261 4.53175 0.000703 0.004617 0.020242
6.94557 3.98478 6.78071 0.008256 0.007082 -0.014245
5.54695 1.56447 6.82076 -0.004767 0.020203 -0.000507
4.14704 3.98331 6.89112 0.015302 -0.010639 -0.086684
8.31503 1.58258 6.83815 -0.001731 0.012884 -0.006549
5.55124 6.40943 6.81080 -0.002372 -0.023791 0.010508
15.24093 8.79035 6.83094 0.002220 0.008087 -0.019492
13.84282 6.40462 6.82346 0.005737 -0.008753 -0.006161
12.47065 8.78641 6.82943 -0.002396 0.001472 -0.019458
2.75916 1.56596 6.82637 0.006196 0.013716 -0.001936
12.44706 3.98914 6.82902 0.012330 -0.001126 -0.010404
11.08191 1.58549 6.83252 -0.008927 -0.001539 -0.014021
9.70190 3.98605 6.83182 -0.020973 0.005332 -0.005541
9.69777 8.78137 6.83107 -0.004556 0.001791 -0.019017
8.31741 6.39071 6.83861 -0.016928 -0.017978 0.013303
6.92603 8.78735 6.82760 0.000014 -0.001955 -0.020820
11.07957 6.38909 6.83337 -0.002695 0.001307 -0.019407
7.31838 3.40835 9.53740 0.102570 -0.164159 -0.075667
7.29139 4.92405 9.22524 0.221368 0.349826 -0.393830
5.20675 4.18235 9.37809 -0.111160 -0.003919 -0.085198
3.84902 5.00147 9.30905 -0.037469 0.031719 0.048077
6.83543 4.23357 9.75157 -0.510524 -0.096719 -1.107672
4.23533 4.11962 9.13876 -0.134354 -0.072366 -0.002278
8.52936 4.43576 11.73768 0.728488 0.434511 0.154140
6.46093 5.69173 12.42736 0.361092 0.165468 -0.474262
7.09949 4.48599 11.92104 -0.639101 -0.668523 1.994806
-----------------------------------------------------------------------------------
total drift: 0.000352 0.000878 -0.001031
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.1841319203 eV
energy without entropy= -455.1861992884 energy(sigma->0) = -455.18482104
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.217 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 7.798
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 0.217 7.203 7.796
11 0.376 0.216 7.204 7.796
12 0.376 0.216 7.203 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 7.204 7.796
16 0.377 0.216 7.203 7.797
17 0.367 0.276 7.198 7.841
18 0.367 0.276 7.199 7.841
19 0.367 0.276 7.198 7.840
20 0.366 0.274 7.198 7.838
21 0.367 0.276 7.198 7.841
22 0.366 0.275 7.198 7.839
23 0.367 0.276 7.199 7.841
24 0.366 0.275 7.202 7.842
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 7.842
29 0.367 0.277 7.196 7.840
30 0.367 0.276 7.197 7.840
31 0.366 0.275 7.202 7.843
32 0.367 0.276 7.197 7.840
33 0.366 0.273 7.197 7.836
34 0.365 0.272 7.197 7.834
35 0.365 0.273 7.193 7.831
36 0.365 0.272 7.198 7.836
37 0.365 0.272 7.199 7.837
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.199 7.838
41 0.365 0.272 7.198 7.835
42 0.366 0.274 7.198 7.838
43 0.366 0.274 7.199 7.838
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.836
46 0.366 0.273 7.198 7.836
47 0.366 0.273 7.199 7.838
48 0.365 0.273 7.199 7.837
49 0.378 0.223 7.215 7.817
50 0.375 0.213 7.210 7.798
51 0.354 0.236 7.170 7.760
52 0.376 0.215 7.204 7.795
53 0.376 0.215 7.213 7.803
54 0.376 0.215 7.201 7.792
55 0.376 0.215 7.210 7.801
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.208 7.794
58 0.375 0.213 7.208 7.795
59 0.376 0.214 7.202 7.792
60 0.376 0.217 7.202 7.794
61 0.376 0.215 7.201 7.792
62 0.377 0.217 7.204 7.798
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.201 7.792
65 1.152 0.619 0.352 2.124
66 1.152 0.637 0.352 2.141
67 1.138 0.706 0.336 2.180
68 1.168 0.624 0.350 2.141
69 0.148 0.644 0.000 0.792
70 0.147 0.639 0.000 0.787
71 0.154 0.626 0.000 0.781
72 0.155 0.623 0.000 0.778
73 0.524 0.693 0.116 1.332
--------------------------------------------------
tot 29.46 21.52 462.36 513.33
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): 5872.225
User time (sec): 4698.742
System time (sec): 1173.483
Elapsed time (sec): 5883.552
Maximum memory used (kb): 212148.
Average memory used (kb): N/A
Minor page faults: 562603
Major page faults: 6
Voluntary context switches: 3567