vasp.6.3.1 04May22 (build Jun 24 2022 14:24:36) complex
MD_VERSION_INFO: Compiled 2022-06-24T12:52:24-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.1/17134/x86_64/src/src/build/std from svn 17134
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2022.09.03 11:24:23
running on 128 total cores
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
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
NWRITE = 1
ISYM = 0
NELM = 100
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
NCORE = 16
NPAR = 8
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 = 100
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 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
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
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
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
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 0.660 0.004- 11 2.77 10 2.77 3 2.77 7 2.77 2 2.77 5 2.78 18 2.80 17 2.80
19 2.80
2 0.416 0.910 0.004- 4 2.77 15 2.77 11 2.77 1 2.77 3 2.77 8 2.77 23 2.80 21 2.80
19 2.80
3 0.416 0.660 0.004- 14 2.77 12 2.77 7 2.77 4 2.77 1 2.77 2 2.77 26 2.80 19 2.80
25 2.81
4 0.166 0.910 0.004- 2 2.77 6 2.77 12 2.77 3 2.77 9 2.77 8 2.77 23 2.80 32 2.80
26 2.81
5 0.916 0.410 0.004- 8 2.76 16 2.77 6 2.77 10 2.77 1 2.78 7 2.78 18 2.80 24 2.80
20 2.80
6 0.916 0.160 0.004- 8 2.77 5 2.77 4 2.77 7 2.77 9 2.77 13 2.77 24 2.80 32 2.80
29 2.81
7 0.666 0.410 0.004- 14 2.77 3 2.77 13 2.77 1 2.77 6 2.77 5 2.78 18 2.80 29 2.80
25 2.81
8 0.166 0.161 0.004- 5 2.76 16 2.77 6 2.77 15 2.77 4 2.77 2 2.77 23 2.80 24 2.80
22 2.81
9 0.916 0.910 0.004- 12 2.77 11 2.77 4 2.77 13 2.77 10 2.77 6 2.77 28 2.80 32 2.80
30 2.80
10 0.916 0.660 0.004- 5 2.77 16 2.77 1 2.77 9 2.77 11 2.77 12 2.77 20 2.80 28 2.80
17 2.80
11 0.666 0.910 0.004- 1 2.77 2 2.77 9 2.77 13 2.77 15 2.77 10 2.77 21 2.80 30 2.80
17 2.80
12 0.166 0.660 0.004- 3 2.77 14 2.77 4 2.77 9 2.77 10 2.77 16 2.78 28 2.80 27 2.80
26 2.81
13 0.666 0.160 0.004- 7 2.77 14 2.77 9 2.77 11 2.77 15 2.77 6 2.77 30 2.80 29 2.80
31 2.81
14 0.416 0.410 0.004- 7 2.77 3 2.77 13 2.77 12 2.77 15 2.77 16 2.77 27 2.80 31 2.80
25 2.81
15 0.416 0.160 0.004- 16 2.77 8 2.77 2 2.77 14 2.77 11 2.77 13 2.77 22 2.80 21 2.80
31 2.81
16 0.166 0.410 0.004- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.78 22 2.80 20 2.80
27 2.80
17 0.749 0.744 0.092- 38 2.76 36 2.76 40 2.76 18 2.77 21 2.77 20 2.77 19 2.77 30 2.77
28 2.77 11 2.80 10 2.80 1 2.80
18 0.750 0.494 0.092- 44 2.76 36 2.76 20 2.77 24 2.77 17 2.77 29 2.77 19 2.78 25 2.78
41 2.79 1 2.80 7 2.80 5 2.80
19 0.499 0.744 0.092- 38 2.76 26 2.77 45 2.77 41 2.77 21 2.77 17 2.77 25 2.77 23 2.77
18 2.78 3 2.80 1 2.80 2 2.80
20 0.999 0.494 0.092- 35 2.76 36 2.76 34 2.76 18 2.77 28 2.77 27 2.77 17 2.77 24 2.77
22 2.77 10 2.80 16 2.80 5 2.80
21 0.499 0.994 0.092- 39 2.76 38 2.76 37 2.76 30 2.77 17 2.77 19 2.77 23 2.77 22 2.77
31 2.77 11 2.80 15 2.80 2 2.80
22 0.250 0.244 0.092- 35 2.75 39 2.76 27 2.76 31 2.77 23 2.77 21 2.77 20 2.77 24 2.78
33 2.78 15 2.80 16 2.80 8 2.81
23 0.249 0.994 0.092- 46 2.76 39 2.76 24 2.77 22 2.77 21 2.77 32 2.77 19 2.77 26 2.78
4 2.80 2 2.80 8 2.80 45 2.80
24 0.999 0.244 0.092- 35 2.76 44 2.76 46 2.76 23 2.77 18 2.77 32 2.77 20 2.77 22 2.78
29 2.78 6 2.80 5 2.80 8 2.80
25 0.499 0.494 0.093- 42 2.76 41 2.76 26 2.77 43 2.77 29 2.77 31 2.77 27 2.77 19 2.77
18 2.78 14 2.81 7 2.81 3 2.81
26 0.250 0.743 0.092- 47 2.75 25 2.77 19 2.77 27 2.77 45 2.77 28 2.77 43 2.78 32 2.78
23 2.78 3 2.80 12 2.81 4 2.81
27 0.249 0.493 0.092- 34 2.76 22 2.76 31 2.77 33 2.77 26 2.77 20 2.77 25 2.77 28 2.77
43 2.79 14 2.80 12 2.80 16 2.80
28 0.999 0.744 0.092- 34 2.76 40 2.76 47 2.76 20 2.77 32 2.77 27 2.77 17 2.77 30 2.77
26 2.77 12 2.80 9 2.80 10 2.80
29 0.749 0.244 0.092- 48 2.76 44 2.76 31 2.77 25 2.77 30 2.77 18 2.77 42 2.77 32 2.78
24 2.78 7 2.80 13 2.80 6 2.81
30 0.749 0.994 0.092- 37 2.76 40 2.76 48 2.76 21 2.77 29 2.77 32 2.77 17 2.77 28 2.77
31 2.77 13 2.80 9 2.80 11 2.80
31 0.499 0.244 0.092- 37 2.76 33 2.76 29 2.77 22 2.77 27 2.77 25 2.77 42 2.77 30 2.77
21 2.77 14 2.80 13 2.81 15 2.81
32 0.999 0.994 0.092- 48 2.76 47 2.76 46 2.76 28 2.77 30 2.77 24 2.77 23 2.77 26 2.78
29 2.78 4 2.80 6 2.80 9 2.80
33 0.333 0.328 0.179- 42 2.76 31 2.76 43 2.76 27 2.77 34 2.77 37 2.77 22 2.78 35 2.78
39 2.78 51 2.79 50 2.79 49 2.82
34 0.083 0.577 0.178- 27 2.76 28 2.76 20 2.76 47 2.77 40 2.77 33 2.77 35 2.78 36 2.78
43 2.78 51 2.80 53 2.80 55 2.80
35 0.083 0.327 0.178- 22 2.75 20 2.76 24 2.76 39 2.77 46 2.77 36 2.77 34 2.78 44 2.78
33 2.78 51 2.80 58 2.80 57 2.80
36 0.833 0.577 0.179- 17 2.76 20 2.76 18 2.76 44 2.77 38 2.77 35 2.77 40 2.78 34 2.78
41 2.78 64 2.80 58 2.80 55 2.80
37 0.583 0.077 0.179- 31 2.76 30 2.76 21 2.76 40 2.77 48 2.77 38 2.77 33 2.77 39 2.77
42 2.77 50 2.79 56 2.80 52 2.80
38 0.583 0.827 0.179- 17 2.76 19 2.76 21 2.76 41 2.77 39 2.77 45 2.77 36 2.77 37 2.77
40 2.77 61 2.79 64 2.80 56 2.80
39 0.333 0.077 0.178- 22 2.76 21 2.76 23 2.76 46 2.77 35 2.77 38 2.77 37 2.77 33 2.78
45 2.79 57 2.80 61 2.80 50 2.80
40 0.833 0.827 0.179- 30 2.76 28 2.76 17 2.76 34 2.77 37 2.77 47 2.77 48 2.77 38 2.77
36 2.78 56 2.80 55 2.80 54 2.80
41 0.581 0.578 0.179- 45 2.74 43 2.75 25 2.76 38 2.77 19 2.77 42 2.77 36 2.78 44 2.78
64 2.79 18 2.79 60 2.79 62 2.99
42 0.582 0.328 0.179- 33 2.76 43 2.76 25 2.76 41 2.77 44 2.77 31 2.77 37 2.77 29 2.77
48 2.78 52 2.79 60 2.80 49 2.83
43 0.334 0.577 0.180- 45 2.75 41 2.75 42 2.76 33 2.76 25 2.77 47 2.78 26 2.78 53 2.78
34 2.78 27 2.79 49 2.82 62 2.97
44 0.832 0.327 0.178- 29 2.76 24 2.76 18 2.76 48 2.77 36 2.77 42 2.77 35 2.78 46 2.78
41 2.78 60 2.80 59 2.80 58 2.80
45 0.334 0.825 0.179- 41 2.74 43 2.75 47 2.77 19 2.77 38 2.77 26 2.77 63 2.78 61 2.78
46 2.79 39 2.79 23 2.80 62 3.02
46 0.083 0.077 0.179- 24 2.76 23 2.76 32 2.76 47 2.77 39 2.77 48 2.77 35 2.77 44 2.78
45 2.79 63 2.80 59 2.80 57 2.80
47 0.083 0.827 0.178- 26 2.75 32 2.76 28 2.76 46 2.77 45 2.77 34 2.77 40 2.77 48 2.78
43 2.78 54 2.80 53 2.80 63 2.80
48 0.833 0.077 0.178- 29 2.76 32 2.76 30 2.76 44 2.77 46 2.77 37 2.77 40 2.77 47 2.78
42 2.78 52 2.80 54 2.80 59 2.81
49 0.416 0.410 0.269- 62 2.73 50 2.77 51 2.77 53 2.78 52 2.78 60 2.80 43 2.82 33 2.82
42 2.83
50 0.417 0.160 0.267- 49 2.77 52 2.77 56 2.77 57 2.77 51 2.78 61 2.78 33 2.79 37 2.79
39 2.80
51 0.166 0.411 0.267- 58 2.77 49 2.77 57 2.77 55 2.77 53 2.77 50 2.78 33 2.79 34 2.80
35 2.80
52 0.667 0.160 0.267- 54 2.77 56 2.77 50 2.77 59 2.77 49 2.78 60 2.79 42 2.79 48 2.80
37 2.80
53 0.166 0.661 0.267- 62 2.76 54 2.77 55 2.77 63 2.77 51 2.77 49 2.78 43 2.78 47 2.80
34 2.80
54 0.917 0.911 0.267- 52 2.77 53 2.77 59 2.77 55 2.77 63 2.77 56 2.78 47 2.80 48 2.80
40 2.80
55 0.916 0.661 0.267- 56 2.77 53 2.77 64 2.77 51 2.77 58 2.77 54 2.77 40 2.80 34 2.80
36 2.80
56 0.667 0.910 0.267- 55 2.77 64 2.77 52 2.77 50 2.77 54 2.78 61 2.78 40 2.80 38 2.80
37 2.80
57 0.167 0.160 0.267- 63 2.77 59 2.77 51 2.77 58 2.77 61 2.77 50 2.77 39 2.80 46 2.80
35 2.80
58 0.917 0.410 0.267- 60 2.76 51 2.77 59 2.77 57 2.77 55 2.77 64 2.77 36 2.80 35 2.80
44 2.80
59 0.917 0.161 0.267- 60 2.77 54 2.77 58 2.77 57 2.77 52 2.77 63 2.78 46 2.80 44 2.80
48 2.81
60 0.668 0.411 0.267- 65 2.18 62 2.76 58 2.76 64 2.76 59 2.77 52 2.79 41 2.79 49 2.80
44 2.80 42 2.80
61 0.416 0.910 0.267- 63 2.76 64 2.77 57 2.77 56 2.78 50 2.78 45 2.78 38 2.79 39 2.80
62 2.84
62 0.417 0.655 0.277- 66 1.87 49 2.73 60 2.76 53 2.76 64 2.81 63 2.81 61 2.84 43 2.97
41 2.99 45 3.02
63 0.167 0.910 0.267- 61 2.76 57 2.77 53 2.77 54 2.77 45 2.78 59 2.78 46 2.80 47 2.80
62 2.81
64 0.667 0.661 0.267- 60 2.76 61 2.77 56 2.77 55 2.77 58 2.77 41 2.79 36 2.80 38 2.80
62 2.81
65 0.635 0.354 0.344- 67 1.01 60 2.18
66 0.420 0.600 0.345- 62 1.87
67 0.593 0.387 0.379- 65 1.01
68 0.406 0.350 0.414-
69 0.421 0.570 0.431-
70 0.487 0.418 0.426-
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 : 2773.3115
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 26.052401000 0.000000000 0.000000000 0.038384178
length of vectors
11.086900000 11.086900001 26.052401000 0.104149991 0.104149991 0.038384178
position of ions in fractional coordinates (direct lattice)
0.665801050 0.660316940 0.003933260
0.415775260 0.910376930 0.003868520
0.415820040 0.660255130 0.003966690
0.165888050 0.910346150 0.003962210
0.916224840 0.410059920 0.003767530
0.916047430 0.160352280 0.003958300
0.665703370 0.410341030 0.003990770
0.165584300 0.160679590 0.003681570
0.915849470 0.910262620 0.003950550
0.915889100 0.660142910 0.003976830
0.665780320 0.910287410 0.003968450
0.165928630 0.660321380 0.003967910
0.665803420 0.160390480 0.003990340
0.415912560 0.410370610 0.004042120
0.415636980 0.160392420 0.003982530
0.165785230 0.410063280 0.003891360
0.749170900 0.743644030 0.092217100
0.749593780 0.493573430 0.091941460
0.499071080 0.743786980 0.092311060
0.999205310 0.493753880 0.092142710
0.499372150 0.993575740 0.092092530
0.249571870 0.243916960 0.092249090
0.249013690 0.994180930 0.091891070
0.999314890 0.243606250 0.092155990
0.499199740 0.493614470 0.092811460
0.249748260 0.743078030 0.092485480
0.249347660 0.493377140 0.092219510
0.999338990 0.743576900 0.092111550
0.748561710 0.244019590 0.092255160
0.749168210 0.993696350 0.092171500
0.499144360 0.243973040 0.092438490
0.999233560 0.993614680 0.092114530
0.333476330 0.327721950 0.179170370
0.082961070 0.577265520 0.178494230
0.083092310 0.326870890 0.178353420
0.832700500 0.576933320 0.178539810
0.582975950 0.076986900 0.178522410
0.582795760 0.827034920 0.178595390
0.332843040 0.076923420 0.178366220
0.833024100 0.827155330 0.178555040
0.581494660 0.577920340 0.179337540
0.582278910 0.327547700 0.179344670
0.333748860 0.576829210 0.179717690
0.832436990 0.327222010 0.178456930
0.333911570 0.824948520 0.179490550
0.083120340 0.076727880 0.178533580
0.083158930 0.827005430 0.178456370
0.832812100 0.077363890 0.178459560
0.415940080 0.410105450 0.268986040
0.416916180 0.160212600 0.266566370
0.166136490 0.410504500 0.266507240
0.666999010 0.159894560 0.266670380
0.166076630 0.660753730 0.266608360
0.916882940 0.910677230 0.266568170
0.916326200 0.660758340 0.266635120
0.666810720 0.910097030 0.266638680
0.166743180 0.160280920 0.266708300
0.916816530 0.410323340 0.266662610
0.916742920 0.160535030 0.266796070
0.667825340 0.410697900 0.267087940
0.416469370 0.909790850 0.266519140
0.416930610 0.654903350 0.276834220
0.167312080 0.910308790 0.266575930
0.666564290 0.660502290 0.266706190
0.634979740 0.354058490 0.343993960
0.420043580 0.599590890 0.344664240
0.593109590 0.387272320 0.379339240
0.405887930 0.349969280 0.413916370
0.420546070 0.570390180 0.430710130
0.486802860 0.417958260 0.425995910
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 7 7 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.012885220 -0.007439285 0.000000000 0.142857143 0.000000000 0.000000000
0.000000000 0.014878570 0.000000000 0.000000000 0.142857143 0.000000000
0.000000000 0.000000000 0.038384178 0.000000000 0.000000000 1.000000000
Length of vectors
0.014878570 0.014878570 0.038384178
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 25 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.142857 0.000000 0.000000 2.000000
0.142857 0.142857 0.000000 2.000000
0.000000 0.142857 0.000000 2.000000
0.285714 0.000000 0.000000 2.000000
0.285714 0.285714 0.000000 2.000000
0.000000 0.285714 0.000000 2.000000
0.428571 0.000000 0.000000 2.000000
0.428571 0.428571 0.000000 2.000000
0.000000 0.428571 0.000000 2.000000
0.285714 0.142857 0.000000 2.000000
0.142857 0.285714 0.000000 2.000000
-0.142857 0.142857 0.000000 2.000000
0.428571 0.142857 0.000000 2.000000
0.285714 0.428571 0.000000 2.000000
-0.142857 0.285714 0.000000 2.000000
0.285714 -0.142857 0.000000 2.000000
-0.142857 -0.428571 0.000000 2.000000
-0.428571 -0.285714 0.000000 2.000000
-0.428571 0.142857 0.000000 2.000000
0.428571 -0.428571 0.000000 2.000000
-0.142857 0.428571 0.000000 2.000000
-0.428571 0.285714 0.000000 2.000000
0.285714 -0.428571 0.000000 2.000000
-0.285714 0.285714 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.012885 -0.007439 0.000000 2.000000
0.012885 0.007439 0.000000 2.000000
0.000000 0.014879 0.000000 2.000000
0.025770 -0.014879 0.000000 2.000000
0.025770 0.014879 0.000000 2.000000
0.000000 0.029757 0.000000 2.000000
0.038656 -0.022318 0.000000 2.000000
0.038656 0.022318 0.000000 2.000000
0.000000 0.044636 0.000000 2.000000
0.025770 0.000000 0.000000 2.000000
0.012885 0.022318 0.000000 2.000000
-0.012885 0.022318 0.000000 2.000000
0.038656 -0.007439 0.000000 2.000000
0.025770 0.029757 0.000000 2.000000
-0.012885 0.037196 0.000000 2.000000
0.025770 -0.029757 0.000000 2.000000
-0.012885 -0.037196 0.000000 2.000000
-0.038656 -0.007439 0.000000 2.000000
-0.038656 0.037196 0.000000 2.000000
0.038656 -0.066954 0.000000 2.000000
-0.012885 0.052075 0.000000 2.000000
-0.038656 0.052075 0.000000 2.000000
0.025770 -0.059514 0.000000 2.000000
-0.025770 0.044636 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 25 k-points in BZ NKDIM = 25 number of bands NBANDS= 440
number of dos NEDOS = 301 number of ions NIONS = 70
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 933120
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 163211
dimension x,y,z NGX = 72 NGY = 72 NGZ = 180
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 360
support grid NGXF= 288 NGYF= 288 NGZF= 720
ions per type = 64 2 3 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 11.49 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 22.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 1 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 42.48*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 100; 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 = 0.5000 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 = 0.13E+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 = 666.0000 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
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 = 0.57E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 39.62 267.36
Fermi-wavevector in a.u.,A,eV,Ry = 1.017576 1.922939 14.088290 1.035460
Thomas-Fermi vector in A = 2.150984
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 = F correct potential (dipole corrections)
IDIPOL = 0 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
--------------------------------------------------------------------------------------------------------
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 107
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 : 2773.31
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 26.052401000 0.000000000 0.000000000 0.038384178
length of vectors
11.086900000 11.086900001 26.052401000 0.104149991 0.104149991 0.038384178
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.020
0.01288522 -0.00743929 0.00000000 0.041
0.01288522 0.00743929 0.00000000 0.041
0.00000000 0.01487857 0.00000000 0.041
0.02577044 -0.01487857 0.00000000 0.041
0.02577044 0.01487857 0.00000000 0.041
0.00000000 0.02975714 0.00000000 0.041
0.03865566 -0.02231786 0.00000000 0.041
0.03865566 0.02231786 0.00000000 0.041
0.00000000 0.04463571 0.00000000 0.041
0.02577044 0.00000000 0.00000000 0.041
0.01288522 0.02231786 0.00000000 0.041
-0.01288522 0.02231786 0.00000000 0.041
0.03865566 -0.00743929 0.00000000 0.041
0.02577044 0.02975714 0.00000000 0.041
-0.01288522 0.03719643 0.00000000 0.041
0.02577044 -0.02975714 0.00000000 0.041
-0.01288522 -0.03719643 0.00000000 0.041
-0.03865566 -0.00743929 0.00000000 0.041
-0.03865566 0.03719643 0.00000000 0.041
0.03865566 -0.06695357 0.00000000 0.041
-0.01288522 0.05207500 0.00000000 0.041
-0.03865566 0.05207500 0.00000000 0.041
0.02577044 -0.05951428 0.00000000 0.041
-0.02577044 0.04463571 0.00000000 0.041
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.020
0.14285714 0.00000000 0.00000000 0.041
0.14285714 0.14285714 0.00000000 0.041
0.00000000 0.14285714 0.00000000 0.041
0.28571429 0.00000000 0.00000000 0.041
0.28571429 0.28571429 0.00000000 0.041
0.00000000 0.28571429 0.00000000 0.041
0.42857143 0.00000000 0.00000000 0.041
0.42857143 0.42857143 0.00000000 0.041
0.00000000 0.42857143 0.00000000 0.041
0.28571429 0.14285714 0.00000000 0.041
0.14285714 0.28571429 0.00000000 0.041
-0.14285714 0.14285714 0.00000000 0.041
0.42857143 0.14285714 0.00000000 0.041
0.28571429 0.42857143 0.00000000 0.041
-0.14285714 0.28571429 0.00000000 0.041
0.28571429 -0.14285714 0.00000000 0.041
-0.14285714 -0.42857143 0.00000000 0.041
-0.42857143 -0.28571429 0.00000000 0.041
-0.42857143 0.14285714 0.00000000 0.041
0.42857143 -0.42857143 0.00000000 0.041
-0.14285714 0.42857143 0.00000000 0.041
-0.42857143 0.28571429 0.00000000 0.041
0.28571429 -0.42857143 0.00000000 0.041
-0.28571429 0.28571429 0.00000000 0.041
position of ions in fractional coordinates (direct lattice)
0.66580105 0.66031694 0.00393326
0.41577526 0.91037693 0.00386852
0.41582004 0.66025513 0.00396669
0.16588805 0.91034615 0.00396221
0.91622484 0.41005992 0.00376753
0.91604743 0.16035228 0.00395830
0.66570337 0.41034103 0.00399077
0.16558430 0.16067959 0.00368157
0.91584947 0.91026262 0.00395055
0.91588910 0.66014291 0.00397683
0.66578032 0.91028741 0.00396845
0.16592863 0.66032138 0.00396791
0.66580342 0.16039048 0.00399034
0.41591256 0.41037061 0.00404212
0.41563698 0.16039242 0.00398253
0.16578523 0.41006328 0.00389136
0.74917090 0.74364403 0.09221710
0.74959378 0.49357343 0.09194146
0.49907108 0.74378698 0.09231106
0.99920531 0.49375388 0.09214271
0.49937215 0.99357574 0.09209253
0.24957187 0.24391696 0.09224909
0.24901369 0.99418093 0.09189107
0.99931489 0.24360625 0.09215599
0.49919974 0.49361447 0.09281146
0.24974826 0.74307803 0.09248548
0.24934766 0.49337714 0.09221951
0.99933899 0.74357690 0.09211155
0.74856171 0.24401959 0.09225516
0.74916821 0.99369635 0.09217150
0.49914436 0.24397304 0.09243849
0.99923356 0.99361468 0.09211453
0.33347633 0.32772195 0.17917037
0.08296107 0.57726552 0.17849423
0.08309231 0.32687089 0.17835342
0.83270050 0.57693332 0.17853981
0.58297595 0.07698690 0.17852241
0.58279576 0.82703492 0.17859539
0.33284304 0.07692342 0.17836622
0.83302410 0.82715533 0.17855504
0.58149466 0.57792034 0.17933754
0.58227891 0.32754770 0.17934467
0.33374886 0.57682921 0.17971769
0.83243699 0.32722201 0.17845693
0.33391157 0.82494852 0.17949055
0.08312034 0.07672788 0.17853358
0.08315893 0.82700543 0.17845637
0.83281210 0.07736389 0.17845956
0.41594008 0.41010545 0.26898604
0.41691618 0.16021260 0.26656637
0.16613649 0.41050450 0.26650724
0.66699901 0.15989456 0.26667038
0.16607663 0.66075373 0.26660836
0.91688294 0.91067723 0.26656817
0.91632620 0.66075834 0.26663512
0.66681072 0.91009703 0.26663868
0.16674318 0.16028092 0.26670830
0.91681653 0.41032334 0.26666261
0.91674292 0.16053503 0.26679607
0.66782534 0.41069790 0.26708794
0.41646937 0.90979085 0.26651914
0.41693061 0.65490335 0.27683422
0.16731208 0.91030879 0.26657593
0.66656429 0.66050229 0.26670619
0.63497974 0.35405849 0.34399396
0.42004358 0.59959089 0.34466424
0.59310959 0.38727232 0.37933924
0.40588793 0.34996928 0.41391637
0.42054607 0.57039018 0.43071013
0.48680286 0.41795826 0.42599591
position of ions in cartesian coordinates (Angst):
11.04210360 6.34005756 0.10247087
9.65628772 8.74101782 0.10078423
8.27024650 6.33946409 0.10334180
6.88564259 8.74072229 0.10322508
12.43123984 3.93720551 0.09815320
11.04503110 1.53962836 0.10312322
9.65529168 3.93990460 0.10396914
2.72653585 1.54277104 0.09591374
15.19992681 8.73992027 0.10292131
13.81384008 6.33838661 0.10360597
12.42757257 8.74015829 0.10338765
5.50009268 6.34010019 0.10337358
8.27081254 1.53999514 0.10395794
6.88604992 3.94018862 0.10530693
5.49725299 1.54001376 0.10375447
4.11120956 3.93723778 0.10137927
12.42833635 7.14012571 2.40247687
11.04677091 4.73906358 2.39529578
9.65629709 7.14149825 2.40492475
13.81518930 4.74079617 2.40053883
11.04432653 9.53985428 2.39923152
4.11911984 2.34197773 2.40331028
8.27198216 9.54566503 2.39398300
12.42972332 2.33899443 2.40088481
8.27090473 4.73945762 2.41796137
6.88814989 7.13469124 2.40946881
5.49950408 4.73717889 2.40253965
15.20155281 7.13948115 2.39972704
9.65193922 2.34296313 2.40346842
13.81445906 9.54101232 2.40128888
6.88641595 2.34251618 2.40824461
16.58645585 9.54022816 2.39980467
5.51392897 3.14663445 4.66781833
4.11982363 5.54263628 4.65020326
2.73322857 3.13846296 4.64653482
12.43026819 5.53944665 4.65139072
6.89016909 0.73919257 4.65093741
11.04602504 7.94080643 4.65283872
4.11661863 0.73858307 4.64686829
13.82094911 7.94196255 4.65178750
9.65064565 5.54892356 4.67217351
8.27141234 3.14496138 4.67235926
6.89786412 5.53844703 4.68207733
11.04308452 3.14183425 4.64923150
8.27510506 7.92077378 4.67615978
1.34688406 0.73670558 4.65122842
5.50643799 7.94052328 4.64921691
9.66216733 0.74281226 4.64930002
6.88488513 3.93764267 7.00773218
5.51043853 1.53828721 6.94469396
4.11754982 3.94147417 6.94315349
8.28131882 1.53523354 6.94740367
5.50413025 6.34425142 6.94578790
15.21368316 8.74390116 6.94474086
13.82209777 6.34429568 6.94648507
12.43794115 8.73833035 6.94657781
2.73717423 1.53894319 6.94839158
12.43926011 3.93973475 6.94720125
11.05375499 1.54138304 6.95067820
9.68079604 3.94333110 6.95828212
9.66073435 8.73539055 6.94346351
8.25289196 6.28807878 7.21219611
6.90122356 8.74036357 6.94494303
11.05159305 6.34183721 6.94833661
9.00266242 3.39950571 8.96186859
7.98078329 5.75699415 8.97933099
8.72257146 3.71840953 9.88269800
6.44007610 3.36024301 10.78351525
7.82448167 5.47662245 11.22103302
7.71406534 4.01304172 11.09821627
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 50257
k-point 2 : 0.1429 0.0000 0.0000 plane waves: 50331
k-point 3 : 0.1429 0.1429 0.0000 plane waves: 50331
k-point 4 : 0.0000 0.1429 0.0000 plane waves: 50331
k-point 5 : 0.2857 0.0000 0.0000 plane waves: 50347
k-point 6 : 0.2857 0.2857 0.0000 plane waves: 50347
k-point 7 : 0.0000 0.2857 0.0000 plane waves: 50347
k-point 8 : 0.4286 0.0000 0.0000 plane waves: 50402
k-point 9 : 0.4286 0.4286 0.0000 plane waves: 50402
k-point 10 : 0.0000 0.4286 0.0000 plane waves: 50402
k-point 11 : 0.2857 0.1429 0.0000 plane waves: 50376
k-point 12 : 0.1429 0.2857 0.0000 plane waves: 50376
k-point 13 : -0.1429 0.1429 0.0000 plane waves: 50376
k-point 14 : 0.4286 0.1429 0.0000 plane waves: 50402
k-point 15 : 0.2857 0.4286 0.0000 plane waves: 50402
k-point 16 : -0.1429 0.2857 0.0000 plane waves: 50402
k-point 17 : 0.2857-0.1429 0.0000 plane waves: 50402
k-point 18 : -0.1429-0.4286 0.0000 plane waves: 50402
k-point 19 : -0.4286-0.2857 0.0000 plane waves: 50402
k-point 20 : -0.4286 0.1429 0.0000 plane waves: 50424
k-point 21 : 0.4286-0.4286 0.0000 plane waves: 50424
k-point 22 : -0.1429 0.4286 0.0000 plane waves: 50424
k-point 23 : -0.4286 0.2857 0.0000 plane waves: 50466
k-point 24 : 0.2857-0.4286 0.0000 plane waves: 50466
k-point 25 : -0.2857 0.2857 0.0000 plane waves: 50466
maximum and minimum number of plane-waves per node : 3208 3115
maximum number of plane-waves: 50466
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 42
IXMIN= -18 IYMIN= -18 IZMIN= -42
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 180
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 252764. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 49788. kBytes
fftplans : 12955. kBytes
grid : 15194. kBytes
one-center: 155. kBytes
wavefun : 144672. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 85
(NGX =144 NGY =144 NGZ =360)
gives a total of 116365 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 666.0000000 magnetization 70.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4959 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.126
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 44096
total energy-change (2. order) : 0.4077636E+04 (-0.2564175E+05)
number of electron 666.0000000 magnetization 70.0000000
augmentation part 666.0000000 magnetization 70.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319929.29171306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.66196034
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = -0.00004951
eigenvalues EBANDS = 2802.03671327
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4077.63637346 eV
energy without entropy = 4077.63642296 energy(sigma->0) = 4077.63638996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 53008
total energy-change (2. order) :-0.4202074E+04 (-0.3816325E+04)
number of electron 666.0000000 magnetization 70.0000000
augmentation part 666.0000000 magnetization 70.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319929.29171306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.66196034
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = -0.00093634
eigenvalues EBANDS = -1400.03598469
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.43721133 eV
energy without entropy = -124.43627500 energy(sigma->0) = -124.43689922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 50336
total energy-change (2. order) :-0.2909050E+03 (-0.2707778E+03)
number of electron 666.0000000 magnetization 70.0000000
augmentation part 666.0000000 magnetization 70.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319929.29171306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.66196034
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00296493
eigenvalues EBANDS = -1690.94493146
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.34225685 eV
energy without entropy = -415.34522177 energy(sigma->0) = -415.34324515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 53856
total energy-change (2. order) :-0.7775470E+01 (-0.7675405E+01)
number of electron 666.0000000 magnetization 70.0000000
augmentation part 666.0000000 magnetization 70.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319929.29171306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.66196034
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00405000
eigenvalues EBANDS = -1698.72148616
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.11772648 eV
energy without entropy = -423.12177647 energy(sigma->0) = -423.11907647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 54976
total energy-change (2. order) :-0.2827826E+00 (-0.2817171E+00)
number of electron 666.0000013 magnetization 66.4168594
augmentation part 187.3209404 magnetization 50.3363528
Broyden mixing:
rms(total) = 0.10057E+02 rms(broyden)= 0.10057E+02
rms(prec ) = 0.10149E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319929.29171306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.66196034
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00396757
eigenvalues EBANDS = -1699.00418634
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.40050908 eV
energy without entropy = -423.40447665 energy(sigma->0) = -423.40183160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 47298
total energy-change (2. order) : 0.4381104E+02 (-0.9530739E+01)
number of electron 666.0000013 magnetization 62.8192009
augmentation part 198.3698116 magnetization 47.3610904
Broyden mixing:
rms(total) = 0.69426E+01 rms(broyden)= 0.69423E+01
rms(prec ) = 0.73315E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0039
1.0039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319070.21247744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.11977776
PAW double counting = 51753.63999619 -50043.76453257
entropy T*S EENTRO = 0.00498825
eigenvalues EBANDS = -2421.94412090
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.58946583 eV
energy without entropy = -379.59445408 energy(sigma->0) = -379.59112858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 49459
total energy-change (2. order) :-0.1266588E+03 (-0.1583377E+02)
number of electron 666.0000013 magnetization 59.1926707
augmentation part 192.6890605 magnetization 46.6845435
Broyden mixing:
rms(total) = 0.94312E+01 rms(broyden)= 0.94310E+01
rms(prec ) = 0.11294E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8481
1.3882 0.3079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319855.61707088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 327.66808394
PAW double counting = 56058.50486585 -54386.05155974
entropy T*S EENTRO = 0.00080259
eigenvalues EBANDS = -1719.32029288
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -506.24826824 eV
energy without entropy = -506.24907083 energy(sigma->0) = -506.24853577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 48669
total energy-change (2. order) : 0.9505379E+02 (-0.6385931E+01)
number of electron 666.0000014 magnetization 57.1047098
augmentation part 199.2497237 magnetization 44.1702898
Broyden mixing:
rms(total) = 0.63403E+01 rms(broyden)= 0.63402E+01
rms(prec ) = 0.76831E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8149
1.7278 0.4287 0.2881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319483.04693888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.13164795
PAW double counting = 59482.93967237 -57847.23840387
entropy T*S EENTRO = 0.00138526
eigenvalues EBANDS = -1964.54874234
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.19447663 eV
energy without entropy = -411.19586189 energy(sigma->0) = -411.19493838
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 49951
total energy-change (2. order) : 0.1166300E+02 (-0.4929456E+01)
number of electron 666.0000013 magnetization 54.5559409
augmentation part 200.1530525 magnetization 44.0296722
Broyden mixing:
rms(total) = 0.57342E+01 rms(broyden)= 0.57340E+01
rms(prec ) = 0.81281E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8285
2.1477 0.6948 0.3063 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319196.77562228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.82568445
PAW double counting = 60851.04340250 -59226.31533814
entropy T*S EENTRO = 0.01190098
eigenvalues EBANDS = -2229.88841014
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.53147975 eV
energy without entropy = -399.54338073 energy(sigma->0) = -399.53544674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 50620
total energy-change (2. order) : 0.8206449E+01 (-0.3730986E+01)
number of electron 666.0000013 magnetization 52.2373203
augmentation part 200.3928662 magnetization 36.5938816
Broyden mixing:
rms(total) = 0.53220E+01 rms(broyden)= 0.53216E+01
rms(prec ) = 0.66506E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7518
2.3365 0.7457 0.2740 0.2740 0.1287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319325.28741075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21678651
PAW double counting = 61922.59748631 -60303.74000685
entropy T*S EENTRO = -0.00192103
eigenvalues EBANDS = -2087.67686798
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.32503092 eV
energy without entropy = -391.32310989 energy(sigma->0) = -391.32439057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 47122
total energy-change (2. order) : 0.3343542E+02 (-0.8445120E+00)
number of electron 666.0000013 magnetization 51.4308370
augmentation part 200.7781465 magnetization 36.9434439
Broyden mixing:
rms(total) = 0.21779E+01 rms(broyden)= 0.21778E+01
rms(prec ) = 0.23143E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7000
1.9582 0.7633 0.7633 0.2921 0.2921 0.1309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319324.72036334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.79312592
PAW double counting = 62691.64134724 -61078.40796186
entropy T*S EENTRO = -0.00248570
eigenvalues EBANDS = -2050.76017188
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.88960675 eV
energy without entropy = -357.88712105 energy(sigma->0) = -357.88877818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 49782
total energy-change (2. order) :-0.5444357E+01 (-0.8169744E+00)
number of electron 666.0000013 magnetization 50.0157486
augmentation part 200.2242294 magnetization 34.8003038
Broyden mixing:
rms(total) = 0.20903E+01 rms(broyden)= 0.20901E+01
rms(prec ) = 0.24819E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6890
2.0824 0.7445 0.7445 0.5688 0.2763 0.2763 0.1303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319312.38905724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.96870027
PAW double counting = 61637.68380864 -60012.98354130
entropy T*S EENTRO = -0.00405609
eigenvalues EBANDS = -2077.17672077
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.33396361 eV
energy without entropy = -363.32990752 energy(sigma->0) = -363.33261158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 48939
total energy-change (2. order) :-0.2442499E+01 (-0.2879228E+00)
number of electron 666.0000013 magnetization 48.4443900
augmentation part 200.1915702 magnetization 33.5346168
Broyden mixing:
rms(total) = 0.13662E+01 rms(broyden)= 0.13661E+01
rms(prec ) = 0.14635E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6665
2.0977 0.8134 0.8134 0.6714 0.2882 0.2882 0.1303 0.2297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319332.41457017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.45956726
PAW double counting = 61880.57921285 -60257.81510117
entropy T*S EENTRO = 0.00637600
eigenvalues EBANDS = -2054.15885000
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.77646235 eV
energy without entropy = -365.78283835 energy(sigma->0) = -365.77858768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 50038
total energy-change (2. order) :-0.3241644E+01 (-0.1505042E+00)
number of electron 666.0000013 magnetization 46.4735950
augmentation part 199.8942486 magnetization 31.6325642
Broyden mixing:
rms(total) = 0.13041E+01 rms(broyden)= 0.13041E+01
rms(prec ) = 0.14951E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6547
1.9321 0.9247 0.9247 0.5918 0.5918 0.2754 0.2754 0.1303 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319376.79245973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 327.24994956
PAW double counting = 61997.60341920 -60375.89918683
entropy T*S EENTRO = -0.00197001
eigenvalues EBANDS = -2009.74476137
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.01810629 eV
energy without entropy = -369.01613628 energy(sigma->0) = -369.01744962
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 51170
total energy-change (2. order) :-0.3504006E+01 (-0.1395864E+00)
number of electron 666.0000013 magnetization 44.0041804
augmentation part 199.5521197 magnetization 29.6043781
Broyden mixing:
rms(total) = 0.12012E+01 rms(broyden)= 0.12011E+01
rms(prec ) = 0.13807E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6853
1.6809 1.6809 0.8337 0.6978 0.6978 0.3695 0.2807 0.2807 0.1303 0.2009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319414.37966071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.35341986
PAW double counting = 61754.14885302 -60130.05516305
entropy T*S EENTRO = -0.00321968
eigenvalues EBANDS = -1976.15324477
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.52211245 eV
energy without entropy = -372.51889276 energy(sigma->0) = -372.52103922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 51969
total energy-change (2. order) :-0.3965706E+01 (-0.1356015E+00)
number of electron 666.0000013 magnetization 41.1445656
augmentation part 199.3951075 magnetization 27.2958750
Broyden mixing:
rms(total) = 0.84188E+00 rms(broyden)= 0.84184E+00
rms(prec ) = 0.91025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6988
1.8884 1.8884 0.8007 0.8007 0.5808 0.5808 0.2807 0.2807 0.1303 0.2622
0.1925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319422.21812073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 322.53013477
PAW double counting = 61524.44783712 -59898.14031102
entropy T*S EENTRO = 0.00160340
eigenvalues EBANDS = -1971.67586462
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.48781819 eV
energy without entropy = -376.48942159 energy(sigma->0) = -376.48835266
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 50924
total energy-change (2. order) :-0.3603461E+01 (-0.7460006E-01)
number of electron 666.0000013 magnetization 38.2304840
augmentation part 199.4663543 magnetization 24.9661062
Broyden mixing:
rms(total) = 0.63419E+00 rms(broyden)= 0.63417E+00
rms(prec ) = 0.65394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7174
2.0325 2.0325 0.8898 0.8898 0.6057 0.6057 0.4067 0.2804 0.2804 0.1303
0.2636 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319410.48140971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 319.80204664
PAW double counting = 61490.27880305 -59863.97180393
entropy T*S EENTRO = 0.00694288
eigenvalues EBANDS = -1984.29276125
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.09127944 eV
energy without entropy = -380.09822232 energy(sigma->0) = -380.09359374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 53530
total energy-change (2. order) :-0.2767257E+01 (-0.6859492E-01)
number of electron 666.0000013 magnetization 34.5781431
augmentation part 199.4900201 magnetization 22.1096375
Broyden mixing:
rms(total) = 0.57080E+00 rms(broyden)= 0.57079E+00
rms(prec ) = 0.58859E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7561
2.2046 2.2046 1.0384 1.0384 0.6577 0.6577 0.5546 0.2800 0.2800 0.3439
0.1303 0.2479 0.1913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319405.16949171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.84688796
PAW double counting = 61534.47201809 -59908.97326900
entropy T*S EENTRO = 0.00447371
eigenvalues EBANDS = -1989.60605823
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.85853630 eV
energy without entropy = -382.86301001 energy(sigma->0) = -382.86002754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 56826
total energy-change (2. order) :-0.3524423E+01 (-0.9811024E-01)
number of electron 666.0000013 magnetization 30.5262909
augmentation part 199.4643754 magnetization 19.1546892
Broyden mixing:
rms(total) = 0.61179E+00 rms(broyden)= 0.61178E+00
rms(prec ) = 0.66886E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7759
2.9048 1.8539 1.2214 1.2214 0.6461 0.6461 0.6034 0.3880 0.2800 0.2800
0.1303 0.2619 0.2349 0.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319402.59432235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.35187853
PAW double counting = 61587.26232464 -59962.67201057
entropy T*S EENTRO = 0.00105595
eigenvalues EBANDS = -1992.29878826
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.38295918 eV
energy without entropy = -386.38401513 energy(sigma->0) = -386.38331117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 58159
total energy-change (2. order) :-0.3220888E+01 (-0.1129137E+00)
number of electron 666.0000013 magnetization 25.3810248
augmentation part 199.4179053 magnetization 15.2220201
Broyden mixing:
rms(total) = 0.50958E+00 rms(broyden)= 0.50956E+00
rms(prec ) = 0.56408E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8294
3.7630 1.6559 1.4413 1.4413 0.6296 0.6296 0.6103 0.5166 0.4068 0.2805
0.2805 0.1303 0.2555 0.1912 0.2084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319396.33261340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.99944719
PAW double counting = 61607.45719430 -59983.47962705
entropy T*S EENTRO = 0.00179764
eigenvalues EBANDS = -1998.81694905
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.60384749 eV
energy without entropy = -389.60564513 energy(sigma->0) = -389.60444670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 60840
total energy-change (2. order) :-0.3629729E+01 (-0.1525732E+00)
number of electron 666.0000013 magnetization 19.3047403
augmentation part 199.4427916 magnetization 10.6577173
Broyden mixing:
rms(total) = 0.41487E+00 rms(broyden)= 0.41486E+00
rms(prec ) = 0.44823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0315
6.8029 1.8827 1.5109 1.5109 0.6522 0.6522 0.7560 0.5459 0.5459 0.2803
0.2803 0.1303 0.3061 0.2563 0.1910 0.2010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319376.24488916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.16692272
PAW double counting = 61586.44214314 -59962.84838332
entropy T*S EENTRO = 0.00258830
eigenvalues EBANDS = -2019.31886068
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.23357613 eV
energy without entropy = -393.23616443 energy(sigma->0) = -393.23443890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 62536
total energy-change (2. order) :-0.2272545E+01 (-0.1632277E+00)
number of electron 666.0000013 magnetization 15.9518583
augmentation part 199.5035991 magnetization 9.0478435
Broyden mixing:
rms(total) = 0.38094E+00 rms(broyden)= 0.38092E+00
rms(prec ) = 0.41752E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1289
8.9440 1.9987 1.5232 1.5232 0.6685 0.6685 0.7338 0.5760 0.5760 0.2803
0.2803 0.1303 0.3352 0.3126 0.2507 0.1911 0.1992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319348.65963209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.47965144
PAW double counting = 61486.05087938 -59862.10224909
entropy T*S EENTRO = 0.00219700
eigenvalues EBANDS = -2047.84387065
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.50612114 eV
energy without entropy = -395.50831813 energy(sigma->0) = -395.50685347
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 55727
total energy-change (2. order) :-0.1008695E+01 (-0.4520426E-01)
number of electron 666.0000013 magnetization 14.4278666
augmentation part 199.4931979 magnetization 8.4606287
Broyden mixing:
rms(total) = 0.32841E+00 rms(broyden)= 0.32841E+00
rms(prec ) = 0.37300E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1695
10.1316 2.0573 1.5605 1.5605 0.7074 0.7074 0.6782 0.6432 0.6432 0.4276
0.2803 0.2803 0.3475 0.1303 0.2586 0.2473 0.1913 0.1980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319333.39123873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.60357277
PAW double counting = 61417.42373831 -59792.95453633
entropy T*S EENTRO = 0.00070394
eigenvalues EBANDS = -2063.76395884
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.51481600 eV
energy without entropy = -396.51551994 energy(sigma->0) = -396.51505065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 51957
total energy-change (2. order) :-0.8163747E+00 (-0.1431116E-01)
number of electron 666.0000013 magnetization 12.0431872
augmentation part 199.4770326 magnetization 6.5228460
Broyden mixing:
rms(total) = 0.29103E+00 rms(broyden)= 0.29102E+00
rms(prec ) = 0.33402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2522
11.9530 2.1298 1.6358 1.6358 0.9052 0.9052 0.6413 0.6413 0.6376 0.4926
0.3887 0.2803 0.2803 0.1303 0.2926 0.2544 0.2025 0.1908 0.1952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319322.97138048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.77834034
PAW double counting = 61396.60662099 -59771.87032607
entropy T*S EENTRO = 0.00041004
eigenvalues EBANDS = -2074.44175842
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.33119072 eV
energy without entropy = -397.33160076 energy(sigma->0) = -397.33132740
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 55385
total energy-change (2. order) :-0.1242606E+01 (-0.2076517E-01)
number of electron 666.0000013 magnetization 10.5107935
augmentation part 199.4755014 magnetization 5.6527097
Broyden mixing:
rms(total) = 0.23378E+00 rms(broyden)= 0.23378E+00
rms(prec ) = 0.27563E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3157
13.6247 2.1501 1.6834 1.6834 1.0362 1.0362 0.6426 0.6426 0.6515 0.5142
0.5142 0.2803 0.2803 0.1303 0.3324 0.2876 0.2505 0.1995 0.1911 0.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319300.44138544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 305.38928197
PAW double counting = 61384.79977157 -59759.81031441
entropy T*S EENTRO = 0.00141440
eigenvalues EBANDS = -2097.07946805
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.57379708 eV
energy without entropy = -398.57521148 energy(sigma->0) = -398.57426855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 51605
total energy-change (2. order) :-0.5560860E+00 (-0.5377305E-02)
number of electron 666.0000013 magnetization 8.8503354
augmentation part 199.5089927 magnetization 4.4495260
Broyden mixing:
rms(total) = 0.19354E+00 rms(broyden)= 0.19354E+00
rms(prec ) = 0.23456E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3826
15.4076 2.1415 1.7398 1.7398 1.1793 1.1793 0.6535 0.6535 0.7345 0.5835
0.5835 0.2803 0.2803 0.3637 0.1303 0.3047 0.2592 0.2503 0.1985 0.1912
0.1810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319281.19627522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.61855679
PAW double counting = 61392.27418252 -59767.32986098
entropy T*S EENTRO = 0.00160997
eigenvalues EBANDS = -2116.06499905
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.12988309 eV
energy without entropy = -399.13149306 energy(sigma->0) = -399.13041975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 51315
total energy-change (2. order) :-0.3547119E+00 (-0.3340851E-02)
number of electron 666.0000013 magnetization 8.1235385
augmentation part 199.5594849 magnetization 4.2111585
Broyden mixing:
rms(total) = 0.15319E+00 rms(broyden)= 0.15319E+00
rms(prec ) = 0.19032E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4108
16.5042 1.9496 1.9496 1.7117 1.3205 1.3205 0.6568 0.6568 0.7165 0.7165
0.6606 0.4620 0.2803 0.2803 0.3518 0.1303 0.3000 0.2542 0.2457 0.1984
0.1911 0.1805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319256.19029256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.95661079
PAW double counting = 61415.08299175 -59790.37312404
entropy T*S EENTRO = 0.00187835
eigenvalues EBANDS = -2140.52956216
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.48459500 eV
energy without entropy = -399.48647335 energy(sigma->0) = -399.48522112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 50406
total energy-change (2. order) :-0.1437780E+00 (-0.1601487E-02)
number of electron 666.0000013 magnetization 7.6447240
augmentation part 199.5679503 magnetization 3.9320532
Broyden mixing:
rms(total) = 0.13932E+00 rms(broyden)= 0.13932E+00
rms(prec ) = 0.17251E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4198
17.2016 2.3056 2.3056 1.4567 1.4567 1.1723 0.8428 0.8428 0.6519 0.6519
0.6072 0.4999 0.3630 0.2803 0.2803 0.1303 0.3006 0.2652 0.2483 0.2238
0.1981 0.1912 0.1806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319243.70610637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.67542633
PAW double counting = 61435.43677593 -59810.87874041
entropy T*S EENTRO = 0.00158453
eigenvalues EBANDS = -2152.72421592
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.62837303 eV
energy without entropy = -399.62995756 energy(sigma->0) = -399.62890121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 51088
total energy-change (2. order) :-0.8955283E-01 (-0.9598671E-03)
number of electron 666.0000013 magnetization 7.3625626
augmentation part 199.5666311 magnetization 3.7653907
Broyden mixing:
rms(total) = 0.10664E+00 rms(broyden)= 0.10664E+00
rms(prec ) = 0.13513E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4220
17.6973 2.4835 2.4835 1.5070 1.5070 1.1361 0.9157 0.9157 0.6485 0.6485
0.6023 0.4949 0.4949 0.2803 0.2803 0.3483 0.1303 0.3030 0.2529 0.2485
0.1984 0.1912 0.1813 0.1781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319234.36125970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.49421043
PAW double counting = 61450.58169565 -59826.12431332
entropy T*S EENTRO = 0.00140331
eigenvalues EBANDS = -2161.87656510
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.71792586 eV
energy without entropy = -399.71932917 energy(sigma->0) = -399.71839363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 51224
total energy-change (2. order) :-0.4107632E-01 (-0.6080050E-03)
number of electron 666.0000013 magnetization 7.1288000
augmentation part 199.5651985 magnetization 3.5961680
Broyden mixing:
rms(total) = 0.79494E-01 rms(broyden)= 0.79493E-01
rms(prec ) = 0.10190E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4380
18.1762 2.6514 2.6514 1.5404 1.5404 1.2621 1.0459 1.0459 0.6512 0.6512
0.6671 0.5809 0.5809 0.2803 0.2803 0.3607 0.1303 0.3206 0.2937 0.2539
0.2460 0.1984 0.1912 0.1808 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319227.36046980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.39858866
PAW double counting = 61457.08824528 -59832.67537445
entropy T*S EENTRO = 0.00119831
eigenvalues EBANDS = -2168.77809305
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.75900218 eV
energy without entropy = -399.76020049 energy(sigma->0) = -399.75940162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 51966
total energy-change (2. order) :-0.7956341E-01 (-0.4617253E-03)
number of electron 666.0000013 magnetization 6.9817441
augmentation part 199.5715026 magnetization 3.4985144
Broyden mixing:
rms(total) = 0.57778E-01 rms(broyden)= 0.57777E-01
rms(prec ) = 0.72421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4339
18.3944 2.8549 2.6870 1.7622 1.3762 1.3762 1.1185 1.1185 0.6524 0.6524
0.7388 0.6080 0.6080 0.4535 0.2803 0.2803 0.3580 0.1303 0.2974 0.2974
0.2529 0.2461 0.1984 0.1912 0.1808 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319218.52503364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.28064503
PAW double counting = 61455.17987708 -59830.77539961
entropy T*S EENTRO = 0.00093123
eigenvalues EBANDS = -2177.56648856
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.83856559 eV
energy without entropy = -399.83949682 energy(sigma->0) = -399.83887600
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 52900
total energy-change (2. order) :-0.9346083E-01 (-0.3696734E-03)
number of electron 666.0000013 magnetization 6.9200789
augmentation part 199.5795664 magnetization 3.4602580
Broyden mixing:
rms(total) = 0.39265E-01 rms(broyden)= 0.39264E-01
rms(prec ) = 0.45256E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4199
18.4585 3.1899 2.6459 2.0089 1.4202 1.4202 1.0501 1.0501 0.6519 0.6519
0.8058 0.7100 0.5675 0.5331 0.2803 0.2803 0.3651 0.1303 0.3125 0.3114
0.2557 0.2557 0.2448 0.1984 0.1912 0.1808 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319211.11198104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.16108172
PAW double counting = 61453.23203106 -59828.82053168
entropy T*S EENTRO = 0.00068249
eigenvalues EBANDS = -2184.96021184
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.93202642 eV
energy without entropy = -399.93270891 energy(sigma->0) = -399.93225391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 51930
total energy-change (2. order) :-0.5610062E-01 (-0.2148017E-03)
number of electron 666.0000013 magnetization 6.9065868
augmentation part 199.5811773 magnetization 3.4444765
Broyden mixing:
rms(total) = 0.29257E-01 rms(broyden)= 0.29256E-01
rms(prec ) = 0.31361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3945
18.4472 3.2796 2.7939 2.0010 1.4554 1.4554 1.0208 1.0208 0.8168 0.8168
0.6513 0.6513 0.5499 0.5499 0.4285 0.2803 0.2803 0.3495 0.1303 0.3146
0.2883 0.2544 0.2458 0.2255 0.1984 0.1912 0.1808 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319206.22398840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.09196678
PAW double counting = 61454.24291344 -59829.82207695
entropy T*S EENTRO = 0.00052685
eigenvalues EBANDS = -2189.84437164
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.98812704 eV
energy without entropy = -399.98865388 energy(sigma->0) = -399.98830265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 51566
total energy-change (2. order) :-0.3730462E-01 (-0.1117358E-03)
number of electron 666.0000013 magnetization 6.9148168
augmentation part 199.5806327 magnetization 3.4384348
Broyden mixing:
rms(total) = 0.26821E-01 rms(broyden)= 0.26820E-01
rms(prec ) = 0.29879E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3787
18.3984 3.3812 2.9907 1.9294 1.5054 1.5054 1.0215 1.0215 0.9394 0.9394
0.6509 0.6509 0.5797 0.5797 0.5356 0.2803 0.2803 0.3576 0.1303 0.3277
0.2989 0.2657 0.2518 0.2459 0.1984 0.1912 0.1809 0.1684 0.1748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319203.46842072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.04972754
PAW double counting = 61456.66697468 -59832.24572503
entropy T*S EENTRO = 0.00052444
eigenvalues EBANDS = -2192.59541544
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.02543166 eV
energy without entropy = -400.02595610 energy(sigma->0) = -400.02560647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 53467
total energy-change (2. order) :-0.3596976E-01 (-0.9319610E-04)
number of electron 666.0000013 magnetization 6.9165287
augmentation part 199.5800133 magnetization 3.4253495
Broyden mixing:
rms(total) = 0.22212E-01 rms(broyden)= 0.22212E-01
rms(prec ) = 0.26682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3770
18.3738 3.6753 3.0168 1.7893 1.6225 1.6225 1.1166 1.1166 1.0754 1.0754
0.6513 0.6513 0.6603 0.5684 0.5684 0.4150 0.2803 0.2803 0.3576 0.1303
0.3103 0.2972 0.2545 0.2499 0.2455 0.1984 0.1912 0.1808 0.1684 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319200.71779596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.01065736
PAW double counting = 61459.89327240 -59835.47232116
entropy T*S EENTRO = 0.00050366
eigenvalues EBANDS = -2195.34262059
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.06140141 eV
energy without entropy = -400.06190507 energy(sigma->0) = -400.06156930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 55678
total energy-change (2. order) :-0.5739603E-01 (-0.1029064E-03)
number of electron 666.0000013 magnetization 6.8655566
augmentation part 199.5800936 magnetization 3.3542780
Broyden mixing:
rms(total) = 0.19148E-01 rms(broyden)= 0.19147E-01
rms(prec ) = 0.22227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3739
18.4345 3.8824 2.9043 2.0564 1.8921 1.3696 1.3696 1.2009 1.0289 1.0289
0.6514 0.6514 0.7470 0.5891 0.5891 0.5153 0.2803 0.2803 0.3727 0.3624
0.1303 0.3020 0.3020 0.2537 0.2491 0.2443 0.1984 0.1912 0.1808 0.1683
0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319196.42315181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.94650366
PAW double counting = 61462.05136801 -59837.60590579
entropy T*S EENTRO = 0.00062423
eigenvalues EBANDS = -2199.65513862
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.11879745 eV
energy without entropy = -400.11942167 energy(sigma->0) = -400.11900552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 54919
total energy-change (2. order) :-0.4173527E-01 (-0.7370028E-04)
number of electron 666.0000013 magnetization 6.8013579
augmentation part 199.5827398 magnetization 3.2958437
Broyden mixing:
rms(total) = 0.16568E-01 rms(broyden)= 0.16568E-01
rms(prec ) = 0.18492E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3625
18.4771 3.9746 2.7788 2.6409 1.7587 1.4014 1.4014 1.2547 0.9897 0.9897
0.8301 0.6512 0.6512 0.5871 0.5871 0.5534 0.4409 0.2803 0.2803 0.3663
0.1303 0.3228 0.3125 0.2909 0.2542 0.2482 0.2441 0.1984 0.1912 0.1808
0.1683 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319193.10480711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.89739016
PAW double counting = 61460.23118787 -59835.74913213
entropy T*S EENTRO = 0.00068271
eigenvalues EBANDS = -2203.00275709
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.16053272 eV
energy without entropy = -400.16121543 energy(sigma->0) = -400.16076029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 55370
total energy-change (2. order) :-0.3436116E-01 (-0.6746247E-04)
number of electron 666.0000013 magnetization 6.7530624
augmentation part 199.5841672 magnetization 3.2597899
Broyden mixing:
rms(total) = 0.15414E-01 rms(broyden)= 0.15414E-01
rms(prec ) = 0.17478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3546
18.4954 4.2147 2.8029 2.8029 1.4236 1.4236 1.6005 1.4693 0.9560 0.9560
0.9006 0.6511 0.6511 0.6581 0.6581 0.5540 0.5540 0.2803 0.2803 0.3849
0.3546 0.1303 0.3101 0.2963 0.2566 0.2474 0.2474 0.2378 0.1984 0.1912
0.1808 0.1683 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319190.61154752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.85752956
PAW double counting = 61458.23844753 -59833.72436337
entropy T*S EENTRO = 0.00070972
eigenvalues EBANDS = -2205.52257269
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.19489388 eV
energy without entropy = -400.19560361 energy(sigma->0) = -400.19513046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 55837
total energy-change (2. order) :-0.2793608E-01 (-0.5265146E-04)
number of electron 666.0000013 magnetization 6.6686705
augmentation part 199.5842177 magnetization 3.1876898
Broyden mixing:
rms(total) = 0.14756E-01 rms(broyden)= 0.14756E-01
rms(prec ) = 0.16924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3886
18.5308 5.2955 2.9069 2.9069 1.8030 1.8030 1.4154 1.4154 1.0205 1.0205
0.9361 0.8331 0.6513 0.6513 0.6908 0.5613 0.5613 0.4123 0.2803 0.2803
0.3603 0.1303 0.3229 0.3037 0.2931 0.2534 0.2484 0.2444 0.1984 0.1912
0.1808 0.1683 0.1643 0.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319188.94150838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.82733371
PAW double counting = 61457.32425979 -59832.79109111
entropy T*S EENTRO = 0.00068938
eigenvalues EBANDS = -2207.20941623
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.22282996 eV
energy without entropy = -400.22351934 energy(sigma->0) = -400.22305975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 62031
total energy-change (2. order) :-0.5072614E-01 (-0.1405218E-03)
number of electron 666.0000013 magnetization 6.5932763
augmentation part 199.5826531 magnetization 3.1316366
Broyden mixing:
rms(total) = 0.11193E-01 rms(broyden)= 0.11192E-01
rms(prec ) = 0.12443E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4223
18.5889 6.8621 3.0082 3.0082 1.8630 1.8630 1.4655 1.4655 1.0583 1.0583
0.9190 0.9190 0.6513 0.6513 0.6839 0.5619 0.5619 0.4651 0.2803 0.2803
0.3799 0.3556 0.1303 0.3067 0.2985 0.2781 0.2537 0.2484 0.2440 0.1984
0.1912 0.1808 0.1642 0.1683 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319186.57650617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.77420270
PAW double counting = 61456.69974337 -59832.14346159
entropy T*S EENTRO = 0.00070987
eigenvalues EBANDS = -2209.59514716
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.27355610 eV
energy without entropy = -400.27426597 energy(sigma->0) = -400.27379272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 59876
total energy-change (2. order) :-0.4035825E-01 (-0.9335123E-04)
number of electron 666.0000013 magnetization 6.5078704
augmentation part 199.5821973 magnetization 3.0684892
Broyden mixing:
rms(total) = 0.71832E-02 rms(broyden)= 0.71829E-02
rms(prec ) = 0.78725E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4580
18.7299 8.3514 3.1015 3.1015 2.2185 1.6428 1.6428 1.3134 1.1363 1.1363
0.9303 0.9303 0.6513 0.6513 0.6897 0.6082 0.5851 0.5851 0.4188 0.2803
0.2803 0.1303 0.3582 0.3395 0.3010 0.3010 0.2608 0.2534 0.2473 0.2438
0.1984 0.1912 0.1808 0.1683 0.1642 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319184.93877663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.73014312
PAW double counting = 61457.15814917 -59832.59971921
entropy T*S EENTRO = 0.00068509
eigenvalues EBANDS = -2211.23129876
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.31391435 eV
energy without entropy = -400.31459944 energy(sigma->0) = -400.31414271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 57131
total energy-change (2. order) :-0.2304353E-01 (-0.5783455E-04)
number of electron 666.0000013 magnetization 6.4604551
augmentation part 199.5842006 magnetization 3.0481230
Broyden mixing:
rms(total) = 0.57937E-02 rms(broyden)= 0.57935E-02
rms(prec ) = 0.69764E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4661
18.8430 9.0815 3.1375 3.1375 2.3552 1.7208 1.7208 1.1961 1.1961 1.2050
0.9208 0.9208 0.6513 0.6513 0.7328 0.6865 0.5780 0.5780 0.4800 0.2803
0.2803 0.3966 0.3634 0.1303 0.3270 0.3070 0.2957 0.2579 0.2525 0.2476
0.2436 0.1984 0.1912 0.1808 0.1683 0.1642 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319183.76091702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.69964215
PAW double counting = 61458.33454548 -59833.79649049
entropy T*S EENTRO = 0.00060251
eigenvalues EBANDS = -2212.38124339
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.33695788 eV
energy without entropy = -400.33756039 energy(sigma->0) = -400.33715872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 49407
total energy-change (2. order) :-0.8876197E-02 (-0.1930506E-04)
number of electron 666.0000013 magnetization 6.4353199
augmentation part 199.5850803 magnetization 3.0389191
Broyden mixing:
rms(total) = 0.45118E-02 rms(broyden)= 0.45116E-02
rms(prec ) = 0.58041E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4804
18.9710 9.7988 3.2102 3.2102 2.4170 1.7789 1.7789 1.2592 1.2592 1.1446
0.9592 0.9592 0.9481 0.6513 0.6513 0.6709 0.6233 0.5782 0.5782 0.4250
0.2803 0.2803 0.1303 0.3676 0.3510 0.3135 0.2999 0.2937 0.2553 0.2524
0.2472 0.2434 0.1984 0.1912 0.1808 0.1683 0.1642 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319183.41172923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.68730561
PAW double counting = 61458.99451403 -59834.47238448
entropy T*S EENTRO = 0.00055378
eigenvalues EBANDS = -2212.71099668
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.34583408 eV
energy without entropy = -400.34638787 energy(sigma->0) = -400.34601868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 46845
total energy-change (2. order) :-0.5335247E-02 (-0.1293821E-04)
number of electron 666.0000013 magnetization 6.4288934
augmentation part 199.5845275 magnetization 3.0411913
Broyden mixing:
rms(total) = 0.32294E-02 rms(broyden)= 0.32292E-02
rms(prec ) = 0.41208E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4831
19.0598 10.3363 3.3086 3.3086 2.2886 1.8611 1.4912 1.3338 1.3338 1.2440
1.2440 0.9878 0.9878 0.6513 0.6513 0.6687 0.6687 0.5699 0.5699 0.5184
0.4069 0.2803 0.2803 0.1303 0.3601 0.3414 0.3029 0.3009 0.2884 0.2545
0.2512 0.2467 0.2435 0.1984 0.1912 0.1808 0.1683 0.1642 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319183.62343413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.68220352
PAW double counting = 61459.01879012 -59834.50594212
entropy T*S EENTRO = 0.00050943
eigenvalues EBANDS = -2212.49019903
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.35116933 eV
energy without entropy = -400.35167876 energy(sigma->0) = -400.35133914
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 42302
total energy-change (2. order) :-0.2295689E-02 (-0.5392772E-05)
number of electron 666.0000013 magnetization 6.4347127
augmentation part 199.5838305 magnetization 3.0486689
Broyden mixing:
rms(total) = 0.21640E-02 rms(broyden)= 0.21638E-02
rms(prec ) = 0.26857E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4966
19.1109 10.8271 3.3707 3.3707 2.4307 2.4307 1.6212 1.6212 1.1978 1.1978
1.1876 0.9623 0.9623 0.6513 0.6513 0.7053 0.7053 0.6385 0.5700 0.5700
0.4215 0.2803 0.2803 0.3684 0.3572 0.1303 0.3191 0.3012 0.2983 0.2613
0.2533 0.2498 0.2466 0.2433 0.1984 0.1912 0.1808 0.1683 0.1642 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319183.91802313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.68137134
PAW double counting = 61458.72323739 -59834.21265411
entropy T*S EENTRO = 0.00048972
eigenvalues EBANDS = -2212.19478911
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.35346502 eV
energy without entropy = -400.35395473 energy(sigma->0) = -400.35362826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 41825
total energy-change (2. order) :-0.1792316E-02 (-0.5386814E-05)
number of electron 666.0000013 magnetization 6.4421815
augmentation part 199.5832514 magnetization 3.0537530
Broyden mixing:
rms(total) = 0.15754E-02 rms(broyden)= 0.15752E-02
rms(prec ) = 0.18621E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4903
19.1039 11.0222 3.2568 3.2568 2.6907 2.6907 1.6800 1.6800 1.2229 1.2229
1.1663 0.9491 0.9491 0.6513 0.6513 0.7397 0.7397 0.7050 0.5724 0.5724
0.5184 0.4184 0.2803 0.2803 0.1303 0.3649 0.3524 0.3178 0.3026 0.2962
0.1912 0.1984 0.2579 0.2533 0.2482 0.2428 0.2445 0.1808 0.1683 0.1642
0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319184.32738223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.68242333
PAW double counting = 61458.14671165 -59833.63524116
entropy T*S EENTRO = 0.00048669
eigenvalues EBANDS = -2211.78915849
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.35525733 eV
energy without entropy = -400.35574402 energy(sigma->0) = -400.35541956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 34281
total energy-change (2. order) :-0.4589012E-03 (-0.1531962E-05)
number of electron 666.0000013 magnetization 6.4521776
augmentation part 199.5832717 magnetization 3.0611234
Broyden mixing:
rms(total) = 0.13013E-02 rms(broyden)= 0.13011E-02
rms(prec ) = 0.15468E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4870
19.0831 11.1749 3.5651 3.1137 3.1137 2.5149 1.7318 1.7318 1.2551 1.2551
1.0999 0.9567 0.9567 0.8413 0.8413 0.6513 0.6513 0.7797 0.5902 0.5902
0.5455 0.4245 0.2803 0.2803 0.1303 0.3784 0.3606 0.3349 0.3115 0.2978
0.2978 0.1912 0.1984 0.2573 0.2530 0.2478 0.2441 0.2418 0.1808 0.1683
0.1642 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319184.57125625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.68345013
PAW double counting = 61457.93045058 -59833.41977118
entropy T*S EENTRO = 0.00049287
eigenvalues EBANDS = -2211.54598526
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.35571623 eV
energy without entropy = -400.35620910 energy(sigma->0) = -400.35588052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 33679
total energy-change (2. order) :-0.3814803E-03 (-0.1495829E-05)
number of electron 666.0000013 magnetization 6.4573814
augmentation part 199.5834038 magnetization 3.0631031
Broyden mixing:
rms(total) = 0.86617E-03 rms(broyden)= 0.86583E-03
rms(prec ) = 0.10604E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4873
19.0673 11.3097 3.8503 3.1943 3.1943 2.3822 1.7459 1.7459 1.2822 1.2822
1.0576 1.0576 0.9991 0.9991 1.0109 0.6513 0.6513 0.7278 0.6239 0.6239
0.5648 0.5648 0.4209 0.2803 0.2803 0.1303 0.3679 0.3563 0.3253 0.3035
0.2992 0.2922 0.1912 0.1984 0.2568 0.2530 0.2478 0.2439 0.2417 0.1808
0.1683 0.1642 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319184.83371123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.68432038
PAW double counting = 61457.88330751 -59833.37501268
entropy T*S EENTRO = 0.00049982
eigenvalues EBANDS = -2211.28240439
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.35609771 eV
energy without entropy = -400.35659754 energy(sigma->0) = -400.35626432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 28081
total energy-change (2. order) :-0.1815283E-03 (-0.6639564E-06)
number of electron 666.0000013 magnetization 6.4607282
augmentation part 199.5834492 magnetization 3.0649521
Broyden mixing:
rms(total) = 0.63256E-03 rms(broyden)= 0.63211E-03
rms(prec ) = 0.74018E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4812
19.0587 11.4079 3.9915 3.2347 3.2347 2.3574 1.9681 1.5965 1.5965 1.2001
1.2001 1.0936 1.0936 0.9780 0.9780 0.6513 0.6513 0.7045 0.7045 0.5881
0.5881 0.5645 0.4239 0.2803 0.2803 0.1303 0.3843 0.3571 0.3571 0.3197
0.3024 0.2990 0.2860 0.1912 0.1984 0.2566 0.2528 0.2479 0.2438 0.2416
0.1808 0.1683 0.1642 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319184.97915309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.68447230
PAW double counting = 61457.99417474 -59833.48836316
entropy T*S EENTRO = 0.00050381
eigenvalues EBANDS = -2211.13481672
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.35627924 eV
energy without entropy = -400.35678305 energy(sigma->0) = -400.35644718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 26305
total energy-change (2. order) :-0.1416080E-03 (-0.3855940E-06)
number of electron 666.0000013 magnetization 6.4624541
augmentation part 199.5834492 magnetization 3.0658177
Broyden mixing:
rms(total) = 0.42059E-03 rms(broyden)= 0.41993E-03
rms(prec ) = 0.46154E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5059
18.9884 11.4656 4.2005 2.5531 2.5531 2.1965 2.1965 1.9058 1.3877 1.3877
0.7494 0.7494 0.7695 0.7695 0.6571 0.6571 0.5743 0.5211 0.4180 0.3966
0.3966 0.3755 0.3542 0.3317 0.1642 0.1663 0.1683 0.1793 0.1808 0.1949
0.1985 0.3109 0.3018 0.2962 0.2762 0.2582 0.2480 0.2414 0.2438 0.2538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319185.07594123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.68441348
PAW double counting = 61458.04613141 -59833.54148602
entropy T*S EENTRO = 0.00050635
eigenvalues EBANDS = -2211.03694771
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.35642085 eV
energy without entropy = -400.35692720 energy(sigma->0) = -400.35658963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 21652
total energy-change (2. order) :-0.1334540E-03 (-0.1697993E-06)
number of electron 666.0000013 magnetization 6.4644089
augmentation part 199.5834512 magnetization 3.0673444
Broyden mixing:
rms(total) = 0.37913E-03 rms(broyden)= 0.37841E-03
rms(prec ) = 0.41271E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4998
18.9880 11.5355 4.4178 2.7319 2.3441 2.3441 2.3349 1.8182 1.4713 1.4713
1.0030 0.7615 0.7615 0.7547 0.6628 0.6628 0.5959 0.5211 0.4039 0.4039
0.4175 0.3868 0.3550 0.3550 0.1642 0.1663 0.1683 0.1790 0.1808 0.1950
0.1985 0.3241 0.3079 0.2967 0.2967 0.2673 0.2580 0.2414 0.2438 0.2481
0.2539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319185.12075667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.68435263
PAW double counting = 61458.00662556 -59833.50160542
entropy T*S EENTRO = 0.00050789
eigenvalues EBANDS = -2210.99258117
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.35655431 eV
energy without entropy = -400.35706220 energy(sigma->0) = -400.35672360
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 21383
total energy-change (2. order) :-0.2299118E-03 (-0.1750233E-06)
number of electron 666.0000013 magnetization 6.4658627
augmentation part 199.5834614 magnetization 3.0684846
Broyden mixing:
rms(total) = 0.24133E-03 rms(broyden)= 0.24021E-03
rms(prec ) = 0.25869E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5155
18.9831 11.5888 4.9565 2.7708 2.4970 2.4970 2.2720 1.9194 1.9194 1.2756
1.2756 0.8204 0.7725 0.7725 0.6679 0.6679 0.6002 0.6002 0.4810 0.4810
0.4208 0.3822 0.3603 0.3603 0.3442 0.1642 0.1663 0.1683 0.1790 0.1808
0.1948 0.1985 0.3214 0.3014 0.2998 0.2913 0.2591 0.2413 0.2438 0.2480
0.2552 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319185.18319669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.68428801
PAW double counting = 61457.91468202 -59833.40884001
entropy T*S EENTRO = 0.00051054
eigenvalues EBANDS = -2210.93113096
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.35678422 eV
energy without entropy = -400.35729476 energy(sigma->0) = -400.35695440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 19483
total energy-change (2. order) :-0.2351638E-03 (-0.1512928E-06)
number of electron 666.0000013 magnetization 6.4661274
augmentation part 199.5834621 magnetization 3.0687109
Broyden mixing:
rms(total) = 0.20795E-03 rms(broyden)= 0.20666E-03
rms(prec ) = 0.22164E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5124
18.9825 11.6105 5.4175 2.7752 2.7752 2.3350 2.3103 1.9813 1.9813 1.3232
1.3232 0.8610 0.7859 0.7859 0.6824 0.6824 0.5997 0.5997 0.4825 0.4825
0.4498 0.4231 0.3678 0.3678 0.3433 0.3433 0.1642 0.1663 0.1683 0.1793
0.1808 0.1945 0.1985 0.3186 0.3048 0.2974 0.2909 0.2589 0.2413 0.2438
0.2477 0.2514 0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319185.24549755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.68426473
PAW double counting = 61457.84774378 -59833.34140695
entropy T*S EENTRO = 0.00051238
eigenvalues EBANDS = -2210.86953866
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.35701938 eV
energy without entropy = -400.35753176 energy(sigma->0) = -400.35719017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16794
total energy-change (2. order) :-0.1181776E-03 (-0.8848976E-07)
number of electron 666.0000013 magnetization 6.4656835
augmentation part 199.5834549 magnetization 3.0684631
Broyden mixing:
rms(total) = 0.14873E-03 rms(broyden)= 0.14692E-03
rms(prec ) = 0.16064E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5221
18.9831 11.6365 6.0314 3.0991 2.5386 2.5386 2.1917 2.0235 2.0235 1.4347
1.4347 1.0066 0.7919 0.7919 0.7399 0.7399 0.6144 0.6144 0.5829 0.4914
0.4914 0.4225 0.3800 0.3700 0.3553 0.3553 0.1642 0.1683 0.1663 0.1792
0.1808 0.1944 0.1984 0.3310 0.3168 0.3012 0.2990 0.2903 0.2591 0.2413
0.2438 0.2479 0.2515 0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319185.27830819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.68422949
PAW double counting = 61457.83408100 -59833.32773054
entropy T*S EENTRO = 0.00051155
eigenvalues EBANDS = -2210.83682375
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.35713756 eV
energy without entropy = -400.35764911 energy(sigma->0) = -400.35730807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15772
total energy-change (2. order) :-0.6872939E-04 (-0.6301459E-07)
number of electron 666.0000013 magnetization 6.4648512
augmentation part 199.5834419 magnetization 3.0680316
Broyden mixing:
rms(total) = 0.13796E-03 rms(broyden)= 0.13601E-03
rms(prec ) = 0.15245E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4644
15.4339 11.3425 6.1362 3.4965 2.3425 2.0029 2.0029 1.9066 1.0945 1.0945
1.0834 0.7964 0.7964 0.7561 0.6325 0.5939 0.4925 0.4925 0.5021 0.4100
0.3799 0.3623 0.3543 0.1642 0.1664 0.1682 0.1808 0.1960 0.1971 0.3242
0.3111 0.3001 0.2989 0.2851 0.2336 0.2574 0.2513 0.2501 0.2442 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319185.29097227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.68414052
PAW double counting = 61457.85332757 -59833.34714021
entropy T*S EENTRO = 0.00051038
eigenvalues EBANDS = -2210.82397515
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.35720629 eV
energy without entropy = -400.35771667 energy(sigma->0) = -400.35737641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13414
total energy-change (2. order) :-0.2616002E-04 (-0.3196687E-07)
number of electron 666.0000013 magnetization 6.4647902
augmentation part 199.5834381 magnetization 3.0683853
Broyden mixing:
rms(total) = 0.98910E-04 rms(broyden)= 0.96176E-04
rms(prec ) = 0.10275E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4822
15.4889 11.3676 6.9086 3.6362 2.5425 2.0918 2.0057 2.0057 1.1947 1.1947
0.9460 0.9460 0.9233 0.7632 0.6291 0.6213 0.5769 0.4947 0.4947 0.4135
0.3980 0.3707 0.3640 0.3435 0.1642 0.1664 0.1682 0.1808 0.1953 0.1971
0.3211 0.3086 0.3008 0.2915 0.2763 0.2344 0.2574 0.2516 0.2499 0.2442
0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319185.28156866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.68400859
PAW double counting = 61457.86754145 -59833.36131620
entropy T*S EENTRO = 0.00050830
eigenvalues EBANDS = -2210.83330881
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.35723245 eV
energy without entropy = -400.35774075 energy(sigma->0) = -400.35740188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14358
total energy-change (2. order) :-0.4484953E-04 (-0.3810361E-07)
number of electron 666.0000013 magnetization 6.4649561
augmentation part 199.5834238 magnetization 3.0687320
Broyden mixing:
rms(total) = 0.81869E-04 rms(broyden)= 0.78547E-04
rms(prec ) = 0.84755E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4911
15.5000 11.3905 7.6342 3.6788 2.6590 2.2051 2.0382 2.0382 1.3555 1.1754
1.1754 0.8011 0.8011 0.8157 0.7629 0.6191 0.5885 0.5885 0.4755 0.4462
0.4095 0.3832 0.3652 0.1642 0.1664 0.1682 0.1808 0.1925 0.1983 0.3577
0.3320 0.3088 0.3136 0.2990 0.2915 0.2701 0.2320 0.2575 0.2516 0.2498
0.2442 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319185.29093754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.68400716
PAW double counting = 61457.88957274 -59833.38351027
entropy T*S EENTRO = 0.00050701
eigenvalues EBANDS = -2210.82381927
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.35727730 eV
energy without entropy = -400.35778431 energy(sigma->0) = -400.35744630
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13132
total energy-change (2. order) :-0.2166742E-04 (-0.2646058E-07)
number of electron 666.0000013 magnetization 6.4651493
augmentation part 199.5834184 magnetization 3.0689515
Broyden mixing:
rms(total) = 0.63833E-04 rms(broyden)= 0.59514E-04
rms(prec ) = 0.65188E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4973
15.4960 11.3874 8.2532 3.7032 2.8137 2.2861 2.0112 2.0112 1.6302 1.1423
1.1423 0.9065 0.9065 0.8215 0.7633 0.6305 0.6305 0.6283 0.5168 0.4524
0.4105 0.4047 0.3705 0.3651 0.1642 0.1664 0.1682 0.1808 0.1947 0.1978
0.3460 0.3272 0.3156 0.3087 0.3000 0.2907 0.2316 0.2658 0.2413 0.2442
0.2495 0.2518 0.2573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319185.29283794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.68401497
PAW double counting = 61457.90042242 -59833.39443438
entropy T*S EENTRO = 0.00050657
eigenvalues EBANDS = -2210.82187348
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.35729896 eV
energy without entropy = -400.35780553 energy(sigma->0) = -400.35746782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13182
total energy-change (2. order) :-0.1554364E-04 (-0.2572078E-07)
number of electron 666.0000013 magnetization 6.4651918
augmentation part 199.5834186 magnetization 3.0690016
Broyden mixing:
rms(total) = 0.55904E-04 rms(broyden)= 0.50918E-04
rms(prec ) = 0.56621E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5079
15.6167 11.4019 8.8047 3.8093 3.0174 2.2918 2.0978 1.8676 1.8676 1.1913
1.1913 1.1159 0.8417 0.8417 0.7682 0.7279 0.6233 0.6097 0.5814 0.4495
0.4236 0.4040 0.3715 0.3715 0.3696 0.3486 0.1642 0.1664 0.1682 0.1808
0.1967 0.1967 0.3257 0.3086 0.3054 0.2902 0.2318 0.2656 0.2413 0.2442
0.2495 0.2518 0.2573 0.2984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319185.28958764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.68401635
PAW double counting = 61457.90106011 -59833.39508774
entropy T*S EENTRO = 0.00050632
eigenvalues EBANDS = -2210.82512480
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.35731451 eV
energy without entropy = -400.35782083 energy(sigma->0) = -400.35748328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12298
total energy-change (2. order) :-0.1063159E-04 (-0.1695436E-07)
number of electron 666.0000013 magnetization 6.4651360
augmentation part 199.5834218 magnetization 3.0690060
Broyden mixing:
rms(total) = 0.43744E-04 rms(broyden)= 0.37161E-04
rms(prec ) = 0.41676E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3971
12.0810 9.4005 7.5395 3.8651 2.6491 2.2732 1.9523 1.5371 1.5371 1.1875
1.0014 0.9022 0.7799 0.6493 0.6292 0.6292 0.5661 0.5661 0.4195 0.4067
0.4000 0.1642 0.1663 0.1683 0.1807 0.3694 0.3469 0.2150 0.3226 0.3141
0.3048 0.2987 0.2908 0.2761 0.2363 0.2412 0.2463 0.2627 0.2506 0.2574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319185.28221821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.68399240
PAW double counting = 61457.89641673 -59833.39041203
entropy T*S EENTRO = 0.00050605
eigenvalues EBANDS = -2210.83251296
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.35732514 eV
energy without entropy = -400.35783119 energy(sigma->0) = -400.35749382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11058
total energy-change (2. order) :-0.5581162E-05 (-0.9973467E-08)
number of electron 666.0000013 magnetization 6.4651360
augmentation part 199.5834218 magnetization 3.0690060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 269321.95649833
-Hartree energ DENC = -319185.27220202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.68393365
PAW double counting = 61457.89454891 -59833.38847546
entropy T*S EENTRO = 0.00050567
eigenvalues EBANDS = -2210.84254436
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.35733072 eV
energy without entropy = -400.35783639 energy(sigma->0) = -400.35749928
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.5352 2 -73.5326 3 -73.5287 4 -73.5338 5 -73.5247
6 -73.5307 7 -73.5328 8 -73.5135 9 -73.5416 10 -73.5405
11 -73.5426 12 -73.5311 13 -73.5369 14 -73.5348 15 -73.5340
16 -73.5302 17 -74.0426 18 -73.9801 19 -74.0281 20 -74.0420
21 -74.0391 22 -74.0336 23 -73.9772 24 -74.0390 25 -74.0471
26 -74.0326 27 -73.9881 28 -74.0419 29 -74.0274 30 -74.0474
31 -74.0317 32 -74.0388 33 -74.0317 34 -74.0384 35 -74.0399
36 -74.0313 37 -74.0384 38 -74.0419 39 -74.0313 40 -74.0385
41 -73.9611 42 -74.0184 43 -73.9628 44 -74.0309 45 -73.9869
46 -74.0348 47 -74.0377 48 -74.0333 49 -73.5249 50 -73.5489
51 -73.5493 52 -73.5505 53 -73.5797 54 -73.5508 55 -73.5479
56 -73.5530 57 -73.5373 58 -73.5480 59 -73.5400 60 -73.6139
61 -73.5488 62 -73.6946 63 -73.5567 64 -73.5618 65 -39.2276
66 -36.1143 67 -75.7504 68 -75.0964 69 -75.1134 70 -94.3371
E-fermi : 0.1078 XC(G=0): -5.6564 alpha+bet : -5.9568
Fermi energy: 0.1077759550
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.6212 1.00000
2 -19.7166 1.00000
3 -19.5850 1.00000
4 -11.4268 1.00000
5 -9.4676 1.00000
6 -8.1081 1.00000
7 -7.7617 1.00000
8 -7.6453 1.00000
9 -7.6415 1.00000
10 -7.6390 1.00000
11 -7.6224 1.00000
12 -7.6144 1.00000
13 -7.6057 1.00000
14 -7.0082 1.00000
15 -6.9611 1.00000
16 -6.7184 1.00000
17 -6.7141 1.00000
18 -6.7097 1.00000
19 -6.5755 1.00000
20 -6.5701 1.00000
21 -6.5690 1.00000
22 -6.5515 1.00000
23 -6.5496 1.00000
24 -6.5469 1.00000
25 -6.5402 1.00000
26 -6.5374 1.00000
27 -6.5159 1.00000
28 -6.1218 1.00000
29 -6.1174 1.00000
30 -6.1111 1.00000
31 -6.0556 1.00000
32 -5.8187 1.00000
33 -5.8148 1.00000
34 -5.8140 1.00000
35 -5.8113 1.00000
36 -5.8106 1.00000
37 -5.8092 1.00000
38 -5.8064 1.00000
39 -5.8052 1.00000
40 -5.8020 1.00000
41 -5.8001 1.00000
42 -5.7957 1.00000
43 -5.7880 1.00000
44 -5.7756 1.00000
45 -5.7719 1.00000
46 -5.7718 1.00000
47 -5.7367 1.00000
48 -5.7112 1.00000
49 -5.7002 1.00000
50 -5.6966 1.00000
51 -5.6559 1.00000
52 -5.6413 1.00000
53 -5.6379 1.00000
54 -5.6284 1.00000
55 -5.6272 1.00000
56 -5.6211 1.00000
57 -5.4598 1.00000
58 -5.4528 1.00000
59 -5.4470 1.00000
60 -5.4438 1.00000
61 -5.4423 1.00000
62 -5.4365 1.00000
63 -5.3203 1.00000
64 -5.3181 1.00000
65 -5.3173 1.00000
66 -5.3136 1.00000
67 -5.3061 1.00000
68 -5.3037 1.00000
69 -4.9869 1.00000
70 -4.9826 1.00000
71 -4.9770 1.00000
72 -4.9758 1.00000
73 -4.9639 1.00000
74 -4.9627 1.00000
75 -4.8845 1.00000
76 -4.8766 1.00000
77 -4.8681 1.00000
78 -4.8234 1.00000
79 -4.8221 1.00000
80 -4.8189 1.00000
81 -4.8153 1.00000
82 -4.8067 1.00000
83 -4.7840 1.00000
84 -4.7753 1.00000
85 -4.7739 1.00000
86 -4.7693 1.00000
87 -4.7636 1.00000
88 -4.7397 1.00000
89 -4.7373 1.00000
90 -4.3916 1.00000
91 -4.3768 1.00000
92 -4.3702 1.00000
93 -4.3698 1.00000
94 -4.3569 1.00000
95 -4.3475 1.00000
96 -4.3283 1.00000
97 -4.3271 1.00000
98 -4.3163 1.00000
99 -4.3087 1.00000
100 -4.3044 1.00000
101 -4.3027 1.00000
102 -4.3020 1.00000
103 -4.2978 1.00000
104 -4.2866 1.00000
105 -4.2820 1.00000
106 -4.2634 1.00000
107 -4.2601 1.00000
108 -4.1955 1.00000
109 -4.1834 1.00000
110 -4.1764 1.00000
111 -4.1675 1.00000
112 -4.1635 1.00000
113 -4.1608 1.00000
114 -4.0169 1.00000
115 -3.9210 1.00000
116 -3.9051 1.00000
117 -3.9047 1.00000
118 -3.8870 1.00000
119 -3.8867 1.00000
120 -3.8819 1.00000
121 -3.8724 1.00000
122 -3.8596 1.00000
123 -3.8255 1.00000
124 -3.8096 1.00000
125 -3.8010 1.00000
126 -3.7800 1.00000
127 -3.7553 1.00000
128 -3.7435 1.00000
129 -3.7310 1.00000
130 -3.7268 1.00000
131 -3.7220 1.00000
132 -3.7190 1.00000
133 -3.6904 1.00000
134 -3.6851 1.00000
135 -3.6441 1.00000
136 -3.5819 1.00000
137 -3.5775 1.00000
138 -3.5747 1.00000
139 -3.5691 1.00000
140 -3.5642 1.00000
141 -3.5573 1.00000
142 -3.5559 1.00000
143 -3.5235 1.00000
144 -3.4533 1.00000
145 -3.4513 1.00000
146 -3.3749 1.00000
147 -3.3583 1.00000
148 -3.3523 1.00000
149 -3.3434 1.00000
150 -3.3373 1.00000
151 -3.3291 1.00000
152 -3.2591 1.00000
153 -3.2506 1.00000
154 -3.2492 1.00000
155 -3.1354 1.00000
156 -3.1173 1.00000
157 -3.1010 1.00000
158 -3.0960 1.00000
159 -3.0842 1.00000
160 -3.0816 1.00000
161 -3.0755 1.00000
162 -3.0444 1.00000
163 -3.0419 1.00000
164 -2.9916 1.00000
165 -2.9900 1.00000
166 -2.9768 1.00000
167 -2.9727 1.00000
168 -2.9685 1.00000
169 -2.9613 1.00000
170 -2.9346 1.00000
171 -2.9230 1.00000
172 -2.9147 1.00000
173 -2.9130 1.00000
174 -2.9123 1.00000
175 -2.9102 1.00000
176 -2.9054 1.00000
177 -2.9015 1.00000
178 -2.9003 1.00000
179 -2.8968 1.00000
180 -2.8940 1.00000
181 -2.8928 1.00000
182 -2.8876 1.00000
183 -2.8834 1.00000
184 -2.8810 1.00000
185 -2.8783 1.00000
186 -2.8726 1.00000
187 -2.8626 1.00000
188 -2.8310 1.00000
189 -2.8290 1.00000
190 -2.7814 1.00000
191 -2.7682 1.00000
192 -2.7585 1.00000
193 -2.7523 1.00000
194 -2.7422 1.00000
195 -2.7321 1.00000
196 -2.7236 1.00000
197 -2.7104 1.00000
198 -2.7005 1.00000
199 -2.6925 1.00000
200 -2.6546 1.00000
201 -2.6432 1.00000
202 -2.6329 1.00000
203 -2.6117 1.00000
204 -2.6025 1.00000
205 -2.5971 1.00000
206 -2.5821 1.00000
207 -2.5803 1.00000
208 -2.5771 1.00000
209 -2.5242 1.00000
210 -2.4970 1.00000
211 -2.3573 1.00000
212 -2.2981 1.00000
213 -2.2513 1.00000
214 -2.1953 1.00000
215 -2.1820 1.00000
216 -2.1809 1.00000
217 -2.1762 1.00000
218 -2.1718 1.00000
219 -2.1577 1.00000
220 -2.1383 1.00000
221 -2.1299 1.00000
222 -2.1231 1.00000
223 -2.1202 1.00000
224 -2.1142 1.00000
225 -2.0965 1.00000
226 -2.0670 1.00000
227 -2.0453 1.00000
228 -2.0407 1.00000
229 -2.0103 1.00000
230 -2.0001 1.00000
231 -1.9582 1.00000
232 -1.9218 1.00000
233 -1.9196 1.00000
234 -1.9169 1.00000
235 -1.9114 1.00000
236 -1.9067 1.00000
237 -1.8770 1.00000
238 -1.8596 1.00000
239 -1.8513 1.00000
240 -1.8373 1.00000
241 -1.8348 1.00000
242 -1.8250 1.00000
243 -1.6213 1.00000
244 -1.5641 1.00000
245 -1.5476 1.00000
246 -1.5397 1.00000
247 -1.5311 1.00000
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spin component 2
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k-point 2 : 0.1429 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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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) -37.46402
E6 (eV) : -19.7760
E8 (eV) : -17.6880
% E8 : 47.21
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1484.88023 1484.88023 1484.88023
Ewald 304574.47755304652.87085************ 165.44204 174.25026 -246.25070
Hartree315133.28513315173.17038************ 90.90833 96.86752 -155.39736
E(xc) -2954.17761 -2954.05698 -2972.81226 0.23004 0.31385 -0.56238
Local ************************638825.66766 -249.41027 -260.98615 387.53273
n-local 330.53908 333.64153 265.48941 1.37847 -0.80546 1.93547
augment 3332.08954 3331.22909 3443.68031 0.18337 0.59571 0.84540
Kinetic 9719.25330 9711.84034 9997.80337 -9.49101 -8.66057 12.60779
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.39672 -39.38981 -26.24261 0.01310 -0.06576 -0.02244
-------------------------------------------------------------------------------------
Total -66.65771 -67.38763 -8.44453 -0.74594 1.50940 0.68852
in kB -38.50901 -38.93069 -4.87851 -0.43094 0.87200 0.39777
external pressure = -27.44 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2773.31
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 26.052401000 0.000000000 0.000000000 0.038384178
length of vectors
11.086900000 11.086900001 26.052401000 0.104149991 0.104149991 0.038384178
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.200E+01 0.126E+02 -.251E+04 -.196E+01 -.126E+02 0.251E+04 -.420E-01 -.261E-01 0.114E+01 -.536E-03 0.891E-05 -.331E-03
0.768E+01 -.872E+01 -.252E+04 -.764E+01 0.873E+01 0.252E+04 -.262E-01 -.258E-01 0.116E+01 0.284E-04 0.227E-03 -.366E-03
0.125E+00 0.199E+02 -.251E+04 -.151E+00 -.199E+02 0.251E+04 -.207E-02 0.507E-01 0.114E+01 0.711E-04 0.331E-03 -.305E-03
0.583E+01 0.706E+01 -.252E+04 -.583E+01 -.711E+01 0.252E+04 0.100E-01 0.346E-01 0.117E+01 0.592E-03 0.954E-04 -.398E-03
-.341E+02 0.373E+00 -.250E+04 0.341E+02 -.386E+00 0.250E+04 0.902E-03 0.105E-01 0.116E+01 0.390E-03 0.217E-03 -.190E-03
-.394E+02 0.334E+02 -.249E+04 0.394E+02 -.334E+02 0.249E+04 -.145E-02 -.506E-01 0.112E+01 -.282E-03 -.222E-03 -.195E-03
-.773E+02 0.341E+01 -.236E+04 0.775E+02 -.374E+01 0.236E+04 -.226E+00 0.296E+00 0.210E+00 -.250E-03 -.151E-03 0.251E-03
-.438E+01 -.163E+02 -.250E+04 0.427E+01 0.163E+02 0.249E+04 0.434E-01 -.785E-01 0.121E+01 0.553E-03 0.389E-03 -.198E-03
-.233E+02 -.110E+03 -.249E+04 0.225E+02 0.108E+03 0.249E+04 0.617E+00 0.110E+01 -.301E+01 -.888E-04 -.823E-04 0.125E-03
0.334E+01 -.272E+02 -.249E+04 -.318E+01 0.273E+02 0.249E+04 -.118E+00 -.156E+00 0.120E+01 -.855E-04 0.909E-05 -.233E-03
-.418E+02 -.337E+02 -.248E+04 0.418E+02 0.337E+02 0.248E+04 -.111E+00 -.305E-01 0.120E+01 0.375E-03 0.402E-03 -.415E-04
-.364E+02 0.360E+02 -.223E+03 0.377E+02 -.384E+02 0.217E+03 -.196E+01 0.197E+01 0.557E+01 -.473E-04 -.625E-05 -.211E-04
0.312E+01 -.226E+02 -.290E+03 -.293E+01 0.230E+02 0.289E+03 0.199E+00 0.433E+00 -.157E+01 -.130E-04 -.233E-04 -.150E-04
-.195E+03 0.895E+02 -.151E+04 0.212E+03 -.818E+02 0.152E+04 -.161E+02 -.746E+01 -.353E+01 -.222E-03 0.365E-04 -.224E-03
0.288E+03 0.162E+03 -.143E+04 -.330E+03 -.185E+03 0.142E+04 0.424E+02 0.233E+02 0.956E+01 0.899E-04 0.863E-04 -.273E-03
-.156E+02 -.312E+03 -.145E+04 0.205E+02 0.360E+03 0.145E+04 -.532E+01 -.479E+02 -.589E+01 -.413E-04 -.128E-03 -.140E-03
-.607E+02 0.969E+02 -.157E+04 0.579E+02 -.985E+02 0.158E+04 0.283E+01 0.158E+01 -.119E+02 -.759E-04 0.627E-04 -.185E-03
-----------------------------------------------------------------------------------------------
-.226E+02 0.269E+02 0.111E+02 -.114E-12 -.512E-12 -.682E-12 0.226E+02 -.269E+02 -.111E+02 -.320E-03 -.144E-04 0.117E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.04210 6.34006 0.10247 -0.007287 -0.003692 0.000123
9.65629 8.74102 0.10078 -0.010431 0.005675 -0.009393
8.27025 6.33946 0.10334 0.000296 -0.006877 0.027574
6.88564 8.74072 0.10323 0.005035 -0.006903 0.013125
12.43124 3.93721 0.09815 0.019939 -0.016994 -0.045811
11.04503 1.53963 0.10312 0.001142 0.007154 0.000421
9.65529 3.93990 0.10397 -0.008494 0.009691 0.018176
2.72654 1.54277 0.09591 0.006236 0.025255 -0.057752
15.19993 8.73992 0.10292 -0.000064 -0.001034 0.003756
13.81384 6.33839 0.10361 -0.003049 -0.004892 -0.003980
12.42757 8.74016 0.10339 -0.000633 -0.001589 0.002477
5.50009 6.34010 0.10337 0.007785 -0.006132 0.007112
8.27081 1.54000 0.10396 -0.004892 0.007337 0.013701
6.88605 3.94019 0.10531 0.006218 0.007609 0.022829
5.49725 1.54001 0.10375 -0.002819 0.007459 0.001845
4.11121 3.93724 0.10138 -0.017179 -0.011481 -0.023480
12.42834 7.14013 2.40248 -0.006366 0.001698 -0.066898
11.04677 4.73906 2.39530 0.000812 0.000946 -0.061772
9.65630 7.14150 2.40492 -0.024002 0.007613 0.016785
13.81519 4.74080 2.40054 -0.000013 -0.018303 -0.057580
11.04433 9.53985 2.39923 -0.011120 0.000179 -0.061037
4.11912 2.34198 2.40331 -0.024334 -0.010053 -0.055936
8.27198 9.54567 2.39398 0.007502 -0.006340 -0.042590
12.42972 2.33899 2.40088 0.019497 0.004220 -0.058427
8.27090 4.73946 2.41796 0.020996 0.039330 0.022225
6.88815 7.13469 2.40947 0.031445 0.020027 0.020492
5.49950 4.73718 2.40254 -0.011741 0.005533 -0.090291
15.20155 7.13948 2.39973 0.017831 0.006560 -0.060843
9.65194 2.34296 2.40347 0.026433 -0.006196 -0.065324
13.81446 9.54101 2.40129 0.007732 0.003434 -0.037269
6.88642 2.34252 2.40824 0.001056 -0.009059 -0.075640
16.58646 9.54023 2.39980 0.008665 -0.004419 -0.060920
5.51393 3.14663 4.66782 0.011067 0.026349 0.002454
4.11982 5.54264 4.65020 0.030402 -0.000298 0.038963
2.73323 3.13846 4.64653 0.007132 0.010893 0.055182
12.43027 5.53945 4.65139 -0.037011 0.003313 0.024082
6.89017 0.73919 4.65094 -0.011562 0.006553 0.054088
11.04603 7.94081 4.65284 0.004374 0.001428 0.043709
4.11662 0.73858 4.64687 -0.007616 -0.038914 0.040112
13.82095 7.94196 4.65179 -0.002868 -0.014266 0.038274
9.65065 5.54892 4.67217 -0.104817 0.063901 0.269526
8.27141 3.14496 4.67236 0.007981 -0.003251 0.050513
6.89786 5.53845 4.68208 0.077594 0.062706 0.196341
11.04308 3.14183 4.64923 -0.019143 0.044917 0.035744
8.27511 7.92077 4.67616 0.003077 -0.165909 0.306405
1.34688 0.73671 4.65123 0.021191 -0.041550 0.008976
5.50644 7.94052 4.64922 -0.008772 -0.004790 0.067058
9.66217 0.74281 4.64930 0.009873 0.001800 0.045099
6.88489 3.93764 7.00773 -0.093303 -0.070089 -0.128300
5.51044 1.53829 6.94469 0.009034 0.021784 0.055540
4.11755 3.94147 6.94315 0.000184 -0.017463 0.064596
8.28132 1.53523 6.94740 -0.016708 -0.007762 0.048500
5.50413 6.34425 6.94579 0.014072 -0.038800 0.062397
15.21368 8.74390 6.94474 -0.001479 -0.003788 0.015969
13.82210 6.34430 6.94649 0.018217 -0.012787 0.016257
12.43794 8.73833 6.94658 -0.028776 0.012069 0.010635
2.73717 1.53894 6.94839 0.009772 -0.019152 0.008323
12.43926 3.93973 6.94720 0.005089 -0.001565 0.011010
11.05375 1.54138 6.95068 -0.004079 -0.001948 0.004053
9.68080 3.94333 6.95828 -0.028256 -0.036301 0.063309
9.66073 8.73539 6.94346 -0.067008 -0.100358 0.026344
8.25289 6.28808 7.21220 -0.197529 -0.331906 1.612739
6.90122 8.74036 6.94494 0.042276 -0.082477 0.035615
11.05159 6.34184 6.94834 -0.117174 -0.023973 0.017439
9.00266 3.39951 8.96187 -0.702231 -0.411116 -0.110315
7.98078 5.75699 8.97933 0.371895 0.823802 -2.172639
8.72257 3.71841 9.88270 1.187259 0.269124 0.816478
6.44008 3.36024 10.78352 -0.071573 0.236756 0.289186
7.82448 5.47662 11.22103 -0.431186 -0.200134 0.219629
7.71407 4.01304 11.09822 0.064407 -0.002554 -1.478995
-----------------------------------------------------------------------------------
total drift: 0.000359 0.000042 -0.000259
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -437.8213465986 eV
energy without entropy= -437.8218522722 energy(sigma->0) = -437.82151516
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 21.2 %
volume of typ 2: 0.3 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.212 7.204 7.791
2 0.375 0.212 7.204 7.791
3 0.376 0.212 7.203 7.790
4 0.375 0.212 7.204 7.791
5 0.374 0.213 7.204 7.791
6 0.375 0.212 7.204 7.791
7 0.375 0.212 7.204 7.791
8 0.374 0.212 7.206 7.792
9 0.375 0.212 7.204 7.791
10 0.375 0.213 7.203 7.791
11 0.375 0.213 7.203 7.791
12 0.375 0.212 7.204 7.791
13 0.375 0.212 7.204 7.791
14 0.375 0.212 7.203 7.791
15 0.375 0.212 7.204 7.791
16 0.374 0.213 7.204 7.791
17 0.366 0.273 7.199 7.837
18 0.364 0.270 7.206 7.839
19 0.365 0.271 7.199 7.835
20 0.366 0.273 7.198 7.838
21 0.366 0.273 7.199 7.838
22 0.365 0.273 7.199 7.837
23 0.363 0.270 7.206 7.838
24 0.366 0.273 7.198 7.837
25 0.365 0.272 7.196 7.834
26 0.365 0.271 7.198 7.834
27 0.364 0.271 7.205 7.839
28 0.366 0.273 7.199 7.838
29 0.365 0.272 7.200 7.837
30 0.366 0.273 7.199 7.837
31 0.365 0.272 7.200 7.838
32 0.365 0.273 7.199 7.837
33 0.365 0.272 7.199 7.836
34 0.366 0.273 7.199 7.838
35 0.365 0.273 7.199 7.837
36 0.365 0.272 7.200 7.837
37 0.366 0.273 7.200 7.839
38 0.366 0.274 7.198 7.838
39 0.365 0.272 7.200 7.837
40 0.365 0.273 7.200 7.838
41 0.365 0.267 7.205 7.837
42 0.365 0.272 7.200 7.837
43 0.364 0.266 7.204 7.833
44 0.366 0.272 7.200 7.838
45 0.366 0.267 7.200 7.833
46 0.365 0.272 7.199 7.837
47 0.366 0.274 7.199 7.839
48 0.366 0.273 7.200 7.839
49 0.367 0.210 7.210 7.787
50 0.374 0.212 7.203 7.790
51 0.375 0.213 7.204 7.792
52 0.374 0.214 7.207 7.796
53 0.375 0.215 7.201 7.790
54 0.375 0.213 7.204 7.792
55 0.375 0.213 7.204 7.792
56 0.375 0.213 7.203 7.791
57 0.375 0.212 7.205 7.791
58 0.375 0.213 7.204 7.792
59 0.374 0.213 7.205 7.792
60 0.381 0.225 7.207 7.813
61 0.375 0.211 7.202 7.787
62 0.381 0.225 7.159 7.765
63 0.375 0.212 7.201 7.788
64 0.375 0.212 7.201 7.788
65 1.078 0.657 0.320 2.056
66 0.795 0.096 0.034 0.925
67 0.147 0.645 0.000 0.792
68 0.155 0.622 0.000 0.777
69 0.155 0.621 0.000 0.776
70 0.490 0.681 0.134 1.304
--------------------------------------------------
tot 26.51 18.84 461.37 506.72
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 -0.001 0.071 0.071
2 0.000 -0.001 0.071 0.071
3 0.001 -0.001 0.072 0.072
4 0.000 -0.001 0.072 0.072
5 0.000 -0.001 0.062 0.061
6 0.000 -0.001 0.070 0.070
7 0.000 -0.001 0.071 0.071
8 -0.000 -0.001 0.051 0.050
9 0.000 -0.001 0.076 0.076
10 0.000 -0.001 0.071 0.070
11 0.000 -0.001 0.074 0.074
12 0.000 -0.001 0.070 0.070
13 0.000 -0.001 0.069 0.068
14 0.000 -0.001 0.071 0.071
15 0.000 -0.001 0.070 0.069
16 0.000 -0.001 0.062 0.061
17 0.000 -0.001 0.122 0.121
18 0.000 -0.001 0.104 0.103
19 -0.000 -0.001 0.100 0.100
20 -0.000 -0.001 0.106 0.105
21 -0.000 -0.001 0.126 0.125
22 -0.000 -0.001 0.107 0.106
23 -0.000 -0.001 0.106 0.105
24 -0.000 -0.001 0.099 0.098
25 0.000 -0.001 0.110 0.109
26 -0.000 -0.001 0.102 0.101
27 0.000 -0.001 0.105 0.104
28 0.000 -0.001 0.122 0.121
29 0.000 -0.001 0.118 0.117
30 0.000 -0.001 0.127 0.126
31 0.000 -0.001 0.121 0.120
32 -0.000 -0.001 0.119 0.118
33 -0.000 -0.001 0.112 0.112
34 -0.000 -0.001 0.113 0.113
35 -0.000 -0.001 0.109 0.108
36 -0.000 -0.001 0.111 0.110
37 0.000 -0.001 0.132 0.131
38 0.000 -0.001 0.119 0.118
39 0.000 -0.001 0.116 0.115
40 0.000 -0.001 0.128 0.127
41 -0.000 -0.001 0.091 0.089
42 -0.000 -0.001 0.112 0.111
43 -0.000 -0.001 0.096 0.095
44 -0.000 -0.001 0.110 0.109
45 0.000 -0.001 0.100 0.099
46 0.000 -0.001 0.118 0.117
47 0.000 -0.001 0.115 0.114
48 0.000 -0.001 0.128 0.127
49 0.001 -0.001 0.057 0.056
50 0.000 -0.001 0.075 0.075
51 0.000 -0.001 0.071 0.071
52 0.000 -0.001 0.068 0.068
53 0.000 -0.001 0.063 0.063
54 0.000 -0.001 0.065 0.065
55 0.000 -0.001 0.075 0.075
56 0.000 -0.001 0.067 0.066
57 0.000 -0.001 0.068 0.067
58 0.000 -0.001 0.071 0.070
59 0.000 -0.001 0.073 0.073
60 0.000 -0.002 0.069 0.068
61 0.000 -0.001 0.067 0.066
62 0.002 -0.001 0.022 0.023
63 0.000 -0.001 0.064 0.064
64 0.000 -0.001 0.065 0.065
65 0.008 0.000 0.003 0.011
66 -0.009 0.002 0.000 -0.006
67 0.001 0.012 0.000 0.013
68 0.001 0.034 0.000 0.034
69 0.001 0.031 0.000 0.032
70 0.019 0.035 0.008 0.063
--------------------------------------------------
tot 0.03 0.06 5.76 5.85
total amount of memory used by VASP MPI-rank0 252764. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 49788. kBytes
fftplans : 12955. kBytes
grid : 15194. kBytes
one-center: 155. kBytes
wavefun : 144672. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 16690.160
User time (sec): 15550.717
System time (sec): 1139.443
Elapsed time (sec): 16694.500
Maximum memory used (kb): 363272.
Average memory used (kb): N/A
Minor page faults: 287576
Major page faults: 0
Voluntary context switches: 5699