iterations/neb0_image01_iter11_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 10:25:22
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
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
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 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 N 08Apr2002
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
POTCAR: PAW_PBE F 08Apr2002
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (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 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.854 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.349 0.657 0.521- 78 1.61 76 1.61 43 1.63 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
16 0.850 0.537 0.949- 55 1.69 17 2.34 7 2.36 37 2.36
17 0.098 0.540 0.823- 48 1.67 16 2.34 36 2.36 20 2.39
18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.37 38 2.38 17 2.39
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38
27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.599 0.458 0.193- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 8 2.36 29 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 15 2.36 22 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.347 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.825- 56 1.66 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 38 2.37 35 2.37 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.658 0.741- 77 1.60 75 1.62 56 1.63 74 1.69
43 0.362 0.593 0.519- 11 1.63 26 1.66
44 0.112 0.590 0.213- 59 1.01 6 1.69
45 0.333 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.111 0.596 0.743- 63 0.99 17 1.67
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.083 0.178 0.715- 65 1.01 21 1.69
51 0.842 0.596 0.517- 66 0.98 5 1.66
52 0.614 0.589 0.210- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.591 0.594 0.743- 42 1.63 37 1.66
57 0.833 0.176 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.017 0.622 0.738- 48 0.99
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.519- 51 0.98
67 0.512 0.593 0.151- 52 1.01
68 0.432 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.459 0.726 0.640- 74 1.03
74 0.471 0.686 0.633- 73 1.03 42 1.69 11 1.69
75 0.808 0.672 0.721- 42 1.62
76 0.391 0.680 0.386- 11 1.61
77 0.562 0.681 0.875- 42 1.60
78 0.144 0.670 0.538- 11 1.61
79 0.421 0.793 0.668- 80 1.64
80 0.578 0.796 0.567- 79 1.64
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.847800890 0.306652870 0.063446120
0.848076570 0.385024900 0.444677240
0.097616980 0.306685190 0.193216010
0.098021490 0.382904340 0.318105490
0.853688960 0.540566810 0.434570950
0.103323760 0.537076090 0.308570680
0.849168470 0.457884050 0.065184710
0.844118460 0.228833600 0.441968180
0.099027030 0.458104620 0.193078050
0.094189880 0.228205450 0.314285750
0.348948890 0.657347440 0.521425910
0.847605550 0.307310110 0.564205710
0.849076140 0.383015740 0.938941120
0.097688400 0.307372950 0.693099870
0.098891210 0.385287340 0.812017960
0.849750750 0.536555520 0.949111600
0.097774530 0.539939070 0.823307770
0.849707130 0.463858400 0.562926660
0.844104970 0.228091340 0.942791990
0.098728480 0.463946010 0.692944470
0.094092430 0.228857260 0.815057250
0.347541980 0.306609140 0.063468150
0.348425580 0.384767130 0.444342670
0.597673650 0.306539170 0.192971500
0.598466800 0.382757600 0.317722630
0.355328390 0.538744260 0.432952470
0.605342220 0.536876740 0.307250410
0.348614850 0.457796040 0.065576740
0.344318910 0.228738290 0.441931670
0.599448510 0.457900210 0.192506010
0.594246140 0.228040470 0.313993760
0.347778180 0.307177240 0.564266500
0.348414150 0.382981240 0.939110660
0.597732460 0.307372070 0.693244450
0.598775020 0.385167230 0.812622280
0.347409320 0.536464450 0.949951070
0.597093450 0.538884890 0.824505600
0.349196870 0.463195550 0.563696280
0.343955130 0.228055760 0.942851890
0.599588800 0.463544670 0.692570540
0.594041150 0.228857550 0.815171350
0.603614900 0.658307510 0.740516260
0.361996420 0.593087450 0.518714710
0.111622160 0.589511720 0.212873060
0.333251300 0.177604410 0.541619610
0.083129160 0.176546980 0.216058400
0.360581000 0.588608300 0.045997790
0.111155090 0.595918650 0.742833040
0.333083780 0.176417480 0.041111490
0.083308700 0.177849810 0.715000190
0.842321210 0.595810420 0.516929920
0.613915300 0.588661870 0.209983960
0.833271040 0.177770590 0.541848320
0.583329930 0.176346410 0.215865040
0.862068410 0.589090410 0.044340020
0.591354510 0.594150520 0.742638770
0.833351830 0.176464780 0.041105190
0.583224120 0.177884660 0.715042660
0.011745200 0.593086460 0.152587240
0.932568110 0.174523180 0.602054050
0.182138030 0.173073450 0.155876630
0.261092470 0.593140220 0.106181480
0.017020960 0.622426400 0.738164510
0.932214980 0.173141610 0.101486570
0.182645430 0.174524650 0.654887390
0.939673700 0.620872280 0.518997580
0.512411960 0.592795230 0.151108990
0.432438290 0.174351640 0.601881820
0.682226500 0.172954900 0.155540950
0.762051590 0.593042650 0.104721040
0.432135710 0.172986370 0.101281070
0.682564170 0.174616050 0.654894630
0.458541090 0.725933690 0.640396980
0.471010330 0.685743450 0.633381770
0.807953210 0.672121670 0.721121020
0.390642560 0.680374580 0.385961620
0.561904180 0.681025110 0.874860260
0.144464050 0.670460970 0.537665840
0.420822980 0.793134610 0.668309900
0.578405800 0.796084310 0.566771460
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204
number of dos NEDOS = 301 number of ions NIONS = 80
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 42 16 15 1 6
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal 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 = 1 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. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T 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 = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-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 = 2 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= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00 14.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 326.0000 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 = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 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 = 0.12E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 26.29 177.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331
Thomas-Fermi vector in A = 1.999610
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 = -- GGA type
LEXCH = 8 internal setting for exchange type
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
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser 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
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
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after 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 41
real space projection 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 = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.84780089 0.30665287 0.06344612
0.84807657 0.38502490 0.44467724
0.09761698 0.30668519 0.19321601
0.09802149 0.38290434 0.31810549
0.85368896 0.54056681 0.43457095
0.10332376 0.53707609 0.30857068
0.84916847 0.45788405 0.06518471
0.84411846 0.22883360 0.44196818
0.09902703 0.45810462 0.19307805
0.09418988 0.22820545 0.31428575
0.34894889 0.65734744 0.52142591
0.84760555 0.30731011 0.56420571
0.84907614 0.38301574 0.93894112
0.09768840 0.30737295 0.69309987
0.09889121 0.38528734 0.81201796
0.84975075 0.53655552 0.94911160
0.09777453 0.53993907 0.82330777
0.84970713 0.46385840 0.56292666
0.84410497 0.22809134 0.94279199
0.09872848 0.46394601 0.69294447
0.09409243 0.22885726 0.81505725
0.34754198 0.30660914 0.06346815
0.34842558 0.38476713 0.44434267
0.59767365 0.30653917 0.19297150
0.59846680 0.38275760 0.31772263
0.35532839 0.53874426 0.43295247
0.60534222 0.53687674 0.30725041
0.34861485 0.45779604 0.06557674
0.34431891 0.22873829 0.44193167
0.59944851 0.45790021 0.19250601
0.59424614 0.22804047 0.31399376
0.34777818 0.30717724 0.56426650
0.34841415 0.38298124 0.93911066
0.59773246 0.30737207 0.69324445
0.59877502 0.38516723 0.81262228
0.34740932 0.53646445 0.94995107
0.59709345 0.53888489 0.82450560
0.34919687 0.46319555 0.56369628
0.34395513 0.22805576 0.94285189
0.59958880 0.46354467 0.69257054
0.59404115 0.22885755 0.81517135
0.60361490 0.65830751 0.74051626
0.36199642 0.59308745 0.51871471
0.11162216 0.58951172 0.21287306
0.33325130 0.17760441 0.54161961
0.08312916 0.17654698 0.21605840
0.36058100 0.58860830 0.04599779
0.11115509 0.59591865 0.74283304
0.33308378 0.17641748 0.04111149
0.08330870 0.17784981 0.71500019
0.84232121 0.59581042 0.51692992
0.61391530 0.58866187 0.20998396
0.83327104 0.17777059 0.54184832
0.58332993 0.17634641 0.21586504
0.86206841 0.58909041 0.04434002
0.59135451 0.59415052 0.74263877
0.83335183 0.17646478 0.04110519
0.58322412 0.17788466 0.71504266
0.01174520 0.59308646 0.15258724
0.93256811 0.17452318 0.60205405
0.18213803 0.17307345 0.15587663
0.26109247 0.59314022 0.10618148
0.01702096 0.62242640 0.73816451
0.93221498 0.17314161 0.10148657
0.18264543 0.17452465 0.65488739
0.93967370 0.62087228 0.51899758
0.51241196 0.59279523 0.15110899
0.43243829 0.17435164 0.60188182
0.68222650 0.17295490 0.15554095
0.76205159 0.59304265 0.10472104
0.43213571 0.17298637 0.10128107
0.68256417 0.17461605 0.65489463
0.45854109 0.72593369 0.64039698
0.47101033 0.68574345 0.63338177
0.80795321 0.67212167 0.72112102
0.39064256 0.68037458 0.38596162
0.56190418 0.68102511 0.87486026
0.14446405 0.67046097 0.53766584
0.42082298 0.79313461 0.66830990
0.57840580 0.79608431 0.56677146
position of ions in cartesian coordinates (Angst):
6.49678300 7.76635192 0.68758210
6.49889556 9.75121762 4.81908287
0.74804868 7.76717046 2.09393214
0.75114848 9.69751190 3.44739190
6.54190387 13.69050314 4.70955837
0.79178031 13.60209647 3.34406069
6.50726290 11.59646303 0.70642365
6.46856417 5.79548552 4.78972408
0.75885403 11.60204923 2.09243703
0.72178647 5.77957687 3.40599639
2.67403024 16.64811273 5.65082816
6.49528609 7.78299731 6.11444397
6.50655537 9.70033323 10.17554904
0.74859598 7.78458881 7.51130350
0.75781323 9.75786423 8.80004976
6.51172497 13.58891241 10.28576918
0.74925600 13.67460487 8.92240036
6.51139071 11.74777061 6.10058258
6.46846080 5.77668690 10.21728192
0.75656622 11.74998944 7.50961939
0.72103970 5.79608474 8.83298733
2.66324895 7.76524440 0.68782084
2.67002006 9.74468929 4.81545704
4.58003295 7.76347233 2.09128232
4.58611094 9.69379553 3.44324275
2.72291699 13.64434488 4.69201849
4.63879797 13.59704769 3.32975258
2.67147046 11.59423407 0.71067218
2.63855024 5.79307168 4.78932841
4.59363388 11.59687230 2.08623768
4.55376760 5.77539855 3.40283202
2.66505897 7.77963222 6.11510277
2.66993247 9.69945948 10.17738639
4.58048361 7.78456652 7.51287035
4.58847286 9.75482230 8.80659893
2.66223236 13.58660595 10.29486673
4.57558682 13.64790650 8.93538156
2.67593053 11.73098314 6.10892315
2.63576256 5.77578579 10.21793107
4.59470893 11.73982502 7.50556701
4.55219674 5.79609208 8.83422386
4.62556134 16.67242766 8.02516724
2.77401477 15.02065138 5.62144618
0.85537177 14.93009172 2.30696070
2.55373804 4.49804481 5.86967253
0.63702707 4.47126412 2.34148106
2.76316826 14.90721153 0.49849001
0.85179257 15.09235491 8.05027479
2.55245431 4.46798438 0.44553591
0.63840290 4.50425986 7.74864296
6.45479166 15.08961386 5.60210394
4.70449434 14.90856825 2.27565077
6.38543931 4.50225352 5.87215112
4.47011559 4.46618445 2.33938556
6.60611643 14.91942154 0.48052433
4.53160875 15.04757490 8.04816944
6.38605841 4.46918231 0.44546763
4.46930475 4.50514248 7.74910322
0.09000464 15.02062630 1.65362759
7.14636268 4.42000896 6.52461627
1.39574194 4.38329281 1.68927557
2.00077771 15.02198784 1.15071631
0.13043332 15.76369549 7.99968072
7.14365661 4.38501904 1.09983635
1.39963019 4.42004619 7.09718492
7.20081353 15.72433554 5.62451171
3.92666409 15.01325055 1.63760741
3.31381786 4.41566450 6.52274977
5.22796989 4.38029039 1.68563772
5.83967754 15.01951676 1.13488914
3.31149916 4.38108740 1.09760929
5.23055749 4.42236101 7.09726338
3.51384623 18.38514182 6.94014858
3.60939926 17.36727576 6.86412292
6.19142624 17.02228784 7.81497599
2.99353300 17.23130269 4.18276643
4.30592792 17.24777814 9.48108810
1.10704246 16.98022862 5.82682450
3.22480858 20.08708576 7.24264815
4.43238149 20.16179045 6.14224967
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810235. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9220. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2360
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2087243E+04 (-0.1160504E+05)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.83292547
-Hartree energ DENC = -35872.87942727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.60404733
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00210951
eigenvalues EBANDS = -536.40386958
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2087.24313833 eV
energy without entropy = 2087.24102883 energy(sigma->0) = 2087.24243517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2228090E+04 (-0.2140757E+04)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.83292547
-Hartree energ DENC = -35872.87942727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.60404733
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00659542
eigenvalues EBANDS = -2764.49874656
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.84725273 eV
energy without entropy = -140.85384815 energy(sigma->0) = -140.84945120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3209406E+03 (-0.3171754E+03)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.83292547
-Hartree energ DENC = -35872.87942727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.60404733
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00274619
eigenvalues EBANDS = -3085.42998340
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.78783119 eV
energy without entropy = -461.78508499 energy(sigma->0) = -461.78691579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1367722E+02 (-0.1346160E+02)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.83292547
-Hartree energ DENC = -35872.87942727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.60404733
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01933490
eigenvalues EBANDS = -3099.09061765
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.46505414 eV
energy without entropy = -475.44571924 energy(sigma->0) = -475.45860917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4881577E+00 (-0.4878438E+00)
number of electron 325.9999770 magnetization
augmentation part 12.3553966 magnetization
Broyden mixing:
rms(total) = 0.43334E+01 rms(broyden)= 0.43303E+01
rms(prec ) = 0.45410E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.83292547
-Hartree energ DENC = -35872.87942727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.60404733
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02193756
eigenvalues EBANDS = -3099.57617270
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.95321185 eV
energy without entropy = -475.93127429 energy(sigma->0) = -475.94589933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1833342E+02 (-0.2033887E+02)
number of electron 325.9999802 magnetization
augmentation part 7.8752571 magnetization
Broyden mixing:
rms(total) = 0.41089E+01 rms(broyden)= 0.41070E+01
rms(prec ) = 0.45066E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5383
0.5383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.83292547
-Hartree energ DENC = -36256.36741498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.98116689
PAW double counting = 19932.01447125 -19263.64783369
entropy T*S EENTRO = 0.02782578
eigenvalues EBANDS = -2718.34280292
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.61978801 eV
energy without entropy = -457.64761378 energy(sigma->0) = -457.62906326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.7283467E+01 (-0.4267283E+01)
number of electron 325.9999803 magnetization
augmentation part 9.4165044 magnetization
Broyden mixing:
rms(total) = 0.20035E+01 rms(broyden)= 0.20010E+01
rms(prec ) = 0.21021E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7694
1.1517 0.3870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.83292547
-Hartree energ DENC = -36298.53557582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.35790605
PAW double counting = 23541.39153971 -22870.96703344
entropy T*S EENTRO = -0.02930035
eigenvalues EBANDS = -2669.26865730
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.33632147 eV
energy without entropy = -450.30702113 energy(sigma->0) = -450.32655469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.4568662E+01 (-0.8067766E+00)
number of electron 325.9999802 magnetization
augmentation part 9.5127873 magnetization
Broyden mixing:
rms(total) = 0.11463E+01 rms(broyden)= 0.11461E+01
rms(prec ) = 0.12457E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1194
0.4244 0.9374 1.9962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.83292547
-Hartree energ DENC = -36342.47171893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.90863433
PAW double counting = 28961.44517594 -28291.78902813
entropy T*S EENTRO = -0.02469671
eigenvalues EBANDS = -2624.55082591
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76765974 eV
energy without entropy = -445.74296303 energy(sigma->0) = -445.75942750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2036
total energy-change (2. order) :-0.5693157E+00 (-0.2135224E+01)
number of electron 325.9999785 magnetization
augmentation part 8.8875659 magnetization
Broyden mixing:
rms(total) = 0.98983E+00 rms(broyden)= 0.98230E+00
rms(prec ) = 0.10290E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9172
1.9991 0.9655 0.3936 0.3105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.83292547
-Hartree energ DENC = -36379.03040035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.33305539
PAW double counting = 34660.59464867 -33992.02995983
entropy T*S EENTRO = 0.02937402
eigenvalues EBANDS = -2593.94849305
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.33697547 eV
energy without entropy = -446.36634949 energy(sigma->0) = -446.34676681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.5064854E+00 (-0.1525657E+00)
number of electron 325.9999787 magnetization
augmentation part 8.9020177 magnetization
Broyden mixing:
rms(total) = 0.84889E+00 rms(broyden)= 0.84851E+00
rms(prec ) = 0.88533E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9459
1.8598 0.9544 0.4345 0.7403 0.7403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.83292547
-Hartree energ DENC = -36379.27336484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.46266031
PAW double counting = 34789.92979248 -34121.16284490
entropy T*S EENTRO = 0.03738314
eigenvalues EBANDS = -2593.53891590
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.83049004 eV
energy without entropy = -445.86787318 energy(sigma->0) = -445.84295109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.7028312E+00 (-0.4892415E-01)
number of electron 325.9999788 magnetization
augmentation part 8.9246308 magnetization
Broyden mixing:
rms(total) = 0.64827E+00 rms(broyden)= 0.64824E+00
rms(prec ) = 0.69001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2134
2.1213 2.1213 0.4464 0.9991 0.9332 0.6589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.83292547
-Hartree energ DENC = -36373.17217491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.03090854
PAW double counting = 34173.64750794 -33504.39154817
entropy T*S EENTRO = 0.00338267
eigenvalues EBANDS = -2598.96053456
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.12765883 eV
energy without entropy = -445.13104149 energy(sigma->0) = -445.12878638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1299177E-01 (-0.4894487E+00)
number of electron 325.9999807 magnetization
augmentation part 9.7358119 magnetization
Broyden mixing:
rms(total) = 0.14446E+01 rms(broyden)= 0.14343E+01
rms(prec ) = 0.15700E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0026
2.2202 1.3075 1.0708 0.8200 0.8200 0.4255 0.3543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.83292547
-Hartree energ DENC = -36379.75699853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.96286884
PAW double counting = 33800.29953911 -33130.36538262
entropy T*S EENTRO = 0.01981979
eigenvalues EBANDS = -2592.98931332
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.11466706 eV
energy without entropy = -445.13448685 energy(sigma->0) = -445.12127365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.7538931E+00 (-0.5431471E+00)
number of electron 325.9999788 magnetization
augmentation part 9.0021146 magnetization
Broyden mixing:
rms(total) = 0.34677E+00 rms(broyden)= 0.31611E+00
rms(prec ) = 0.36042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0249
2.4590 1.1494 1.1494 0.9417 0.9417 0.8617 0.4395 0.2565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.83292547
-Hartree energ DENC = -36378.36002032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.79106245
PAW double counting = 34433.76970033 -33764.10019222
entropy T*S EENTRO = 0.01706073
eigenvalues EBANDS = -2594.19318456
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36077392 eV
energy without entropy = -444.37783465 energy(sigma->0) = -444.36646083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1316608E+00 (-0.1861247E-01)
number of electron 325.9999788 magnetization
augmentation part 8.9733182 magnetization
Broyden mixing:
rms(total) = 0.33152E+00 rms(broyden)= 0.33032E+00
rms(prec ) = 0.37425E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9878
2.4009 1.0204 1.0204 1.1577 1.1577 0.8677 0.4315 0.5468 0.2874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.83292547
-Hartree energ DENC = -36384.01648397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95596980
PAW double counting = 34726.69476959 -34057.10970695
entropy T*S EENTRO = 0.02045770
eigenvalues EBANDS = -2588.75224055
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.49243471 eV
energy without entropy = -444.51289241 energy(sigma->0) = -444.49925394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.9565785E-01 (-0.2433392E-02)
number of electron 325.9999789 magnetization
augmentation part 9.0248950 magnetization
Broyden mixing:
rms(total) = 0.23411E+00 rms(broyden)= 0.23407E+00
rms(prec ) = 0.26667E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9679
2.3951 1.2511 1.2511 1.0133 1.0133 0.8214 0.4388 0.6109 0.6109 0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.83292547
-Hartree energ DENC = -36386.36579008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93014241
PAW double counting = 34715.68772484 -34046.07283591
entropy T*S EENTRO = -0.00975712
eigenvalues EBANDS = -2586.28106068
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39677686 eV
energy without entropy = -444.38701974 energy(sigma->0) = -444.39352449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2753853E-01 (-0.8757902E-03)
number of electron 325.9999791 magnetization
augmentation part 9.0923266 magnetization
Broyden mixing:
rms(total) = 0.10578E+00 rms(broyden)= 0.10475E+00
rms(prec ) = 0.12172E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0024
2.4062 1.3524 1.3524 1.1053 1.1053 0.8038 0.8038 0.4369 0.7429 0.6417
0.2754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.83292547
-Hartree energ DENC = -36388.67603053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93430329
PAW double counting = 34715.80806738 -34046.18444049
entropy T*S EENTRO = -0.02879916
eigenvalues EBANDS = -2583.93713850
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36923833 eV
energy without entropy = -444.34043918 energy(sigma->0) = -444.35963861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1461019E-01 (-0.4840416E-03)
number of electron 325.9999791 magnetization
augmentation part 9.0750017 magnetization
Broyden mixing:
rms(total) = 0.13996E+00 rms(broyden)= 0.13995E+00
rms(prec ) = 0.16023E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0976
2.6404 1.7957 1.5818 1.5818 0.8934 0.8934 0.7468 0.7468 0.7895 0.7895
0.4376 0.2748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.83292547
-Hartree energ DENC = -36390.52391565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99467518
PAW double counting = 34755.93164039 -34086.32736497
entropy T*S EENTRO = -0.02540527
eigenvalues EBANDS = -2582.14827787
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38384852 eV
energy without entropy = -444.35844325 energy(sigma->0) = -444.37538010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.1188020E-01 (-0.2204320E-01)
number of electron 325.9999793 magnetization
augmentation part 9.1526057 magnetization
Broyden mixing:
rms(total) = 0.49695E-01 rms(broyden)= 0.45159E-01
rms(prec ) = 0.49646E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0946
2.4985 2.4985 1.4567 1.4567 0.9212 0.9212 0.9338 0.9338 0.6986 0.6986
0.4384 0.4991 0.2747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.83292547
-Hartree energ DENC = -36398.45174804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14686453
PAW double counting = 34858.96590367 -34189.38503638
entropy T*S EENTRO = -0.01892120
eigenvalues EBANDS = -2574.34383059
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37196833 eV
energy without entropy = -444.35304713 energy(sigma->0) = -444.36566126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1131298E-01 (-0.4850028E-03)
number of electron 325.9999793 magnetization
augmentation part 9.1535080 magnetization
Broyden mixing:
rms(total) = 0.36461E-01 rms(broyden)= 0.36316E-01
rms(prec ) = 0.40351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0550
2.5030 2.5030 1.3577 1.3577 1.0525 1.0525 0.9192 0.9192 0.6716 0.6716
0.2748 0.4375 0.5251 0.5251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.83292547
-Hartree energ DENC = -36399.02022195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12409962
PAW double counting = 34833.61927276 -34164.03062632
entropy T*S EENTRO = -0.01877211
eigenvalues EBANDS = -2573.77183298
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38328131 eV
energy without entropy = -444.36450920 energy(sigma->0) = -444.37702394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.6467031E-03 (-0.6123065E-04)
number of electron 325.9999793 magnetization
augmentation part 9.1515808 magnetization
Broyden mixing:
rms(total) = 0.26453E-01 rms(broyden)= 0.26452E-01
rms(prec ) = 0.29808E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0945
2.3828 2.3828 1.5939 1.1606 1.1606 0.9814 0.9814 1.1349 0.9856 0.9856
0.6960 0.6960 0.4379 0.5625 0.2748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.83292547
-Hartree energ DENC = -36399.49174557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13324665
PAW double counting = 34833.55560158 -34163.96806019
entropy T*S EENTRO = -0.01874194
eigenvalues EBANDS = -2573.30773481
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38263461 eV
energy without entropy = -444.36389267 energy(sigma->0) = -444.37638730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) :-0.9150259E-03 (-0.6462917E-04)
number of electron 325.9999793 magnetization
augmentation part 9.1436841 magnetization
Broyden mixing:
rms(total) = 0.10507E-01 rms(broyden)= 0.10393E-01
rms(prec ) = 0.12085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1639
2.5748 2.4788 2.0189 2.0189 1.2276 1.2276 0.9424 0.9424 0.8352 0.8352
0.8041 0.7114 0.7114 0.4379 0.2748 0.5818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.83292547
-Hartree energ DENC = -36400.78879272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16764640
PAW double counting = 34831.72539507 -34162.13871023
entropy T*S EENTRO = -0.01909913
eigenvalues EBANDS = -2572.04478869
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38354963 eV
energy without entropy = -444.36445050 energy(sigma->0) = -444.37718326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1127311E-02 (-0.4203096E-04)
number of electron 325.9999793 magnetization
augmentation part 9.1434438 magnetization
Broyden mixing:
rms(total) = 0.11439E-01 rms(broyden)= 0.11433E-01
rms(prec ) = 0.12860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1608
2.9228 2.6585 2.0141 2.0141 1.2509 1.2509 0.9151 0.9151 0.8555 0.7602
0.7602 0.7262 0.7262 0.2748 0.4379 0.6990 0.5518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.83292547
-Hartree energ DENC = -36401.16065734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16275776
PAW double counting = 34809.53745342 -34139.93921508
entropy T*S EENTRO = -0.01916976
eigenvalues EBANDS = -2571.68064562
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38467695 eV
energy without entropy = -444.36550719 energy(sigma->0) = -444.37828703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.4127428E-03 (-0.7257704E-05)
number of electron 325.9999793 magnetization
augmentation part 9.1445967 magnetization
Broyden mixing:
rms(total) = 0.12366E-01 rms(broyden)= 0.12366E-01
rms(prec ) = 0.13825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1735
2.9252 2.5415 2.1088 2.1088 1.2342 1.2342 0.9808 0.9808 1.0630 0.8789
0.8789 0.2748 0.4379 0.7111 0.7111 0.7393 0.7393 0.5737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.83292547
-Hartree energ DENC = -36401.36529680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15753317
PAW double counting = 34800.38915868 -34130.78786757
entropy T*S EENTRO = -0.01914124
eigenvalues EBANDS = -2571.47427560
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38508969 eV
energy without entropy = -444.36594845 energy(sigma->0) = -444.37870928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2250752E-03 (-0.1940781E-04)
number of electron 325.9999792 magnetization
augmentation part 9.1419627 magnetization
Broyden mixing:
rms(total) = 0.44941E-02 rms(broyden)= 0.44121E-02
rms(prec ) = 0.49869E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1601
2.9888 2.4797 2.0904 2.0904 1.3293 1.3293 0.9826 0.9826 1.0227 0.9029
0.9029 0.2748 0.4379 0.7251 0.7251 0.7360 0.7360 0.7349 0.5697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.83292547
-Hartree energ DENC = -36401.55727152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15860837
PAW double counting = 34798.38612278 -34128.78591912
entropy T*S EENTRO = -0.01961451
eigenvalues EBANDS = -2571.28204043
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38531476 eV
energy without entropy = -444.36570025 energy(sigma->0) = -444.37877659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.3367906E-03 (-0.4442143E-05)
number of electron 325.9999792 magnetization
augmentation part 9.1402711 magnetization
Broyden mixing:
rms(total) = 0.22156E-02 rms(broyden)= 0.21575E-02
rms(prec ) = 0.24328E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1912
3.0710 2.6644 2.0815 2.0815 1.4183 1.4183 1.5023 0.9160 0.9160 0.8805
0.8805 0.8928 0.8928 0.7050 0.7050 0.7563 0.7563 0.2748 0.4379 0.5719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.83292547
-Hartree energ DENC = -36401.77903240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16097536
PAW double counting = 34798.01792970 -34128.41797714
entropy T*S EENTRO = -0.01984491
eigenvalues EBANDS = -2571.06250184
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38565155 eV
energy without entropy = -444.36580665 energy(sigma->0) = -444.37903658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.3399482E-03 (-0.2886497E-05)
number of electron 325.9999792 magnetization
augmentation part 9.1400378 magnetization
Broyden mixing:
rms(total) = 0.13370E-02 rms(broyden)= 0.13237E-02
rms(prec ) = 0.14973E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2878
4.1513 2.7262 2.4016 2.1764 2.1764 1.4113 1.4113 0.9581 0.9581 0.8885
0.8885 0.8493 0.8493 0.7113 0.7113 0.8396 0.8259 0.8259 0.2748 0.4379
0.5714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.83292547
-Hartree energ DENC = -36402.05652542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16007802
PAW double counting = 34795.10197054 -34125.50017917
entropy T*S EENTRO = -0.01992201
eigenvalues EBANDS = -2570.78621314
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38599150 eV
energy without entropy = -444.36606950 energy(sigma->0) = -444.37935083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2965789E-03 (-0.7835700E-05)
number of electron 325.9999792 magnetization
augmentation part 9.1402715 magnetization
Broyden mixing:
rms(total) = 0.12656E-02 rms(broyden)= 0.12634E-02
rms(prec ) = 0.13763E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2795
4.2805 2.6586 2.6586 2.1581 2.1581 1.3780 1.3780 0.9648 0.9648 0.9092
0.9092 0.9362 0.9362 0.2748 0.9382 0.4379 0.7089 0.7089 0.7433 0.7433
0.5713 0.7312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.83292547
-Hartree energ DENC = -36402.48459888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16355147
PAW double counting = 34795.14593778 -34125.54343196
entropy T*S EENTRO = -0.01987457
eigenvalues EBANDS = -2570.36267160
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38628808 eV
energy without entropy = -444.36641351 energy(sigma->0) = -444.37966323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.1968251E-04 (-0.6171694E-06)
number of electron 325.9999792 magnetization
augmentation part 9.1402188 magnetization
Broyden mixing:
rms(total) = 0.10030E-02 rms(broyden)= 0.10029E-02
rms(prec ) = 0.11009E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3181
4.9263 2.7204 2.7204 2.1799 2.1799 1.3829 1.3829 1.1339 1.1339 0.9890
0.9890 0.8836 0.8836 0.2748 0.4379 0.7111 0.7111 0.8216 0.8216 0.8325
0.8141 0.8141 0.5716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.83292547
-Hartree energ DENC = -36402.52293219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16451544
PAW double counting = 34796.36338978 -34126.76131564
entropy T*S EENTRO = -0.01988652
eigenvalues EBANDS = -2570.32487831
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38630776 eV
energy without entropy = -444.36642124 energy(sigma->0) = -444.37967892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.2954813E-04 (-0.9851960E-06)
number of electron 325.9999792 magnetization
augmentation part 9.1400414 magnetization
Broyden mixing:
rms(total) = 0.59946E-03 rms(broyden)= 0.59891E-03
rms(prec ) = 0.67443E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3470
5.6587 2.7877 2.5820 2.1813 2.1813 1.3962 1.3962 1.2549 1.2549 0.9850
0.9850 1.1682 0.8898 0.8898 0.2748 0.4379 0.8695 0.8695 0.7099 0.7099
0.7644 0.7644 0.7446 0.5713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.83292547
-Hartree energ DENC = -36402.59993126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16583262
PAW double counting = 34797.40485446 -34127.80333690
entropy T*S EENTRO = -0.01989941
eigenvalues EBANDS = -2570.24865649
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38633731 eV
energy without entropy = -444.36643790 energy(sigma->0) = -444.37970417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1576377E-04 (-0.2111405E-06)
number of electron 325.9999792 magnetization
augmentation part 9.1395684 magnetization
Broyden mixing:
rms(total) = 0.70692E-03 rms(broyden)= 0.69715E-03
rms(prec ) = 0.75742E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4159
6.8018 2.7011 2.7011 2.6253 2.0695 2.0695 1.3532 1.3532 1.1914 1.1914
0.9917 0.9917 0.8838 0.8838 0.2748 0.4379 0.7099 0.7099 0.8511 0.8511
0.7694 0.7694 0.8574 0.7868 0.5715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.83292547
-Hartree energ DENC = -36402.61651205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16560003
PAW double counting = 34797.63713646 -34128.03559311
entropy T*S EENTRO = -0.01997650
eigenvalues EBANDS = -2570.23180758
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38635308 eV
energy without entropy = -444.36637657 energy(sigma->0) = -444.37969424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.1804952E-04 (-0.1321936E-06)
number of electron 325.9999792 magnetization
augmentation part 9.1398125 magnetization
Broyden mixing:
rms(total) = 0.12921E-03 rms(broyden)= 0.12220E-03
rms(prec ) = 0.14165E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4031
6.9214 2.8223 2.8223 2.4918 2.1107 2.1107 1.3410 1.3410 1.1926 1.1926
0.9876 0.9876 0.8861 0.8861 0.2748 0.4379 0.7106 0.7106 0.8675 0.8675
0.8514 0.8514 0.5715 0.7496 0.7496 0.7440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.83292547
-Hartree energ DENC = -36402.64749016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16552852
PAW double counting = 34797.99353113 -34128.39198586
entropy T*S EENTRO = -0.01993326
eigenvalues EBANDS = -2570.20082118
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38637113 eV
energy without entropy = -444.36643787 energy(sigma->0) = -444.37972671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.5566584E-05 (-0.4396335E-07)
number of electron 325.9999792 magnetization
augmentation part 9.1398125 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.83292547
-Hartree energ DENC = -36402.65517800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16574171
PAW double counting = 34798.19539774 -34128.59394862
entropy T*S EENTRO = -0.01992760
eigenvalues EBANDS = -2570.19326159
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38637669 eV
energy without entropy = -444.36644909 energy(sigma->0) = -444.37973416
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.6026 2 -89.6523 3 -89.6038 4 -89.6171 5 -89.7435
6 -89.7638 7 -89.4755 8 -89.9467 9 -89.4841 10 -89.9389
11 -90.5563 12 -89.5774 13 -89.6189 14 -89.5780 15 -89.6549
16 -89.7331 17 -89.7340 18 -89.5921 19 -89.9373 20 -89.5942
21 -89.9456 22 -89.6009 23 -89.6595 24 -89.6021 25 -89.6135
26 -89.8993 27 -89.7212 28 -89.4558 29 -89.9487 30 -89.4599
31 -89.9401 32 -89.5803 33 -89.6168 34 -89.5818 35 -89.6644
36 -89.6983 37 -89.8873 38 -89.6237 39 -89.9367 40 -89.6237
41 -89.9468 42 -90.5413 43 -76.5637 44 -76.5988 45 -76.7363
46 -76.7416 47 -76.5193 48 -76.2536 49 -76.7408 50 -76.7366
51 -76.3132 52 -76.5490 53 -76.7344 54 -76.7389 55 -76.5481
56 -76.5545 57 -76.7407 58 -76.7349 59 -39.8059 60 -40.0390
61 -40.0744 62 -39.7382 63 -40.0741 64 -40.0706 65 -40.0443
66 -40.1908 67 -39.7175 68 -40.0450 69 -40.0697 70 -39.7055
71 -40.0733 72 -40.0402 73 -38.7637 74 -68.4701 75 -80.8755
76 -80.4796 77 -80.5748 78 -80.9154 79 -79.9418 80 -79.6983
E-fermi : -0.5697 XC(G=0): -5.5684 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2037 2.00000
2 -25.1719 2.00000
3 -24.5935 2.00000
4 -24.4953 2.00000
5 -24.0819 2.00000
6 -21.4766 2.00000
7 -21.4336 2.00000
8 -21.3573 2.00000
9 -20.9447 2.00000
10 -20.9441 2.00000
11 -20.9393 2.00000
12 -20.9386 2.00000
13 -20.9213 2.00000
14 -20.7949 2.00000
15 -20.7461 2.00000
16 -20.6772 2.00000
17 -20.5796 2.00000
18 -20.5543 2.00000
19 -20.5029 2.00000
20 -20.4415 2.00000
21 -20.4369 2.00000
22 -20.2075 2.00000
23 -16.5309 2.00000
24 -12.1310 2.00000
25 -11.4610 2.00000
26 -11.1396 2.00000
27 -11.0550 2.00000
28 -10.7421 2.00000
29 -10.7369 2.00000
30 -10.5044 2.00000
31 -10.4252 2.00000
32 -10.2357 2.00000
33 -10.2077 2.00000
34 -10.1011 2.00000
35 -10.0808 2.00000
36 -9.9961 2.00000
37 -9.9882 2.00000
38 -9.8522 2.00000
39 -9.8148 2.00000
40 -9.8020 2.00000
41 -9.5193 2.00000
42 -9.4876 2.00000
43 -9.4084 2.00000
44 -9.3888 2.00000
45 -9.2487 2.00000
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49 -8.8528 2.00000
50 -8.6824 2.00000
51 -8.6353 2.00000
52 -8.5031 2.00000
53 -8.4548 2.00000
54 -8.2527 2.00000
55 -8.1578 2.00000
56 -8.0078 2.00000
57 -7.9289 2.00000
58 -7.7781 2.00000
59 -7.6092 2.00000
60 -7.5714 2.00000
61 -7.5173 2.00000
62 -7.4541 2.00000
63 -7.3938 2.00000
64 -7.3696 2.00000
65 -7.1158 2.00000
66 -7.0515 2.00000
67 -6.9646 2.00000
68 -6.8884 2.00000
69 -6.8373 2.00000
70 -6.8027 2.00000
71 -6.7368 2.00000
72 -6.6789 2.00000
73 -6.6075 2.00000
74 -6.5977 2.00000
75 -6.5294 2.00000
76 -6.4939 2.00000
77 -6.4500 2.00000
78 -6.3453 2.00000
79 -6.1753 2.00000
80 -6.0981 2.00000
81 -6.0405 2.00000
82 -5.9109 2.00000
83 -5.7638 2.00000
84 -5.7399 2.00000
85 -5.6005 2.00000
86 -5.5605 2.00000
87 -5.5109 2.00000
88 -5.4814 2.00000
89 -5.4549 2.00000
90 -5.4387 2.00000
91 -5.3361 2.00000
92 -5.2223 2.00000
93 -5.1911 2.00000
94 -5.1201 2.00000
95 -5.0165 2.00000
96 -4.9083 2.00000
97 -4.8782 2.00000
98 -4.8040 2.00000
99 -4.7667 2.00000
100 -4.7638 2.00000
101 -4.7464 2.00000
102 -4.7085 2.00000
103 -4.5878 2.00000
104 -4.5520 2.00000
105 -4.4944 2.00000
106 -4.4564 2.00000
107 -4.4255 2.00000
108 -4.4130 2.00000
109 -4.4038 2.00000
110 -4.3819 2.00000
111 -4.3387 2.00000
112 -4.3024 2.00000
113 -4.2715 2.00000
114 -4.2434 2.00000
115 -4.2107 2.00000
116 -4.1862 2.00000
117 -4.1637 2.00000
118 -4.1218 2.00000
119 -4.0654 2.00000
120 -3.9758 2.00000
121 -3.9352 2.00000
122 -3.8980 2.00000
123 -3.8635 2.00000
124 -3.8541 2.00000
125 -3.7654 2.00000
126 -3.5446 2.00000
127 -3.5018 2.00000
128 -3.4883 2.00000
129 -3.4763 2.00000
130 -3.3841 2.00000
131 -3.3220 2.00000
132 -3.2866 2.00000
133 -3.2449 2.00000
134 -3.2281 2.00000
135 -3.2062 2.00000
136 -2.9665 2.00000
137 -2.9244 2.00000
138 -2.5455 2.00000
139 -2.4372 2.00000
140 -2.4083 2.00000
141 -2.3262 2.00000
142 -2.2874 2.00000
143 -2.2347 2.00000
144 -2.1669 2.00000
145 -2.1038 2.00000
146 -2.1005 2.00000
147 -2.0825 2.00000
148 -2.0650 2.00000
149 -2.0180 2.00000
150 -2.0082 2.00000
151 -1.9887 2.00000
152 -1.9285 2.00000
153 -1.8768 2.00000
154 -1.8492 2.00000
155 -1.7317 2.00000
156 -1.7137 2.00000
157 -1.5694 2.00000
158 -1.5487 2.00000
159 -1.4332 2.00000
160 -1.2168 2.00005
161 -1.0280 2.00559
162 -0.7619 2.04117
163 -0.4965 0.42374
164 -0.4467 0.14654
165 0.5326 -0.00000
166 0.8600 -0.00000
167 0.8662 -0.00000
168 0.9291 -0.00000
169 0.9329 -0.00000
170 0.9383 -0.00000
171 1.1070 -0.00000
172 1.1367 -0.00000
173 1.1662 -0.00000
174 1.2234 -0.00000
175 1.2755 -0.00000
176 1.4395 -0.00000
177 1.4542 -0.00000
178 1.6015 -0.00000
179 1.7537 -0.00000
180 1.7936 -0.00000
181 1.9206 -0.00000
182 1.9240 -0.00000
183 2.2965 -0.00000
184 2.3027 -0.00000
185 2.3751 -0.00000
186 2.4557 -0.00000
187 2.4585 -0.00000
188 2.4947 -0.00000
189 2.6213 -0.00000
190 2.6703 -0.00000
191 2.6819 -0.00000
192 2.7098 -0.00000
193 2.7468 -0.00000
194 2.7551 -0.00000
195 2.7665 -0.00000
196 3.0383 -0.00000
197 3.0467 -0.00000
198 3.1188 -0.00000
199 3.2083 -0.00000
200 3.3886 -0.00000
201 3.4048 -0.00000
202 3.4083 -0.00000
203 3.4285 -0.00000
204 3.4352 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1995 2.00000
2 -25.1749 2.00000
3 -24.5930 2.00000
4 -24.4948 2.00000
5 -24.0811 2.00000
6 -21.3189 2.00000
7 -21.3175 2.00000
8 -21.2861 2.00000
9 -21.2846 2.00000
10 -21.1943 2.00000
11 -21.1741 2.00000
12 -20.9209 2.00000
13 -20.6697 2.00000
14 -20.6242 2.00000
15 -20.6219 2.00000
16 -20.5948 2.00000
17 -20.5836 2.00000
18 -20.5813 2.00000
19 -20.5490 2.00000
20 -20.4431 2.00000
21 -20.3770 2.00000
22 -20.3488 2.00000
23 -16.5305 2.00000
24 -11.6064 2.00000
25 -11.5950 2.00000
26 -11.0097 2.00000
27 -10.9622 2.00000
28 -10.7881 2.00000
29 -10.7092 2.00000
30 -10.6030 2.00000
31 -10.5855 2.00000
32 -10.5490 2.00000
33 -10.4206 2.00000
34 -10.3561 2.00000
35 -10.2800 2.00000
36 -10.1397 2.00000
37 -10.0809 2.00000
38 -10.0489 2.00000
39 -10.0102 2.00000
40 -9.5898 2.00000
41 -9.5884 2.00000
42 -9.4439 2.00000
43 -9.3831 2.00000
44 -9.3147 2.00000
45 -9.2544 2.00000
46 -9.1551 2.00000
47 -9.1528 2.00000
48 -9.0948 2.00000
49 -9.0597 2.00000
50 -8.5791 2.00000
51 -8.4795 2.00000
52 -8.4218 2.00000
53 -8.2237 2.00000
54 -8.2190 2.00000
55 -8.1339 2.00000
56 -8.0650 2.00000
57 -7.9542 2.00000
58 -7.8280 2.00000
59 -7.6190 2.00000
60 -7.4285 2.00000
61 -7.3266 2.00000
62 -7.2961 2.00000
63 -7.2787 2.00000
64 -7.1942 2.00000
65 -7.1592 2.00000
66 -7.0943 2.00000
67 -6.9808 2.00000
68 -6.9024 2.00000
69 -6.8357 2.00000
70 -6.6363 2.00000
71 -6.5409 2.00000
72 -6.4900 2.00000
73 -6.4383 2.00000
74 -6.4175 2.00000
75 -6.2892 2.00000
76 -6.1603 2.00000
77 -5.9606 2.00000
78 -5.8319 2.00000
79 -5.8083 2.00000
80 -5.7469 2.00000
81 -5.7416 2.00000
82 -5.7295 2.00000
83 -5.6542 2.00000
84 -5.6334 2.00000
85 -5.5905 2.00000
86 -5.4831 2.00000
87 -5.4352 2.00000
88 -5.3983 2.00000
89 -5.2329 2.00000
90 -5.2218 2.00000
91 -5.2157 2.00000
92 -5.1824 2.00000
93 -5.1352 2.00000
94 -5.1230 2.00000
95 -5.0884 2.00000
96 -4.9768 2.00000
97 -4.9432 2.00000
98 -4.8930 2.00000
99 -4.8724 2.00000
100 -4.8145 2.00000
101 -4.7648 2.00000
102 -4.7548 2.00000
103 -4.7335 2.00000
104 -4.7025 2.00000
105 -4.6716 2.00000
106 -4.6435 2.00000
107 -4.5538 2.00000
108 -4.4897 2.00000
109 -4.4394 2.00000
110 -4.3787 2.00000
111 -4.3639 2.00000
112 -4.3181 2.00000
113 -4.2990 2.00000
114 -4.2617 2.00000
115 -4.2445 2.00000
116 -4.2051 2.00000
117 -4.1567 2.00000
118 -4.1067 2.00000
119 -4.0990 2.00000
120 -4.0563 2.00000
121 -3.9844 2.00000
122 -3.9646 2.00000
123 -3.8620 2.00000
124 -3.8216 2.00000
125 -3.7487 2.00000
126 -3.7126 2.00000
127 -3.6688 2.00000
128 -3.6468 2.00000
129 -3.5998 2.00000
130 -3.5715 2.00000
131 -3.4646 2.00000
132 -3.4193 2.00000
133 -3.2499 2.00000
134 -3.2147 2.00000
135 -3.1315 2.00000
136 -3.1045 2.00000
137 -3.0325 2.00000
138 -3.0285 2.00000
139 -2.8735 2.00000
140 -2.8602 2.00000
141 -2.8504 2.00000
142 -2.7986 2.00000
143 -2.6880 2.00000
144 -2.6398 2.00000
145 -2.5427 2.00000
146 -2.4801 2.00000
147 -2.4171 2.00000
148 -2.2865 2.00000
149 -2.1495 2.00000
150 -2.0987 2.00000
151 -2.0956 2.00000
152 -2.0006 2.00000
153 -1.9836 2.00000
154 -1.9500 2.00000
155 -1.9367 2.00000
156 -1.8097 2.00000
157 -1.8016 2.00000
158 -1.7158 2.00000
159 -1.6916 2.00000
160 -1.6387 2.00000
161 -1.6171 2.00000
162 -1.4800 2.00000
163 -1.4668 2.00000
164 -0.4951 0.41423
165 0.6019 -0.00000
166 0.6064 -0.00000
167 1.0725 -0.00000
168 1.0758 -0.00000
169 1.7783 -0.00000
170 1.7846 -0.00000
171 1.8383 -0.00000
172 1.8474 -0.00000
173 1.8620 -0.00000
174 1.8707 -0.00000
175 2.0246 -0.00000
176 2.0259 -0.00000
177 2.2207 -0.00000
178 2.2278 -0.00000
179 2.4109 -0.00000
180 2.4215 -0.00000
181 2.4891 -0.00000
182 2.4954 -0.00000
183 2.5905 -0.00000
184 2.6023 -0.00000
185 2.6156 -0.00000
186 2.6271 -0.00000
187 2.6294 -0.00000
188 2.6391 -0.00000
189 2.8321 -0.00000
190 2.8356 -0.00000
191 2.8713 -0.00000
192 2.8766 -0.00000
193 3.0464 -0.00000
194 3.0636 -0.00000
195 3.5671 -0.00000
196 3.5702 -0.00000
197 3.6388 -0.00000
198 3.6515 -0.00000
199 3.7188 -0.00000
200 3.7215 -0.00000
201 3.7370 -0.00000
202 3.7444 -0.00000
203 3.8527 -0.00000
204 3.8552 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2031 2.00000
2 -25.1713 2.00000
3 -24.5933 2.00000
4 -24.4950 2.00000
5 -24.0817 2.00000
6 -21.4595 2.00000
7 -21.4516 2.00000
8 -21.3569 2.00000
9 -20.9443 2.00000
10 -20.9438 2.00000
11 -20.9395 2.00000
12 -20.9388 2.00000
13 -20.9205 2.00000
14 -20.7948 2.00000
15 -20.7460 2.00000
16 -20.6812 2.00000
17 -20.5799 2.00000
18 -20.5511 2.00000
19 -20.4811 2.00000
20 -20.4614 2.00000
21 -20.4332 2.00000
22 -20.2095 2.00000
23 -16.5308 2.00000
24 -11.8808 2.00000
25 -11.8523 2.00000
26 -11.2463 2.00000
27 -11.2190 2.00000
28 -10.6388 2.00000
29 -10.5830 2.00000
30 -10.2957 2.00000
31 -10.2072 2.00000
32 -10.1034 2.00000
33 -10.0977 2.00000
34 -10.0362 2.00000
35 -9.9903 2.00000
36 -9.9321 2.00000
37 -9.9143 2.00000
38 -9.8935 2.00000
39 -9.8659 2.00000
40 -9.8255 2.00000
41 -9.8134 2.00000
42 -9.5365 2.00000
43 -9.5044 2.00000
44 -9.4292 2.00000
45 -9.4100 2.00000
46 -9.1206 2.00000
47 -9.1007 2.00000
48 -9.0508 2.00000
49 -9.0180 2.00000
50 -8.6883 2.00000
51 -8.5828 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 27686.29368-33068.08057 27068.55419 47.57555 -45.96807 -153.17763
Hartree 32099.24830-26802.94999 31106.34243 43.47389 -47.78311 -98.07754
E(xc) -1327.67429 -1329.25053 -1327.10676 0.02382 0.03087 -0.19527
Local -64028.29708 55592.42168-62408.22013 -100.58385 94.36197 227.23344
n-local 898.68442 906.77675 907.59064 -1.32272 0.15151 -0.24172
augment -27.52066 -17.27536 -24.98079 0.34888 0.24023 5.36344
Kinetic 4551.72096 4553.81980 4512.06315 10.00632 -0.84845 17.60348
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9880135 -19.9815681 -21.2006190 -0.4781130 0.1849564 -1.4918073
in kB -2.2761408 -15.2211033 -16.1497240 -0.3642060 0.1408919 -1.1363949
external PRESSURE = -11.2156560 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.259E+02 0.616E+03 0.505E+02 -.495E+02 -.637E+03 -.567E+02 0.236E+02 0.209E+02 0.620E+01 -.109E-03 0.933E-03 -.578E-04
0.261E+02 0.619E+03 -.503E+02 -.499E+02 -.639E+03 0.568E+02 0.238E+02 0.209E+02 -.651E+01 -.150E-03 0.407E-03 -.226E-03
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0.262E+02 0.619E+03 0.504E+02 -.500E+02 -.640E+03 -.568E+02 0.238E+02 0.209E+02 0.647E+01 -.119E-03 0.308E-03 0.483E-04
0.258E+02 0.615E+03 -.506E+02 -.494E+02 -.636E+03 0.567E+02 0.236E+02 0.207E+02 -.609E+01 -.123E-03 0.841E-03 0.251E-03
0.346E+02 -.340E+03 0.550E+02 -.659E+02 0.343E+03 -.386E+02 0.314E+02 -.309E+01 -.164E+02 0.197E-04 -.145E-02 0.825E-04
-.459E+02 -.439E+03 -.207E+02 0.681E+02 0.460E+03 0.268E+02 -.223E+02 -.209E+02 -.599E+01 -.230E-04 -.119E-02 -.587E-04
0.258E+02 0.616E+03 0.505E+02 -.493E+02 -.636E+03 -.566E+02 0.235E+02 0.208E+02 0.612E+01 -.133E-03 0.914E-03 -.452E-04
0.261E+02 0.619E+03 -.503E+02 -.498E+02 -.640E+03 0.568E+02 0.237E+02 0.210E+02 -.654E+01 -.129E-03 0.397E-03 -.253E-03
-.471E+02 -.451E+03 0.781E+01 0.696E+02 0.472E+03 -.143E+02 -.224E+02 -.210E+02 0.649E+01 -.461E-04 -.142E-02 -.137E-03
0.769E+01 -.205E+03 -.130E+02 -.105E+02 0.198E+03 -.364E+01 0.282E+01 0.649E+01 0.167E+02 0.263E-04 -.134E-02 -.140E-04
0.259E+02 0.619E+03 0.506E+02 -.496E+02 -.640E+03 -.571E+02 0.237E+02 0.210E+02 0.653E+01 -.144E-03 0.301E-03 0.494E-04
0.259E+02 0.615E+03 -.506E+02 -.494E+02 -.636E+03 0.566E+02 0.236E+02 0.208E+02 -.606E+01 -.792E-04 0.843E-03 0.237E-03
0.403E+02 -.854E+02 0.314E+02 -.455E+02 0.862E+02 -.359E+02 0.512E+01 -.852E+00 0.450E+01 0.104E-04 -.243E-03 -.142E-05
-.411E+02 0.108E+03 -.307E+02 0.463E+02 -.108E+03 0.353E+02 -.526E+01 0.804E+00 -.466E+01 -.488E-04 0.164E-03 -.220E-04
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.530E+01 0.851E+00 0.470E+01 -.487E-04 0.686E-04 0.714E-05
0.418E+02 -.851E+02 -.289E+02 -.468E+02 0.861E+02 0.333E+02 0.509E+01 -.102E+01 -.449E+01 0.288E-04 -.223E-03 -.133E-04
0.414E+02 -.119E+03 -.148E+02 -.468E+02 0.124E+03 0.144E+02 0.561E+01 -.555E+01 0.549E+00 -.290E-04 -.229E-03 0.243E-05
-.415E+02 0.108E+03 -.312E+02 0.467E+02 -.109E+03 0.359E+02 -.528E+01 0.823E+00 -.471E+01 -.437E-04 0.632E-04 -.388E-04
-.412E+02 0.108E+03 0.306E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.818E+00 0.466E+01 -.408E-04 0.159E-03 0.550E-04
-.432E+02 -.116E+03 0.164E+02 0.492E+02 0.121E+03 -.161E+02 -.602E+01 -.543E+01 -.335E+00 0.109E-05 -.242E-03 0.154E-04
0.381E+02 -.820E+02 0.297E+02 -.433E+02 0.829E+02 -.340E+02 0.516E+01 -.949E+00 0.436E+01 0.586E-04 -.205E-03 0.357E-04
-.411E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.355E+02 -.526E+01 0.806E+00 -.467E+01 -.288E-04 0.161E-03 -.120E-04
-.415E+02 0.109E+03 0.312E+02 0.467E+02 -.109E+03 -.359E+02 -.528E+01 0.836E+00 0.470E+01 -.416E-04 0.680E-04 -.912E-06
0.346E+02 -.844E+02 -.328E+02 -.396E+02 0.853E+02 0.372E+02 0.503E+01 -.909E+00 -.442E+01 -.611E-04 -.221E-03 0.288E-04
-.416E+02 0.109E+03 -.310E+02 0.469E+02 -.109E+03 0.357E+02 -.530E+01 0.843E+00 -.469E+01 -.221E-04 0.619E-04 -.235E-04
-.411E+02 0.108E+03 0.306E+02 0.464E+02 -.108E+03 -.352E+02 -.527E+01 0.807E+00 0.465E+01 -.171E-05 0.156E-03 0.220E-04
0.105E+02 -.140E+03 -.801E+01 -.112E+02 0.148E+03 0.856E+01 0.643E+00 -.704E+01 -.519E+00 0.298E-04 -.466E-03 0.537E-05
0.489E+01 -.487E+03 -.293E+01 -.415E+01 0.484E+03 0.235E+01 -.675E+00 0.165E+01 0.484E+00 0.404E-04 -.727E-03 0.494E-04
-.207E+03 -.743E+03 -.511E+02 0.248E+03 0.756E+03 0.446E+02 -.408E+02 -.128E+02 0.643E+01 -.161E-03 -.180E-02 0.216E-03
-.512E+02 -.770E+03 0.321E+03 0.606E+02 0.788E+03 -.363E+03 -.935E+01 -.182E+02 0.424E+02 0.149E-03 -.137E-02 -.388E-03
0.505E+02 -.776E+03 -.324E+03 -.603E+02 0.794E+03 0.368E+03 0.986E+01 -.180E+02 -.432E+02 0.776E-05 -.128E-02 0.409E-03
0.207E+03 -.742E+03 0.540E+02 -.248E+03 0.754E+03 -.486E+02 0.411E+02 -.124E+02 -.540E+01 0.101E-03 -.191E-02 -.480E-04
0.196E+03 -.700E+03 -.190E+03 -.207E+03 0.706E+03 0.201E+03 0.119E+02 -.567E+01 -.110E+02 -.176E-02 0.723E-03 0.237E-02
-.206E+03 -.682E+03 0.205E+03 0.218E+03 0.685E+03 -.216E+03 -.120E+02 -.299E+01 0.110E+02 0.243E-02 0.124E-02 -.253E-02
-----------------------------------------------------------------------------------------------
-.800E+02 -.112E+01 0.262E+01 0.284E-13 0.205E-11 -.256E-12 0.800E+02 0.108E+01 -.264E+01 -.259E-03 -.222E-01 0.879E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49678 7.76635 0.68758 -0.000089 -0.000159 -0.005713
6.49890 9.75122 4.81908 -0.000270 -0.004517 0.009683
0.74805 7.76717 2.09393 0.001942 -0.000219 0.005531
0.75115 9.69751 3.44739 -0.003242 0.000213 -0.005578
6.54190 13.69050 4.70956 -0.005884 0.095092 0.065973
0.79178 13.60210 3.34406 -0.003186 0.016518 -0.016828
6.50726 11.59646 0.70642 -0.002188 0.000784 -0.005812
6.46856 5.79549 4.78972 0.002688 -0.004955 0.008189
0.75885 11.60205 2.09244 0.002816 0.000854 0.000759
0.72179 5.77958 3.40600 0.001130 -0.007696 -0.009699
2.67403 16.64811 5.65083 0.007248 0.154120 -0.429395
6.49529 7.78300 6.11444 0.002673 -0.000271 -0.004557
6.50656 9.70033 10.17555 -0.001203 0.000372 0.009300
0.74860 7.78459 7.51130 0.002322 -0.001072 0.007367
0.75781 9.75786 8.80005 0.000817 -0.010314 -0.014359
6.51172 13.58891 10.28577 -0.055547 0.038463 0.048791
0.74926 13.67460 8.92240 0.018285 0.363372 -0.210519
6.51139 11.74777 6.10058 -0.001292 -0.003624 0.000599
6.46846 5.77669 10.21728 0.001098 -0.006548 0.004477
0.75657 11.74999 7.50962 -0.006354 -0.029438 0.008210
0.72104 5.79608 8.83299 0.000529 -0.005288 -0.010128
2.66325 7.76524 0.68782 0.002069 -0.001094 -0.005361
2.67002 9.74469 4.81546 -0.003506 -0.000914 0.008911
4.58003 7.76347 2.09128 -0.000326 -0.000567 0.006677
4.58611 9.69380 3.44324 0.000397 0.000143 -0.003536
2.72292 13.64434 4.69202 0.011846 0.170412 0.092546
4.63880 13.59705 3.32975 0.000873 0.015485 -0.035705
2.67147 11.59423 0.71067 0.007354 0.004246 -0.002191
2.63855 5.79307 4.78933 0.001525 -0.004981 0.008218
4.59363 11.59687 2.08624 0.001173 -0.008240 -0.003591
4.55377 5.77540 3.40283 0.001826 -0.002372 -0.006814
2.66506 7.77963 6.11510 0.000564 0.000636 -0.006222
2.66993 9.69946 10.17739 -0.000282 0.003121 0.012314
4.58048 7.78457 7.51287 0.001369 0.000364 0.005653
4.58847 9.75482 8.80660 -0.002103 -0.000432 -0.008725
2.66223 13.58661 10.29487 0.017045 0.023826 0.043680
4.57559 13.64791 8.93538 -0.017997 0.102382 -0.059159
2.67593 11.73098 6.10892 -0.000003 0.005626 0.010291
2.63576 5.77579 10.21793 0.000635 -0.007301 0.005043
4.59471 11.73983 7.50557 0.001792 0.005238 0.009074
4.55220 5.79609 8.83422 0.000014 -0.006688 -0.008736
4.62556 16.67243 8.02517 0.126244 0.058494 0.073571
2.77401 15.02065 5.62145 0.139098 0.042767 -0.061269
0.85537 14.93009 2.30696 -0.015550 -0.015767 0.009824
2.55374 4.49804 5.86967 0.004641 0.008743 -0.004788
0.63703 4.47126 2.34148 0.002169 0.005577 0.002529
2.76317 14.90721 0.49849 0.002770 -0.036596 -0.023702
0.85179 15.09235 8.05027 -0.207692 0.047923 0.062839
2.55245 4.46798 0.44554 0.001934 0.005036 -0.003525
0.63840 4.50426 7.74864 0.002504 0.004812 0.004803
6.45479 15.08961 5.60210 0.015207 -0.046034 -0.042906
4.70449 14.90857 2.27565 -0.024550 -0.014865 0.031574
6.38544 4.50225 5.87215 0.002956 0.006637 -0.005628
4.47012 4.46618 2.33939 0.001791 0.009150 0.004863
6.60612 14.91942 0.48052 0.008995 -0.029904 -0.023903
4.53161 15.04757 8.04817 -0.034683 -0.032628 0.006715
6.38606 4.46918 0.44547 0.001588 0.007910 -0.003800
4.46930 4.50514 7.74910 0.003236 0.004625 0.004141
0.09000 15.02063 1.65363 0.006350 -0.002129 0.007597
7.14636 4.42001 6.52462 -0.000546 -0.001214 -0.003268
1.39574 4.38329 1.68928 0.000077 0.000782 0.001010
2.00078 15.02199 1.15072 0.005147 -0.000718 -0.008025
0.13043 15.76370 7.99968 0.199949 -0.357186 0.122849
7.14366 4.38502 1.09984 0.000739 -0.000405 -0.003698
1.39963 4.42005 7.09718 0.000054 -0.001104 0.001270
7.20081 15.72434 5.62451 -0.018034 -0.032009 -0.031689
3.92666 15.01325 1.63761 0.010580 -0.000266 0.014901
3.31382 4.41566 6.52275 0.001672 0.000110 -0.002816
5.22797 4.38029 1.68564 0.000102 0.001143 0.004425
5.83968 15.01952 1.13489 -0.002454 0.005060 -0.005695
3.31150 4.38109 1.09761 -0.000021 -0.000164 -0.000728
5.23056 4.42236 7.09726 0.000778 -0.001858 0.002290
3.51385 18.38514 6.94015 -0.070148 0.608128 0.033570
3.60940 17.36728 6.86412 0.071477 -1.117250 -0.087373
6.19143 17.02229 7.81498 -0.050275 -0.017146 0.004206
2.99353 17.23130 4.18277 0.028317 -0.207788 0.417776
4.30593 17.24778 9.48109 -0.000798 -0.004569 -0.013845
1.10704 16.98023 5.82682 -0.230955 0.061410 0.019992
3.22481 20.08709 7.24265 0.090921 0.069772 -0.090082
4.43238 20.16179 6.14225 -0.060147 0.076945 0.067334
-----------------------------------------------------------------------------------
total drift: -0.011463 -0.060004 -0.025490
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3863766919 eV
energy without entropy= -444.3664490873 energy(sigma->0) = -444.37973416
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.707
2 0.723 0.924 0.061 1.709
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.705 0.924 0.162 1.790
6 0.709 0.928 0.151 1.788
7 0.725 0.940 0.059 1.725
8 0.706 0.915 0.148 1.769
9 0.725 0.939 0.059 1.724
10 0.706 0.917 0.148 1.771
11 0.627 0.947 0.475 2.049
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.723 0.924 0.061 1.708
16 0.709 0.930 0.151 1.790
17 0.704 0.921 0.160 1.785
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.148 1.772
20 0.725 0.920 0.056 1.701
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.925 0.061 1.709
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.717
26 0.704 0.915 0.162 1.781
27 0.709 0.929 0.152 1.790
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.769
30 0.725 0.941 0.059 1.726
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.929 0.151 1.790
37 0.704 0.915 0.163 1.782
38 0.724 0.922 0.056 1.702
39 0.706 0.917 0.148 1.772
40 0.724 0.920 0.056 1.700
41 0.706 0.916 0.148 1.770
42 0.627 0.951 0.481 2.060
43 1.235 2.971 0.005 4.211
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.243 2.935 0.009 4.188
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.939 0.010 4.193
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.248 2.932 0.009 4.189
56 1.235 2.975 0.005 4.215
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.144 0.005 0.000 0.150
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.148 0.005 0.000 0.153
74 0.959 2.268 0.008 3.235
75 1.472 3.753 0.005 5.230
76 1.474 3.744 0.005 5.224
77 1.474 3.750 0.006 5.230
78 1.472 3.757 0.005 5.234
79 1.503 3.556 0.004 5.063
80 1.505 3.544 0.004 5.052
--------------------------------------------------
tot 61.82 110.36 4.98 177.16
total amount of memory used by VASP MPI-rank0 810235. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9220. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 860.123
User time (sec): 857.627
System time (sec): 2.496
Elapsed time (sec): 860.262
Maximum memory used (kb): 1603936.
Average memory used (kb): N/A
Minor page faults: 187112
Major page faults: 0
Voluntary context switches: 10301