./iterations/neb0_image05_iter12_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 10:40:01
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 0.849 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.857 0.541 0.436- 51 1.67 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.307- 44 1.68 26 2.35 5 2.35 9 2.35
7 0.848 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.37 3 2.38
11 0.335 0.657 0.523- 78 1.60 76 1.60 43 1.64 74 1.73
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.851 0.537 0.949- 55 1.69 17 2.32 7 2.35 37 2.37
17 0.099 0.538 0.826- 48 1.75 16 2.32 36 2.35 20 2.36
18 0.851 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.691- 17 2.36 18 2.37 38 2.38 15 2.38
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.599 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 23 2.35 2 2.35 24 2.36
26 0.352 0.539 0.433- 43 1.68 6 2.35 27 2.35 38 2.37
27 0.606 0.540 0.311- 52 1.68 26 2.35 5 2.36 30 2.37
28 0.352 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.37 32 2.39
30 0.601 0.460 0.197- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.351 0.537 0.951- 47 1.68 28 2.35 17 2.35 37 2.36
37 0.599 0.540 0.823- 56 1.66 36 2.36 16 2.37 40 2.39
38 0.350 0.463 0.562- 23 2.36 40 2.37 26 2.37 20 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.464 0.691- 38 2.37 18 2.38 35 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.604 0.660 0.743- 75 1.59 77 1.59 56 1.62 74 1.74
43 0.346 0.592 0.524- 11 1.64 26 1.68
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.119 0.601 0.761- 63 0.93 17 1.75
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.857 0.594 0.530- 66 0.98 5 1.67
52 0.616 0.590 0.210- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.592 0.596 0.742- 42 1.62 37 1.66
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.055 0.627 0.719- 48 0.93
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.947 0.621 0.527- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.443 0.748 0.649- 79 0.95
74 0.465 0.687 0.633- 11 1.73 42 1.74
75 0.801 0.677 0.721- 42 1.59
76 0.338 0.680 0.386- 11 1.60
77 0.550 0.681 0.876- 42 1.59
78 0.138 0.667 0.564- 11 1.60
79 0.431 0.784 0.664- 73 0.95
80 0.567 0.728 0.511-
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)
0.848660600 0.307346400 0.062945020
0.849168620 0.385211070 0.444509200
0.098550930 0.307189140 0.192717750
0.098819460 0.383283780 0.317769100
0.857297100 0.541466400 0.436207090
0.103000990 0.537379390 0.306764320
0.847781520 0.458640420 0.066015720
0.845023630 0.229466290 0.442055420
0.099206070 0.458391430 0.192391910
0.094918540 0.228734730 0.314002450
0.335406430 0.657056590 0.523034840
0.848959870 0.307842370 0.564704940
0.849245150 0.383942770 0.939020450
0.098755410 0.308548100 0.693989880
0.099819650 0.386845300 0.812549920
0.850794340 0.537011260 0.949410680
0.099319660 0.538369500 0.826397000
0.850653740 0.464098950 0.561621740
0.845056800 0.228697230 0.942595470
0.099866210 0.465087530 0.691423760
0.095142240 0.229696350 0.815006570
0.348610060 0.307344020 0.063046400
0.349424800 0.384728570 0.443836510
0.598700250 0.307445200 0.192641270
0.599626180 0.383595170 0.317768650
0.352392140 0.538737610 0.432867100
0.606199890 0.539650130 0.310523640
0.351692420 0.458466670 0.067403110
0.344939210 0.229201550 0.441911410
0.600760950 0.459831990 0.196579560
0.595019670 0.228942850 0.314026220
0.348412470 0.307541940 0.564656440
0.350020540 0.384002900 0.939423820
0.598663370 0.308085730 0.693308250
0.599568250 0.386053410 0.812232660
0.350653580 0.536741980 0.951142890
0.598772460 0.540026870 0.822851320
0.350373820 0.463109200 0.562402750
0.345062780 0.228698120 0.942710030
0.600593570 0.464379200 0.691387610
0.594998560 0.229453420 0.814934820
0.603902210 0.659919600 0.743348320
0.346475450 0.592224920 0.523737480
0.112437780 0.589622610 0.210828130
0.334049680 0.177898490 0.540936470
0.083830680 0.177083870 0.215982270
0.362374510 0.589150680 0.046421430
0.119192120 0.601171930 0.761326260
0.333972860 0.177184600 0.041088560
0.084178350 0.178984010 0.714396720
0.856888400 0.593835150 0.529519680
0.615528650 0.590183710 0.209701860
0.833913520 0.178247620 0.541301010
0.584166590 0.177321480 0.215877090
0.862266440 0.589708370 0.043986930
0.592297930 0.595863570 0.742104200
0.834093400 0.177196010 0.041001700
0.583978790 0.178631370 0.714635990
0.012379960 0.593726970 0.150579650
0.933129890 0.174932190 0.601480540
0.182820210 0.173527850 0.155852700
0.262231840 0.593657230 0.106482170
0.055308480 0.626791640 0.719305250
0.933010350 0.173665620 0.101222550
0.183585930 0.175345350 0.654486350
0.947103530 0.621325720 0.526716060
0.513723260 0.594241860 0.150553730
0.433104930 0.174538270 0.601196290
0.683100430 0.173749220 0.155686650
0.762759210 0.593685700 0.105013410
0.432994970 0.173668440 0.101207010
0.683305540 0.175182300 0.654576230
0.443220730 0.747540070 0.648615200
0.465347930 0.686953920 0.632696890
0.800791390 0.676698360 0.720756890
0.338432560 0.680315010 0.385634930
0.549860450 0.680751940 0.876242280
0.137644710 0.666976450 0.563738550
0.431253160 0.784094940 0.664043500
0.567453960 0.728495710 0.511182710
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)
0.84866060 0.30734640 0.06294502
0.84916862 0.38521107 0.44450920
0.09855093 0.30718914 0.19271775
0.09881946 0.38328378 0.31776910
0.85729710 0.54146640 0.43620709
0.10300099 0.53737939 0.30676432
0.84778152 0.45864042 0.06601572
0.84502363 0.22946629 0.44205542
0.09920607 0.45839143 0.19239191
0.09491854 0.22873473 0.31400245
0.33540643 0.65705659 0.52303484
0.84895987 0.30784237 0.56470494
0.84924515 0.38394277 0.93902045
0.09875541 0.30854810 0.69398988
0.09981965 0.38684530 0.81254992
0.85079434 0.53701126 0.94941068
0.09931966 0.53836950 0.82639700
0.85065374 0.46409895 0.56162174
0.84505680 0.22869723 0.94259547
0.09986621 0.46508753 0.69142376
0.09514224 0.22969635 0.81500657
0.34861006 0.30734402 0.06304640
0.34942480 0.38472857 0.44383651
0.59870025 0.30744520 0.19264127
0.59962618 0.38359517 0.31776865
0.35239214 0.53873761 0.43286710
0.60619989 0.53965013 0.31052364
0.35169242 0.45846667 0.06740311
0.34493921 0.22920155 0.44191141
0.60076095 0.45983199 0.19657956
0.59501967 0.22894285 0.31402622
0.34841247 0.30754194 0.56465644
0.35002054 0.38400290 0.93942382
0.59866337 0.30808573 0.69330825
0.59956825 0.38605341 0.81223266
0.35065358 0.53674198 0.95114289
0.59877246 0.54002687 0.82285132
0.35037382 0.46310920 0.56240275
0.34506278 0.22869812 0.94271003
0.60059357 0.46437920 0.69138761
0.59499856 0.22945342 0.81493482
0.60390221 0.65991960 0.74334832
0.34647545 0.59222492 0.52373748
0.11243778 0.58962261 0.21082813
0.33404968 0.17789849 0.54093647
0.08383068 0.17708387 0.21598227
0.36237451 0.58915068 0.04642143
0.11919212 0.60117193 0.76132626
0.33397286 0.17718460 0.04108856
0.08417835 0.17898401 0.71439672
0.85688840 0.59383515 0.52951968
0.61552865 0.59018371 0.20970186
0.83391352 0.17824762 0.54130101
0.58416659 0.17732148 0.21587709
0.86226644 0.58970837 0.04398693
0.59229793 0.59586357 0.74210420
0.83409340 0.17719601 0.04100170
0.58397879 0.17863137 0.71463599
0.01237996 0.59372697 0.15057965
0.93312989 0.17493219 0.60148054
0.18282021 0.17352785 0.15585270
0.26223184 0.59365723 0.10648217
0.05530848 0.62679164 0.71930525
0.93301035 0.17366562 0.10122255
0.18358593 0.17534535 0.65448635
0.94710353 0.62132572 0.52671606
0.51372326 0.59424186 0.15055373
0.43310493 0.17453827 0.60119629
0.68310043 0.17374922 0.15568665
0.76275921 0.59368570 0.10501341
0.43299497 0.17366844 0.10120701
0.68330554 0.17518230 0.65457623
0.44322073 0.74754007 0.64861520
0.46534793 0.68695392 0.63269689
0.80079139 0.67669836 0.72075689
0.33843256 0.68031501 0.38563493
0.54986045 0.68075194 0.87624228
0.13764471 0.66697645 0.56373855
0.43125316 0.78409494 0.66404350
0.56745396 0.72849571 0.51118271
position of ions in cartesian coordinates (Angst):
6.50337104 7.78391640 0.68215155
6.50726405 9.75593260 4.81726177
0.75520563 7.77993360 2.08853236
0.75726340 9.70712167 3.44374636
6.56955341 13.71328634 4.72728965
0.78930689 13.60977791 3.32448469
6.49663457 11.61561901 0.71542952
6.47550058 5.81150915 4.79066952
0.76022604 11.60931303 2.08500115
0.72737026 5.79298152 3.40292619
2.57025301 16.64074661 5.66826455
6.50566438 7.79647743 6.11985426
6.50785051 9.72381138 10.17640876
0.75677258 7.81435089 7.52094877
0.76492796 9.79732144 8.80581475
6.51972211 13.60045457 10.28901039
0.76109649 13.63485363 8.95587915
6.51864467 11.75386283 6.08644082
6.47575476 5.79203179 10.21515218
0.76528475 11.77889980 7.49313906
0.72908450 5.81733570 8.83243810
2.67143375 7.78385612 0.68325023
2.67767718 9.74371271 4.80997166
4.58789989 7.78641862 2.08770353
4.59499538 9.71500799 3.44374148
2.70041621 13.64417646 4.69109331
4.64537038 13.66728712 3.36522542
2.69505418 11.61121858 0.73046503
2.64330366 5.80480430 4.78910885
4.60369124 11.64579695 2.13038380
4.55969523 5.79825241 3.40318379
2.66991960 7.78886868 6.11932865
2.68224240 9.72533425 10.18078019
4.58761727 7.80264082 7.51356177
4.59455146 9.77726587 8.80237652
2.68709345 13.59363473 10.30778280
4.58845324 13.67682851 8.91745370
2.68494962 11.72879622 6.09490483
2.64425059 5.79205433 10.21639370
4.60240859 11.76096050 7.49274729
4.55953347 5.81118321 8.83166053
4.62776303 16.71325577 8.05585901
2.65507602 14.99880677 5.67587924
0.86162195 14.93290015 2.28479926
2.55985610 4.50549274 5.86226917
0.64240288 4.48486151 2.34065602
2.77691211 14.92094795 0.50308111
0.91338113 15.22540053 8.25069062
2.55926742 4.48741262 0.44528741
0.64506711 4.53298483 7.74210300
6.56642150 15.03958778 5.73854245
4.71685760 14.94711068 2.27259358
6.39036270 4.51433487 5.86621978
4.47652700 4.49087927 2.33951615
6.60763396 14.93507212 0.47669780
4.53883827 15.09095995 8.04237616
6.39174113 4.48770159 0.44434608
4.47508787 4.52405380 7.74469603
0.09486887 15.03684799 1.63187082
7.15066766 4.43036763 6.51840100
1.40096955 4.39480103 1.68901623
2.00950881 15.03508174 1.15397496
0.42383441 15.87425043 7.79529801
7.14975161 4.39829023 1.09697509
1.40683734 4.44083140 7.09283874
7.25774906 15.73581945 5.70815889
3.93671271 15.04988819 1.63158992
3.31892639 4.42039113 6.51532051
5.23466691 4.40040750 1.68721670
5.84510010 15.03580278 1.13805763
3.31808375 4.39836165 1.09680668
5.23623868 4.43670197 7.09381279
3.39644478 18.93234932 7.02921156
3.56600772 17.39793237 6.85670070
6.13654450 17.13819801 7.81102981
2.59344255 17.22979401 4.17922600
4.21363561 17.24085978 9.49606541
1.05478518 16.89197897 6.10938124
3.30473609 19.85814527 7.19641206
4.34845644 18.45002805 5.53981994
--------------------------------------------------------------------------------------------------------
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 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. 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 2351
Maximum index for augmentation-charges 4209 (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) : 0.2093971E+04 (-0.1161054E+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 = 23076.27274073
-Hartree energ DENC = -37255.41949188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.99361049
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00681204
eigenvalues EBANDS = -536.96965606
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2093.97136821 eV
energy without entropy = 2093.96455617 energy(sigma->0) = 2093.96909753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2231827E+04 (-0.2136721E+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 = 23076.27274073
-Hartree energ DENC = -37255.41949188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.99361049
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00357458
eigenvalues EBANDS = -2768.79317843
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.85539162 eV
energy without entropy = -137.85896620 energy(sigma->0) = -137.85658315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3253164E+03 (-0.3204231E+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 = 23076.27274073
-Hartree energ DENC = -37255.41949188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.99361049
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03096585
eigenvalues EBANDS = -3094.07503748
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.17179110 eV
energy without entropy = -463.14082525 energy(sigma->0) = -463.16146915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1294424E+02 (-0.1289575E+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 = 23076.27274073
-Hartree energ DENC = -37255.41949188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.99361049
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03035059
eigenvalues EBANDS = -3107.01988848
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.11602684 eV
energy without entropy = -476.08567625 energy(sigma->0) = -476.10590997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4603815E+00 (-0.4601241E+00)
number of electron 325.9999687 magnetization
augmentation part 12.2761808 magnetization
Broyden mixing:
rms(total) = 0.42944E+01 rms(broyden)= 0.42911E+01
rms(prec ) = 0.44967E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.27274073
-Hartree energ DENC = -37255.41949188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.99361049
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03033835
eigenvalues EBANDS = -3107.48028218
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.57640829 eV
energy without entropy = -476.54606994 energy(sigma->0) = -476.56629551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2746089E+02 (-0.1510646E+02)
number of electron 325.9999735 magnetization
augmentation part 8.6208358 magnetization
Broyden mixing:
rms(total) = 0.34617E+01 rms(broyden)= 0.34597E+01
rms(prec ) = 0.37182E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6581
0.6581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.27274073
-Hartree energ DENC = -37659.99973156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.69731808
PAW double counting = 19884.79837100 -19216.07840661
entropy T*S EENTRO = -0.00252283
eigenvalues EBANDS = -2695.68515660
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.11551358 eV
energy without entropy = -449.11299075 energy(sigma->0) = -449.11467263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1972
total energy-change (2. order) :-0.1497644E+01 (-0.1731312E+02)
number of electron 325.9999727 magnetization
augmentation part 9.4409454 magnetization
Broyden mixing:
rms(total) = 0.19481E+01 rms(broyden)= 0.19459E+01
rms(prec ) = 0.20816E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8167
1.1807 0.4527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.27274073
-Hartree energ DENC = -37679.82698953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.06338637
PAW double counting = 24457.87054002 -23788.01568775
entropy T*S EENTRO = -0.00831024
eigenvalues EBANDS = -2678.85071189
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.61315807 eV
energy without entropy = -450.60484784 energy(sigma->0) = -450.61038799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.5022985E+01 (-0.1067273E+01)
number of electron 325.9999725 magnetization
augmentation part 9.1927536 magnetization
Broyden mixing:
rms(total) = 0.11974E+01 rms(broyden)= 0.11952E+01
rms(prec ) = 0.12535E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8873
1.2560 0.9502 0.4558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.27274073
-Hartree energ DENC = -37725.38873446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.32564784
PAW double counting = 29618.60828232 -28949.24434325
entropy T*S EENTRO = 0.02106858
eigenvalues EBANDS = -2632.06670910
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59017313 eV
energy without entropy = -445.61124171 energy(sigma->0) = -445.59719599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.5833980E+00 (-0.2424879E+01)
number of electron 325.9999728 magnetization
augmentation part 9.4152782 magnetization
Broyden mixing:
rms(total) = 0.84501E+00 rms(broyden)= 0.84276E+00
rms(prec ) = 0.98143E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9809
1.9776 0.9222 0.6391 0.3848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.27274073
-Hartree energ DENC = -37742.73880505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.49756520
PAW double counting = 32082.11832098 -31413.23986540
entropy T*S EENTRO = -0.03217135
eigenvalues EBANDS = -2615.76643444
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.00677512 eV
energy without entropy = -444.97460376 energy(sigma->0) = -444.99605133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.6714906E+00 (-0.1369624E+01)
number of electron 325.9999729 magnetization
augmentation part 9.0180304 magnetization
Broyden mixing:
rms(total) = 0.10306E+01 rms(broyden)= 0.10252E+01
rms(prec ) = 0.10766E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7894
1.9726 0.9231 0.6326 0.3866 0.0323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.27274073
-Hartree energ DENC = -37760.55563421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.62293608
PAW double counting = 34932.14153910 -34263.32188595
entropy T*S EENTRO = 0.01600162
eigenvalues EBANDS = -2601.73583726
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67826568 eV
energy without entropy = -445.69426730 energy(sigma->0) = -445.68359955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.3878575E+00 (-0.8917291E-01)
number of electron 325.9999730 magnetization
augmentation part 8.9996560 magnetization
Broyden mixing:
rms(total) = 0.95261E+00 rms(broyden)= 0.95246E+00
rms(prec ) = 0.10016E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7827
1.7967 0.8867 0.6955 0.3950 0.4612 0.4612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.27274073
-Hartree energ DENC = -37760.94405174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.61663904
PAW double counting = 34893.25689317 -34224.36512890
entropy T*S EENTRO = 0.00340174
eigenvalues EBANDS = -2601.01277641
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29040817 eV
energy without entropy = -445.29380991 energy(sigma->0) = -445.29154208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) : 0.8290130E+00 (-0.7586091E-01)
number of electron 325.9999728 magnetization
augmentation part 9.0650935 magnetization
Broyden mixing:
rms(total) = 0.59800E+00 rms(broyden)= 0.59779E+00
rms(prec ) = 0.63199E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0090
1.9285 1.9285 1.0711 0.6136 0.6136 0.5227 0.3853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.27274073
-Hartree energ DENC = -37760.36929161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.27968553
PAW double counting = 34182.41538077 -33513.28281283
entropy T*S EENTRO = 0.01477553
eigenvalues EBANDS = -2600.67374745
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.46139512 eV
energy without entropy = -444.47617066 energy(sigma->0) = -444.46632030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.7724345E+00 (-0.1155760E+01)
number of electron 325.9999726 magnetization
augmentation part 9.5331963 magnetization
Broyden mixing:
rms(total) = 0.10991E+01 rms(broyden)= 0.10935E+01
rms(prec ) = 0.12185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9171
2.2423 1.4191 1.0916 0.5660 0.5660 0.6398 0.4650 0.3471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.27274073
-Hartree energ DENC = -37770.11703019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96803903
PAW double counting = 33727.47815206 -33057.84588288
entropy T*S EENTRO = 0.00246871
eigenvalues EBANDS = -2592.87419132
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.23382964 eV
energy without entropy = -445.23629835 energy(sigma->0) = -445.23465254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.8289013E+00 (-0.6132416E-01)
number of electron 325.9999726 magnetization
augmentation part 9.3282463 magnetization
Broyden mixing:
rms(total) = 0.55225E+00 rms(broyden)= 0.55162E+00
rms(prec ) = 0.59508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8924
2.2611 1.4610 0.6495 0.6495 0.8015 0.7283 0.7283 0.4113 0.3413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.27274073
-Hartree energ DENC = -37769.45850051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24316108
PAW double counting = 34030.94439384 -33361.40238680
entropy T*S EENTRO = -0.06040919
eigenvalues EBANDS = -2592.82580174
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40492837 eV
energy without entropy = -444.34451918 energy(sigma->0) = -444.38479198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1489451E+00 (-0.1169083E+00)
number of electron 325.9999727 magnetization
augmentation part 9.1622173 magnetization
Broyden mixing:
rms(total) = 0.20310E+00 rms(broyden)= 0.19853E+00
rms(prec ) = 0.21737E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9178
2.4204 1.5282 0.9807 0.7972 0.7972 0.5865 0.5865 0.6546 0.4646 0.3617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.27274073
-Hartree energ DENC = -37768.09078857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38415471
PAW double counting = 34414.12055648 -33744.65482145
entropy T*S EENTRO = -0.02439581
eigenvalues EBANDS = -2594.14530358
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25598330 eV
energy without entropy = -444.23158748 energy(sigma->0) = -444.24785136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.4465623E-02 (-0.1257555E-01)
number of electron 325.9999727 magnetization
augmentation part 9.1630939 magnetization
Broyden mixing:
rms(total) = 0.10882E+00 rms(broyden)= 0.10846E+00
rms(prec ) = 0.11877E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9356
2.4829 1.5076 0.9067 0.9067 1.0456 0.5978 0.5978 0.8300 0.6273 0.4313
0.3584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.27274073
-Hartree energ DENC = -37768.30085293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47641351
PAW double counting = 34511.91519078 -33842.43981554
entropy T*S EENTRO = -0.02843525
eigenvalues EBANDS = -2594.02863319
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25151767 eV
energy without entropy = -444.22308242 energy(sigma->0) = -444.24203926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.8146655E-02 (-0.4224342E-02)
number of electron 325.9999727 magnetization
augmentation part 9.1812660 magnetization
Broyden mixing:
rms(total) = 0.60605E-01 rms(broyden)= 0.60556E-01
rms(prec ) = 0.65120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9473
2.5379 1.7395 0.9542 0.9542 1.1205 0.6029 0.6029 0.7172 0.7172 0.6123
0.4491 0.3600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.27274073
-Hartree energ DENC = -37768.39241362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52362051
PAW double counting = 34519.55465788 -33850.05593339
entropy T*S EENTRO = -0.02603596
eigenvalues EBANDS = -2594.00188139
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24337102 eV
energy without entropy = -444.21733506 energy(sigma->0) = -444.23469237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.7236053E-03 (-0.9881761E-03)
number of electron 325.9999727 magnetization
augmentation part 9.1896202 magnetization
Broyden mixing:
rms(total) = 0.45097E-01 rms(broyden)= 0.45055E-01
rms(prec ) = 0.47593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0169
2.6595 1.8907 1.3447 0.8968 0.8968 1.0402 1.0402 0.6008 0.6008 0.8248
0.6228 0.4421 0.3596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.27274073
-Hartree energ DENC = -37768.67714667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55901774
PAW double counting = 34536.45338965 -33866.94694557
entropy T*S EENTRO = -0.02244918
eigenvalues EBANDS = -2593.76312832
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24264741 eV
energy without entropy = -444.22019823 energy(sigma->0) = -444.23516435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1262544E-02 (-0.7056003E-03)
number of electron 325.9999728 magnetization
augmentation part 9.1893802 magnetization
Broyden mixing:
rms(total) = 0.19307E-01 rms(broyden)= 0.19283E-01
rms(prec ) = 0.20826E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0465
2.7507 2.2463 1.5176 0.9133 0.9133 0.9232 0.9232 0.9261 0.9261 0.6000
0.6000 0.6075 0.3596 0.4435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.27274073
-Hartree energ DENC = -37768.67758971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.61370437
PAW double counting = 34600.49197084 -33930.98443254
entropy T*S EENTRO = -0.02104657
eigenvalues EBANDS = -2593.82113129
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24390996 eV
energy without entropy = -444.22286339 energy(sigma->0) = -444.23689443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2062243E-02 (-0.4265432E-03)
number of electron 325.9999728 magnetization
augmentation part 9.1865172 magnetization
Broyden mixing:
rms(total) = 0.15809E-01 rms(broyden)= 0.15788E-01
rms(prec ) = 0.17272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0078
2.7882 2.2461 1.6598 0.9155 0.9155 0.8999 0.8999 0.9216 0.9216 0.5996
0.5996 0.6089 0.4445 0.3598 0.3356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.27274073
-Hartree energ DENC = -37768.53341337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63129085
PAW double counting = 34636.22438933 -33966.72227491
entropy T*S EENTRO = -0.02175296
eigenvalues EBANDS = -2593.97882608
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24597220 eV
energy without entropy = -444.22421924 energy(sigma->0) = -444.23872121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.6351867E-03 (-0.3858319E-04)
number of electron 325.9999728 magnetization
augmentation part 9.1868258 magnetization
Broyden mixing:
rms(total) = 0.15247E-01 rms(broyden)= 0.15246E-01
rms(prec ) = 0.16660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0716
3.0227 2.2933 2.0136 0.9937 0.9937 0.8774 0.8774 0.8994 0.8994 0.8298
0.8298 0.5999 0.5999 0.6126 0.3596 0.4431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.27274073
-Hartree energ DENC = -37768.51946502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63888963
PAW double counting = 34645.23707295 -33975.73765205
entropy T*S EENTRO = -0.02187675
eigenvalues EBANDS = -2593.99819109
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24660739 eV
energy without entropy = -444.22473064 energy(sigma->0) = -444.23931514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1457044E-02 (-0.3453265E-04)
number of electron 325.9999728 magnetization
augmentation part 9.1872693 magnetization
Broyden mixing:
rms(total) = 0.94969E-02 rms(broyden)= 0.94889E-02
rms(prec ) = 0.10478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1257
3.4345 2.5241 1.9487 1.3495 1.1194 1.1194 0.8999 0.8999 0.5996 0.5996
0.8558 0.8558 0.8448 0.3596 0.4430 0.6105 0.6731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.27274073
-Hartree energ DENC = -37768.52757606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65538625
PAW double counting = 34660.11420047 -33990.62005460
entropy T*S EENTRO = -0.02146839
eigenvalues EBANDS = -2594.00316705
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24806443 eV
energy without entropy = -444.22659604 energy(sigma->0) = -444.24090830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1767999E-02 (-0.6464119E-04)
number of electron 325.9999728 magnetization
augmentation part 9.1890358 magnetization
Broyden mixing:
rms(total) = 0.45621E-02 rms(broyden)= 0.45136E-02
rms(prec ) = 0.51624E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1570
3.6301 2.6149 1.8467 1.8467 1.1020 1.1020 0.8883 0.8883 0.9104 0.9104
0.5998 0.5998 0.9588 0.7555 0.7555 0.6138 0.3596 0.4430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.27274073
-Hartree energ DENC = -37768.23986087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65723395
PAW double counting = 34660.65793925 -33991.16527780
entropy T*S EENTRO = -0.02111210
eigenvalues EBANDS = -2594.29336980
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24983243 eV
energy without entropy = -444.22872033 energy(sigma->0) = -444.24279506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.7996111E-03 (-0.3288432E-04)
number of electron 325.9999728 magnetization
augmentation part 9.1906513 magnetization
Broyden mixing:
rms(total) = 0.47443E-02 rms(broyden)= 0.47396E-02
rms(prec ) = 0.52835E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1690
4.1093 2.6013 1.7742 1.2827 1.2827 0.8968 0.8968 1.2125 1.2125 0.5997
0.5997 0.8602 0.8602 0.9022 0.9022 0.8007 0.6136 0.3596 0.4430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.27274073
-Hartree energ DENC = -37767.85102032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64762118
PAW double counting = 34653.88642980 -33984.39215496
entropy T*S EENTRO = -0.02093740
eigenvalues EBANDS = -2594.67518529
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25063204 eV
energy without entropy = -444.22969464 energy(sigma->0) = -444.24365291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.4955053E-03 (-0.8624070E-05)
number of electron 325.9999728 magnetization
augmentation part 9.1905618 magnetization
Broyden mixing:
rms(total) = 0.42245E-02 rms(broyden)= 0.42239E-02
rms(prec ) = 0.46990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2245
4.4503 2.6280 2.3110 1.6114 1.6114 1.2180 0.8971 0.8971 0.9772 0.9772
0.9620 0.9620 0.5997 0.5997 0.7983 0.7983 0.3596 0.4430 0.7747 0.6137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.27274073
-Hartree energ DENC = -37767.70850337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64910840
PAW double counting = 34658.83923834 -33989.34516884
entropy T*S EENTRO = -0.02092537
eigenvalues EBANDS = -2594.81949164
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25112755 eV
energy without entropy = -444.23020218 energy(sigma->0) = -444.24415242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.3544336E-03 (-0.7059879E-05)
number of electron 325.9999728 magnetization
augmentation part 9.1900375 magnetization
Broyden mixing:
rms(total) = 0.25015E-02 rms(broyden)= 0.24957E-02
rms(prec ) = 0.27085E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2469
5.0995 2.4957 2.4957 1.6321 1.6321 1.1812 1.1812 0.8958 0.8958 0.5997
0.5997 0.8738 0.8738 0.9023 0.9023 0.9705 0.3596 0.4430 0.7684 0.7684
0.6139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.27274073
-Hartree energ DENC = -37767.52457833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64826313
PAW double counting = 34662.73650045 -33993.24184072
entropy T*S EENTRO = -0.02113226
eigenvalues EBANDS = -2595.00330919
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25148198 eV
energy without entropy = -444.23034973 energy(sigma->0) = -444.24443790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.2047226E-03 (-0.2370065E-05)
number of electron 325.9999728 magnetization
augmentation part 9.1896167 magnetization
Broyden mixing:
rms(total) = 0.24315E-02 rms(broyden)= 0.24288E-02
rms(prec ) = 0.25820E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2876
5.4636 2.6812 2.6812 1.4254 1.4254 1.5721 1.5721 0.8977 0.8977 0.9501
0.9501 0.5997 0.5997 1.0732 0.8865 0.8865 0.3596 0.4430 0.7891 0.7891
0.6139 0.7713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.27274073
-Hartree energ DENC = -37767.41014785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64861673
PAW double counting = 34663.66342043 -33994.16960533
entropy T*S EENTRO = -0.02119093
eigenvalues EBANDS = -2595.11739469
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25168670 eV
energy without entropy = -444.23049577 energy(sigma->0) = -444.24462306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.1138046E-03 (-0.2048930E-05)
number of electron 325.9999728 magnetization
augmentation part 9.1893850 magnetization
Broyden mixing:
rms(total) = 0.17234E-02 rms(broyden)= 0.17212E-02
rms(prec ) = 0.17986E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3577
6.3856 3.2516 2.3988 2.1395 1.5414 1.5414 1.2537 0.8951 0.8951 0.5997
0.5997 1.0331 1.0331 0.9689 0.9689 0.3596 0.4430 0.8661 0.8661 0.8602
0.8602 0.8524 0.6138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.27274073
-Hartree energ DENC = -37767.28388318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64638706
PAW double counting = 34661.17243303 -33991.67881371
entropy T*S EENTRO = -0.02133166
eigenvalues EBANDS = -2595.24120698
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25180051 eV
energy without entropy = -444.23046885 energy(sigma->0) = -444.24468996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.6425511E-04 (-0.1881771E-05)
number of electron 325.9999728 magnetization
augmentation part 9.1893075 magnetization
Broyden mixing:
rms(total) = 0.12418E-02 rms(broyden)= 0.12405E-02
rms(prec ) = 0.13119E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3899
7.0284 3.2549 2.3855 2.3855 1.4738 1.4738 1.6048 1.1827 1.1827 0.8949
0.8949 0.9665 0.9665 0.5997 0.5997 0.8783 0.8783 0.3596 0.4430 0.8193
0.8193 0.6138 0.8640 0.7866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.27274073
-Hartree energ DENC = -37767.17951077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64489907
PAW double counting = 34658.88467353 -33989.39091822
entropy T*S EENTRO = -0.02142524
eigenvalues EBANDS = -2595.34419807
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25186476 eV
energy without entropy = -444.23043953 energy(sigma->0) = -444.24472302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1585776E-04 (-0.3874742E-06)
number of electron 325.9999728 magnetization
augmentation part 9.1893164 magnetization
Broyden mixing:
rms(total) = 0.94373E-03 rms(broyden)= 0.94363E-03
rms(prec ) = 0.10019E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4022
7.3642 3.5440 2.6569 2.1814 1.4422 1.4422 1.3004 1.3004 0.8955 0.8955
0.9965 0.9965 1.1863 0.5997 0.5997 1.0193 1.0193 0.3596 0.4430 0.8718
0.8718 0.6138 0.8389 0.8085 0.8085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.27274073
-Hartree energ DENC = -37767.14446206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64496446
PAW double counting = 34658.22187294 -33988.72786700
entropy T*S EENTRO = -0.02140323
eigenvalues EBANDS = -2595.37960068
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25188062 eV
energy without entropy = -444.23047739 energy(sigma->0) = -444.24474621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.1035161E-04 (-0.4502755E-06)
number of electron 325.9999728 magnetization
augmentation part 9.1893983 magnetization
Broyden mixing:
rms(total) = 0.44176E-03 rms(broyden)= 0.44070E-03
rms(prec ) = 0.47355E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3866
7.4115 3.5922 2.6435 2.1227 1.6682 1.4251 1.4251 1.2146 1.2146 0.8951
0.8951 0.9902 0.9902 0.5997 0.5997 0.9845 0.9845 0.8936 0.8936 0.3596
0.4430 0.8025 0.8025 0.6138 0.8221 0.7651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.27274073
-Hartree energ DENC = -37767.11499313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64479054
PAW double counting = 34657.25285497 -33987.75861034
entropy T*S EENTRO = -0.02137114
eigenvalues EBANDS = -2595.40917681
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25189097 eV
energy without entropy = -444.23051983 energy(sigma->0) = -444.24476726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3613321E-05 (-0.1252023E-06)
number of electron 325.9999728 magnetization
augmentation part 9.1893983 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23076.27274073
-Hartree energ DENC = -37767.10279190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64471536
PAW double counting = 34656.83053391 -33987.33628477
entropy T*S EENTRO = -0.02135768
eigenvalues EBANDS = -2595.42132444
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25189459 eV
energy without entropy = -444.23053691 energy(sigma->0) = -444.24477536
--------------------------------------------------------------------------------------------------------
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 -89.7055 2 -89.7459 3 -89.7033 4 -89.7209 5 -89.8870
6 -89.8651 7 -89.5725 8 -90.0461 9 -89.5825 10 -90.0385
11 -90.9174 12 -89.6773 13 -89.7295 14 -89.6911 15 -89.7871
16 -89.8369 17 -89.9337 18 -89.7052 19 -90.0332 20 -89.7352
21 -90.0438 22 -89.7035 23 -89.7594 24 -89.7076 25 -89.7118
26 -90.0170 27 -89.8929 28 -89.5594 29 -90.0484 30 -89.5792
31 -90.0419 32 -89.6806 33 -89.7314 34 -89.6854 35 -89.7758
36 -89.8251 37 -90.0433 38 -89.7424 39 -90.0329 40 -89.7527
41 -90.0444 42 -90.8462 43 -76.6678 44 -76.6945 45 -76.8355
46 -76.8386 47 -76.5952 48 -75.9181 49 -76.8385 50 -76.8395
51 -76.4066 52 -76.6823 53 -76.8317 54 -76.8379 55 -76.6314
56 -76.7616 57 -76.8396 58 -76.8335 59 -39.8624 60 -40.1436
61 -40.1751 62 -39.7702 63 -40.6276 64 -40.1722 65 -40.1474
66 -40.3008 67 -39.7926 68 -40.1515 69 -40.1714 70 -39.7806
71 -40.1742 72 -40.1415 73 -38.4084 74 -69.6849 75 -81.0601
76 -80.7219 77 -80.8648 78 -81.3250 79 -77.8555 80 -79.3292
E-fermi : -0.6598 XC(G=0): -5.5294 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6591 2.00000
2 -25.4426 2.00000
3 -24.8969 2.00000
4 -24.7915 2.00000
5 -22.6802 2.00000
6 -22.0791 2.00000
7 -21.5770 2.00000
8 -21.5338 2.00000
9 -21.4586 2.00000
10 -21.0467 2.00000
11 -21.0455 2.00000
12 -21.0432 2.00000
13 -21.0398 2.00000
14 -20.8980 2.00000
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16 -20.8100 2.00000
17 -20.6448 2.00000
18 -20.6378 2.00000
19 -20.6068 2.00000
20 -20.5459 2.00000
21 -20.2903 2.00000
22 -20.1066 2.00000
23 -16.0264 2.00000
24 -12.2411 2.00000
25 -11.5732 2.00000
26 -11.2564 2.00000
27 -11.1619 2.00000
28 -10.8714 2.00000
29 -10.8332 2.00000
30 -10.6098 2.00000
31 -10.5420 2.00000
32 -10.3572 2.00000
33 -10.3411 2.00000
34 -10.2074 2.00000
35 -10.1949 2.00000
36 -10.1036 2.00000
37 -10.0902 2.00000
38 -9.9671 2.00000
39 -9.9216 2.00000
40 -9.9129 2.00000
41 -9.6517 2.00000
42 -9.5802 2.00000
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44 -9.4839 2.00000
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47 -9.2251 2.00000
48 -9.0259 2.00000
49 -8.9554 2.00000
50 -8.8271 2.00000
51 -8.7505 2.00000
52 -8.6194 2.00000
53 -8.5731 2.00000
54 -8.4041 2.00000
55 -8.2701 2.00000
56 -8.2095 2.00000
57 -8.0411 2.00000
58 -7.8874 2.00000
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60 -7.6721 2.00000
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62 -7.5202 2.00000
63 -7.5028 2.00000
64 -7.4620 2.00000
65 -7.3412 2.00000
66 -7.2385 2.00000
67 -7.1736 2.00000
68 -7.0255 2.00000
69 -6.9439 2.00000
70 -6.8663 2.00000
71 -6.8518 2.00000
72 -6.7794 2.00000
73 -6.7122 2.00000
74 -6.6925 2.00000
75 -6.6138 2.00000
76 -6.5733 2.00000
77 -6.4502 2.00000
78 -6.2821 2.00000
79 -6.2567 2.00000
80 -6.2018 2.00000
81 -6.0986 2.00000
82 -6.0155 2.00000
83 -5.9110 2.00000
84 -5.7852 2.00000
85 -5.7352 2.00000
86 -5.6915 2.00000
87 -5.6141 2.00000
88 -5.5862 2.00000
89 -5.5606 2.00000
90 -5.5258 2.00000
91 -5.4355 2.00000
92 -5.3649 2.00000
93 -5.3299 2.00000
94 -5.2228 2.00000
95 -5.1007 2.00000
96 -5.0433 2.00000
97 -4.9511 2.00000
98 -4.9305 2.00000
99 -4.8693 2.00000
100 -4.8626 2.00000
101 -4.8585 2.00000
102 -4.7654 2.00000
103 -4.7006 2.00000
104 -4.6692 2.00000
105 -4.5915 2.00000
106 -4.5584 2.00000
107 -4.5427 2.00000
108 -4.5272 2.00000
109 -4.5139 2.00000
110 -4.4609 2.00000
111 -4.4376 2.00000
112 -4.3520 2.00000
113 -4.3246 2.00000
114 -4.2866 2.00000
115 -4.2616 2.00000
116 -4.2539 2.00000
117 -4.1431 2.00000
118 -4.0538 2.00000
119 -4.0158 2.00000
120 -3.9817 2.00000
121 -3.9668 2.00000
122 -3.8332 2.00000
123 -3.7459 2.00000
124 -3.6438 2.00000
125 -3.6077 2.00000
126 -3.5923 2.00000
127 -3.5547 2.00000
128 -3.4854 2.00000
129 -3.4055 2.00000
130 -3.3878 2.00000
131 -3.3615 2.00000
132 -3.3079 2.00000
133 -3.2946 2.00000
134 -3.1746 2.00000
135 -3.0675 2.00000
136 -3.0185 2.00000
137 -2.9664 2.00000
138 -2.5861 2.00000
139 -2.5253 2.00000
140 -2.5083 2.00000
141 -2.4084 2.00000
142 -2.3309 2.00000
143 -2.2076 2.00000
144 -2.2052 2.00000
145 -2.1971 2.00000
146 -2.1699 2.00000
147 -2.1199 2.00000
148 -2.1087 2.00000
149 -2.1034 2.00000
150 -2.0954 2.00000
151 -2.0328 2.00000
152 -1.9891 2.00000
153 -1.9705 2.00000
154 -1.8366 2.00000
155 -1.8162 2.00000
156 -1.7190 2.00000
157 -1.6570 2.00000
158 -1.6181 2.00000
159 -1.5374 2.00000
160 -1.3139 2.00004
161 -1.1436 2.00330
162 -0.8660 2.05614
163 -0.5891 0.44109
164 -0.5441 0.18011
165 0.4257 -0.00000
166 0.7488 -0.00000
167 0.7558 -0.00000
168 0.8203 -0.00000
169 0.8265 -0.00000
170 0.8296 -0.00000
171 0.9917 -0.00000
172 1.0256 -0.00000
173 1.0681 -0.00000
174 1.1119 -0.00000
175 1.1706 -0.00000
176 1.3182 -0.00000
177 1.3487 -0.00000
178 1.4976 -0.00000
179 1.6399 -0.00000
180 1.6994 -0.00000
181 1.7933 -0.00000
182 1.8126 -0.00000
183 2.1863 -0.00000
184 2.1934 -0.00000
185 2.2662 -0.00000
186 2.3408 -0.00000
187 2.3465 -0.00000
188 2.3942 -0.00000
189 2.5184 -0.00000
190 2.5444 -0.00000
191 2.5865 -0.00000
192 2.6028 -0.00000
193 2.6298 -0.00000
194 2.6470 -0.00000
195 2.6642 -0.00000
196 2.9250 -0.00000
197 2.9330 -0.00000
198 3.0026 -0.00000
199 3.1014 -0.00000
200 3.2577 -0.00000
201 3.2889 -0.00000
202 3.3053 -0.00000
203 3.3095 -0.00000
204 3.3309 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.6576 2.00000
2 -25.4427 2.00000
3 -24.8966 2.00000
4 -24.7908 2.00000
5 -22.6793 2.00000
6 -22.0784 2.00000
7 -21.4203 2.00000
8 -21.4179 2.00000
9 -21.3872 2.00000
10 -21.3849 2.00000
11 -21.2931 2.00000
12 -21.2726 2.00000
13 -20.8082 2.00000
14 -20.7275 2.00000
15 -20.7251 2.00000
16 -20.6877 2.00000
17 -20.6848 2.00000
18 -20.6525 2.00000
19 -20.6324 2.00000
20 -20.4639 2.00000
21 -20.4344 2.00000
22 -20.1081 2.00000
23 -16.0255 2.00000
24 -11.7147 2.00000
25 -11.7067 2.00000
26 -11.1028 2.00000
27 -11.0876 2.00000
28 -10.9128 2.00000
29 -10.8285 2.00000
30 -10.7036 2.00000
31 -10.6968 2.00000
32 -10.6666 2.00000
33 -10.5382 2.00000
34 -10.4485 2.00000
35 -10.4147 2.00000
36 -10.2626 2.00000
37 -10.1812 2.00000
38 -10.1643 2.00000
39 -10.1395 2.00000
40 -9.7520 2.00000
41 -9.6331 2.00000
42 -9.5747 2.00000
43 -9.4749 2.00000
44 -9.4343 2.00000
45 -9.3425 2.00000
46 -9.2651 2.00000
47 -9.2573 2.00000
48 -9.2471 2.00000
49 -9.1707 2.00000
50 -8.7703 2.00000
51 -8.5773 2.00000
52 -8.5411 2.00000
53 -8.3324 2.00000
54 -8.3265 2.00000
55 -8.2530 2.00000
56 -8.1717 2.00000
57 -8.1408 2.00000
58 -7.9183 2.00000
59 -7.7529 2.00000
60 -7.5268 2.00000
61 -7.4027 2.00000
62 -7.4018 2.00000
63 -7.3596 2.00000
64 -7.3238 2.00000
65 -7.2663 2.00000
66 -7.2592 2.00000
67 -7.1915 2.00000
68 -7.1594 2.00000
69 -6.8649 2.00000
70 -6.7544 2.00000
71 -6.6442 2.00000
72 -6.5406 2.00000
73 -6.5322 2.00000
74 -6.3900 2.00000
75 -6.2756 2.00000
76 -6.1627 2.00000
77 -6.0686 2.00000
78 -5.9792 2.00000
79 -5.9488 2.00000
80 -5.8774 2.00000
81 -5.8262 2.00000
82 -5.8113 2.00000
83 -5.7665 2.00000
84 -5.7396 2.00000
85 -5.6759 2.00000
86 -5.6322 2.00000
87 -5.4900 2.00000
88 -5.4604 2.00000
89 -5.3398 2.00000
90 -5.3167 2.00000
91 -5.3058 2.00000
92 -5.2394 2.00000
93 -5.2297 2.00000
94 -5.2251 2.00000
95 -5.2009 2.00000
96 -5.1284 2.00000
97 -5.0712 2.00000
98 -5.0463 2.00000
99 -4.9784 2.00000
100 -4.9293 2.00000
101 -4.8710 2.00000
102 -4.8586 2.00000
103 -4.8204 2.00000
104 -4.7912 2.00000
105 -4.7707 2.00000
106 -4.7237 2.00000
107 -4.7011 2.00000
108 -4.5988 2.00000
109 -4.4988 2.00000
110 -4.4834 2.00000
111 -4.4634 2.00000
112 -4.4035 2.00000
113 -4.3700 2.00000
114 -4.3535 2.00000
115 -4.3172 2.00000
116 -4.2247 2.00000
117 -4.1740 2.00000
118 -4.1380 2.00000
119 -4.0612 2.00000
120 -4.0472 2.00000
121 -3.9152 2.00000
122 -3.8972 2.00000
123 -3.8420 2.00000
124 -3.8230 2.00000
125 -3.7722 2.00000
126 -3.7060 2.00000
127 -3.6561 2.00000
128 -3.5907 2.00000
129 -3.5499 2.00000
130 -3.4449 2.00000
131 -3.3876 2.00000
132 -3.3088 2.00000
133 -3.2515 2.00000
134 -3.2443 2.00000
135 -3.1943 2.00000
136 -3.1374 2.00000
137 -3.1072 2.00000
138 -2.9932 2.00000
139 -2.9740 2.00000
140 -2.9523 2.00000
141 -2.9423 2.00000
142 -2.8798 2.00000
143 -2.7962 2.00000
144 -2.7222 2.00000
145 -2.6019 2.00000
146 -2.5341 2.00000
147 -2.4776 2.00000
148 -2.2007 2.00000
149 -2.1938 2.00000
150 -2.1135 2.00000
151 -2.0944 2.00000
152 -2.0894 2.00000
153 -2.0656 2.00000
154 -2.0349 2.00000
155 -1.9109 2.00000
156 -1.9036 2.00000
157 -1.8157 2.00000
158 -1.7898 2.00000
159 -1.7657 2.00000
160 -1.7312 2.00000
161 -1.6426 2.00000
162 -1.5934 2.00000
163 -1.5704 2.00000
164 -0.5862 0.42156
165 0.4946 -0.00000
166 0.4988 -0.00000
167 0.9597 -0.00000
168 0.9597 -0.00000
169 1.6534 -0.00000
170 1.6818 -0.00000
171 1.7190 -0.00000
172 1.7347 -0.00000
173 1.7546 -0.00000
174 1.7690 -0.00000
175 1.9117 -0.00000
176 1.9159 -0.00000
177 2.0969 -0.00000
178 2.1180 -0.00000
179 2.2849 -0.00000
180 2.3048 -0.00000
181 2.3718 -0.00000
182 2.3875 -0.00000
183 2.4846 -0.00000
184 2.4916 -0.00000
185 2.5024 -0.00000
186 2.5141 -0.00000
187 2.5228 -0.00000
188 2.5294 -0.00000
189 2.7097 -0.00000
190 2.7242 -0.00000
191 2.7587 -0.00000
192 2.7959 -0.00000
193 2.9349 -0.00000
194 2.9636 -0.00000
195 3.4458 -0.00000
196 3.4561 -0.00000
197 3.5211 -0.00000
198 3.5455 -0.00000
199 3.5981 -0.00000
200 3.6107 -0.00000
201 3.6256 -0.00000
202 3.6485 -0.00000
203 3.7131 -0.00000
204 3.7580 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.6587 2.00000
2 -25.4420 2.00000
3 -24.8965 2.00000
4 -24.7910 2.00000
5 -22.6798 2.00000
6 -22.0784 2.00000
7 -21.5600 2.00000
8 -21.5517 2.00000
9 -21.4582 2.00000
10 -21.0462 2.00000
11 -21.0449 2.00000
12 -21.0437 2.00000
13 -21.0400 2.00000
14 -20.8979 2.00000
15 -20.8220 2.00000
16 -20.8120 2.00000
17 -20.6433 2.00000
18 -20.6370 2.00000
19 -20.5843 2.00000
20 -20.5666 2.00000
21 -20.2890 2.00000
22 -20.1075 2.00000
23 -16.0263 2.00000
24 -11.9869 2.00000
25 -11.9671 2.00000
26 -11.3606 2.00000
27 -11.3315 2.00000
28 -10.7625 2.00000
29 -10.6720 2.00000
30 -10.4440 2.00000
31 -10.3234 2.00000
32 -10.2087 2.00000
33 -10.1986 2.00000
34 -10.1528 2.00000
35 -10.0797 2.00000
36 -10.0592 2.00000
37 -10.0403 2.00000
38 -10.0097 2.00000
39 -9.9780 2.00000
40 -9.9293 2.00000
41 -9.9207 2.00000
42 -9.6662 2.00000
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44 -9.5372 2.00000
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49 -9.1201 2.00000
50 -8.8491 2.00000
51 -8.7066 2.00000
52 -8.6510 2.00000
53 -8.6417 2.00000
54 -8.3864 2.00000
55 -8.2413 2.00000
56 -8.1336 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 29035.34764-34510.42240 28551.28180 143.40441 -65.00446 -27.67873
Hartree 33474.78621-28229.09148 32521.30366 87.64261 -43.53980 -6.91350
E(xc) -1328.34411 -1329.15504 -1327.28171 0.17894 -0.08538 -0.10114
Local -66774.25538 58483.28200-65300.51240 -230.92707 94.78775 27.35297
n-local 896.93252 905.73139 908.48430 1.82796 -1.92754 1.13854
augment -22.85954 -21.24286 -23.85233 -0.53311 1.78557 1.60654
Kinetic 4574.51318 4535.63992 4504.23019 -4.09737 17.31600 3.14746
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.6771652 -20.7018239 -21.7898195 -2.5036308 3.3321343 -1.4478626
in kB 0.5158355 -15.7697633 -16.5985518 -1.9071588 2.5382773 -1.1029197
external PRESSURE = -10.6174932 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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0.262E+02 0.626E+03 -.499E+02 -.500E+02 -.647E+03 0.564E+02 0.239E+02 0.209E+02 -.650E+01 0.743E-04 -.440E-03 -.366E-03
-.426E+01 -.430E+03 0.957E+01 0.265E+02 0.451E+03 -.163E+02 -.222E+02 -.210E+02 0.665E+01 0.609E-04 0.977E-03 0.375E-03
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0.263E+02 0.625E+03 0.505E+02 -.501E+02 -.646E+03 -.569E+02 0.239E+02 0.209E+02 0.639E+01 0.687E-04 -.380E-03 0.448E-03
0.260E+02 0.620E+03 -.503E+02 -.497E+02 -.640E+03 0.562E+02 0.237E+02 0.204E+02 -.587E+01 0.779E-04 0.524E-03 0.158E-03
0.417E+02 -.305E+03 0.490E+02 -.693E+02 0.304E+03 -.281E+02 0.276E+02 0.904E+00 -.210E+02 -.253E-03 0.112E-02 0.131E-03
-.464E+02 -.443E+03 -.239E+02 0.686E+02 0.463E+03 0.290E+02 -.222E+02 -.204E+02 -.502E+01 -.324E-04 0.949E-03 0.333E-03
0.259E+02 0.623E+03 0.501E+02 -.495E+02 -.644E+03 -.563E+02 0.236E+02 0.209E+02 0.624E+01 0.454E-04 0.459E-03 -.259E-03
0.261E+02 0.625E+03 -.499E+02 -.499E+02 -.646E+03 0.563E+02 0.238E+02 0.209E+02 -.648E+01 0.673E-04 -.446E-03 -.363E-03
-.429E+02 -.450E+03 0.691E+01 0.649E+02 0.472E+03 -.137E+02 -.220E+02 -.214E+02 0.679E+01 -.327E-04 0.713E-03 0.461E-03
-.177E+01 -.198E+03 -.162E+02 -.781E+00 0.192E+03 -.120E+01 0.254E+01 0.653E+01 0.176E+02 -.544E-03 0.206E-02 -.101E-02
0.261E+02 0.625E+03 0.507E+02 -.499E+02 -.646E+03 -.571E+02 0.238E+02 0.209E+02 0.642E+01 0.620E-04 -.372E-03 0.456E-03
0.260E+02 0.621E+03 -.504E+02 -.497E+02 -.642E+03 0.564E+02 0.237E+02 0.206E+02 -.595E+01 0.540E-04 0.497E-03 0.149E-03
0.402E+02 -.861E+02 0.308E+02 -.453E+02 0.871E+02 -.352E+02 0.506E+01 -.941E+00 0.444E+01 0.120E-03 0.601E-04 0.153E-03
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.356E+02 -.527E+01 0.819E+00 -.467E+01 -.492E-05 0.105E-03 -.286E-04
-.417E+02 0.110E+03 0.312E+02 0.470E+02 -.111E+03 -.359E+02 -.530E+01 0.868E+00 0.470E+01 0.146E-04 -.650E-04 -.225E-04
0.408E+02 -.846E+02 -.286E+02 -.458E+02 0.856E+02 0.329E+02 0.504E+01 -.101E+01 -.439E+01 -.288E-04 0.925E-04 0.107E-03
0.404E+02 -.124E+03 0.117E+02 -.468E+02 0.132E+03 -.174E+02 0.478E+01 -.692E+01 0.467E+01 0.190E-03 -.368E-04 -.311E-04
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.529E+01 0.862E+00 -.470E+01 0.116E-04 -.605E-04 0.401E-04
-.412E+02 0.109E+03 0.303E+02 0.465E+02 -.110E+03 -.350E+02 -.528E+01 0.875E+00 0.465E+01 0.227E-04 0.104E-03 -.114E-04
-.345E+02 -.116E+03 0.226E+02 0.399E+02 0.122E+03 -.228E+02 -.550E+01 -.584E+01 0.631E-01 -.128E-03 -.264E-04 0.206E-04
0.369E+02 -.826E+02 0.287E+02 -.420E+02 0.835E+02 -.329E+02 0.507E+01 -.924E+00 0.430E+01 0.851E-04 0.935E-04 0.131E-03
-.413E+02 0.110E+03 -.310E+02 0.465E+02 -.110E+03 0.357E+02 -.528E+01 0.829E+00 -.468E+01 0.244E-04 0.995E-04 -.612E-05
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.870E+00 0.470E+01 0.383E-04 -.678E-04 -.443E-04
0.339E+02 -.840E+02 -.330E+02 -.388E+02 0.849E+02 0.373E+02 0.494E+01 -.912E+00 -.441E+01 -.926E-04 0.834E-04 0.142E-03
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.860E+00 -.470E+01 0.151E-04 -.641E-04 0.404E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.841E+00 0.466E+01 0.125E-04 0.104E-03 -.104E-04
0.857E+01 -.551E+02 -.833E+01 -.795E+01 0.470E+02 0.688E+01 -.778E+00 0.775E+01 0.148E+01 0.146E-03 -.988E-03 -.260E-03
0.302E+02 -.468E+03 -.652E+02 -.373E+02 0.478E+03 0.717E+02 0.754E+01 -.105E+02 -.751E+01 0.181E-03 0.105E-02 -.512E-03
-.217E+03 -.766E+03 -.755E+02 0.262E+03 0.781E+03 0.679E+02 -.445E+02 -.148E+02 0.762E+01 -.153E-02 -.154E-03 -.132E-02
0.328E+02 -.759E+03 0.362E+03 -.315E+02 0.779E+03 -.406E+03 -.114E+01 -.204E+02 0.444E+02 0.687E-03 0.223E-04 0.180E-02
0.527E+02 -.786E+03 -.335E+03 -.659E+02 0.803E+03 0.379E+03 0.131E+02 -.174E+02 -.442E+02 -.774E-03 -.266E-03 -.187E-02
0.204E+03 -.742E+03 0.160E+02 -.244E+03 0.754E+03 -.364E+01 0.392E+02 -.114E+02 -.122E+02 0.155E-02 0.434E-03 0.367E-03
0.668E+02 -.889E+03 -.106E+03 -.713E+02 0.939E+03 0.114E+03 0.404E+01 -.486E+02 -.720E+01 0.227E-03 -.277E-02 -.972E-03
-.197E+03 -.843E+03 0.262E+03 0.204E+03 0.854E+03 -.271E+03 -.691E+01 -.123E+02 0.100E+02 -.244E-02 -.284E-02 0.401E-02
-----------------------------------------------------------------------------------------------
-.934E+02 0.388E+02 0.363E+02 0.568E-13 0.682E-12 0.568E-13 0.935E+02 -.388E+02 -.363E+02 -.158E-02 0.154E-01 0.190E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50337 7.78392 0.68215 0.000948 -0.000553 0.002265
6.50726 9.75593 4.81726 0.009358 -0.012265 0.003394
0.75521 7.77993 2.08853 0.001831 -0.005977 0.002128
0.75726 9.70712 3.44375 -0.004326 0.002297 -0.007321
6.56955 13.71329 4.72729 -0.008091 0.247311 0.213518
0.78931 13.60978 3.32448 0.001096 0.000643 -0.034792
6.49663 11.61562 0.71543 -0.011840 -0.018910 0.034005
6.47550 5.81151 4.79067 0.005257 0.014536 -0.004756
0.76023 11.60931 2.08500 -0.002385 0.007782 -0.028830
0.72737 5.79298 3.40293 0.002504 0.010433 0.007293
2.57025 16.64075 5.66826 0.323821 0.013295 -0.335627
6.50566 7.79648 6.11985 0.003397 -0.004541 -0.000081
6.50785 9.72381 10.17641 0.000168 0.011908 0.013428
0.75677 7.81435 7.52095 0.002070 -0.006849 0.001204
0.76493 9.79732 8.80581 -0.003083 -0.041725 0.004189
6.51972 13.60045 10.28901 -0.222119 0.065103 0.060807
0.76110 13.63485 8.95588 0.112914 2.561164 -1.036070
6.51864 11.75386 6.08644 -0.015569 -0.000910 0.025770
6.47575 5.79203 10.21515 0.003378 0.012398 -0.011670
0.76528 11.77890 7.49314 -0.024340 -0.174858 -0.103076
0.72908 5.81734 8.83244 0.004643 0.010322 0.008399
2.67143 7.78386 0.68325 0.001809 -0.001236 0.000979
2.67768 9.74371 4.80997 -0.012429 -0.000106 0.005006
4.58790 7.78642 2.08770 0.001001 -0.000869 0.007537
4.59500 9.71501 3.44374 0.004293 -0.002721 0.015920
2.70042 13.64418 4.69109 0.036457 0.391470 0.201245
4.64537 13.66729 3.36523 0.013618 -0.032270 -0.105736
2.69505 11.61122 0.73047 0.003202 0.002992 0.025476
2.64330 5.80480 4.78911 0.003667 0.017103 -0.006070
4.60369 11.64580 2.13038 0.010473 -0.052298 -0.071417
4.55970 5.79825 3.40318 0.005050 0.014124 0.007782
2.66992 7.78887 6.11933 0.002363 -0.000413 -0.003810
2.68224 9.72533 10.18078 -0.001041 0.012150 0.018335
4.58762 7.80264 7.51356 0.002790 -0.001708 0.002849
4.59455 9.77727 8.80238 0.000564 0.003575 -0.012216
2.68709 13.59363 10.30778 0.043324 0.090824 -0.000649
4.58845 13.67683 8.91745 -0.052541 0.107785 0.019128
2.68495 11.72880 6.09490 0.006254 0.026316 0.058371
2.64425 5.79205 10.21639 0.005244 0.011331 -0.010551
4.60241 11.76096 7.49275 0.007894 0.018472 0.004126
4.55953 5.81118 8.83166 0.005269 0.010934 0.006286
4.62776 16.71326 8.05586 -0.096687 0.152278 -0.464649
2.65508 14.99881 5.67588 0.330378 0.155938 -0.440671
0.86162 14.93290 2.28480 -0.042559 0.005283 0.007588
2.55986 4.50549 5.86227 0.000242 -0.008381 0.004745
0.64240 4.48486 2.34066 -0.003586 -0.016604 -0.009261
2.77691 14.92095 0.50308 -0.009659 -0.079633 -0.030474
0.91338 15.22540 8.25069 1.823905 -3.577330 2.193223
2.55927 4.48741 0.44529 -0.004290 -0.015918 0.006134
0.64507 4.53298 7.74210 -0.004678 -0.017792 -0.007835
6.56642 15.03959 5.73854 -0.029889 -0.161675 -0.180214
4.71686 14.94711 2.27259 -0.097883 0.006417 0.094949
6.39036 4.51433 5.86622 -0.001642 -0.011789 0.005366
4.47653 4.49088 2.33952 -0.002376 -0.008967 -0.005350
6.60763 14.93507 0.47670 0.014017 -0.053512 -0.023034
4.53884 15.09096 8.04238 -0.019169 -0.196612 0.142229
6.39174 4.48770 0.44435 -0.003764 -0.014054 0.006989
4.47509 4.52405 7.74470 -0.002565 -0.018156 -0.008862
0.09487 15.03685 1.63187 0.025777 -0.020915 0.020339
7.15067 4.43037 6.51840 0.003036 0.003758 -0.001544
1.40097 4.39480 1.68902 0.003293 0.002762 -0.001043
2.00951 15.03508 1.15397 0.031514 -0.008928 -0.051838
0.42383 15.87425 7.79530 -1.678999 1.164687 -0.942245
7.14975 4.39829 1.09698 0.004077 0.000987 -0.000916
1.40684 4.44083 7.09284 0.004824 0.001029 -0.002781
7.25775 15.73582 5.70816 -0.112383 -0.115918 -0.133285
3.93671 15.04989 1.63159 0.041963 -0.037774 0.058022
3.31893 4.42039 6.51532 0.005289 0.004442 -0.002250
5.23467 4.40041 1.68722 0.002559 0.004039 0.001101
5.84510 15.03580 1.13806 0.020988 -0.008556 -0.043531
3.31808 4.39836 1.09681 0.003075 0.002977 0.001207
5.23624 4.43670 7.09381 0.004302 0.000238 -0.001180
3.39644 18.93235 7.02921 -0.164154 -0.353243 0.029416
3.56601 17.39793 6.85670 0.443324 -0.568794 -0.996812
6.13654 17.13820 7.81103 0.222509 0.148473 -0.027542
2.59344 17.22979 4.17923 0.075459 -0.513867 0.327597
4.21364 17.24086 9.49607 -0.045376 0.038876 0.012917
1.05479 16.89198 6.10938 -0.876340 0.337917 0.159257
3.30474 19.85815 7.19641 -0.450325 1.770451 0.783670
4.34846 18.45003 5.53982 0.318900 -1.298193 0.543800
-----------------------------------------------------------------------------------
total drift: 0.039323 0.010519 0.071718
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2518945859 eV
energy without entropy= -444.2305369059 energy(sigma->0) = -444.24477536
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.925 0.057 1.706
2 0.723 0.927 0.061 1.712
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.718
5 0.704 0.920 0.159 1.783
6 0.708 0.932 0.152 1.792
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.148 1.770
9 0.725 0.940 0.060 1.725
10 0.706 0.917 0.149 1.772
11 0.625 0.936 0.471 2.033
12 0.725 0.927 0.057 1.709
13 0.723 0.930 0.062 1.715
14 0.725 0.924 0.057 1.706
15 0.724 0.921 0.060 1.704
16 0.709 0.930 0.152 1.791
17 0.704 0.884 0.136 1.724
18 0.725 0.922 0.056 1.703
19 0.706 0.918 0.149 1.773
20 0.725 0.923 0.057 1.704
21 0.706 0.916 0.149 1.771
22 0.724 0.925 0.057 1.706
23 0.723 0.928 0.061 1.712
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.706 0.913 0.156 1.775
27 0.709 0.923 0.151 1.782
28 0.725 0.941 0.059 1.725
29 0.706 0.916 0.148 1.770
30 0.726 0.937 0.059 1.721
31 0.706 0.916 0.148 1.771
32 0.725 0.927 0.057 1.709
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.923 0.060 1.707
36 0.708 0.927 0.151 1.787
37 0.704 0.909 0.159 1.772
38 0.724 0.924 0.056 1.704
39 0.706 0.918 0.149 1.773
40 0.724 0.919 0.056 1.698
41 0.706 0.916 0.149 1.771
42 0.625 0.953 0.490 2.069
43 1.239 2.954 0.005 4.199
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.934 0.009 4.190
48 1.232 2.956 0.008 4.197
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.244 2.938 0.010 4.191
52 1.246 2.935 0.009 4.190
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.932 0.009 4.189
56 1.237 2.967 0.005 4.210
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.160 0.007 0.001 0.168
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.135 0.006 0.000 0.141
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 0.143 0.008 0.001 0.152
74 1.012 2.034 0.008 3.054
75 1.473 3.755 0.006 5.235
76 1.476 3.742 0.006 5.224
77 1.475 3.748 0.006 5.229
78 1.471 3.768 0.005 5.244
79 1.470 3.767 0.008 5.245
80 1.500 3.582 0.002 5.084
--------------------------------------------------
tot 61.83 110.33 4.96 177.12
total amount of memory used by VASP MPI-rank0 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. 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): 862.518
User time (sec): 860.542
System time (sec): 1.976
Elapsed time (sec): 862.607
Maximum memory used (kb): 1599264.
Average memory used (kb): N/A
Minor page faults: 188376
Major page faults: 0
Voluntary context switches: 9279