./iterations/neb0_image09_iter44_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 18:05:20
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 0.850 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.100 0.308 0.193- 4 2.35 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.860 0.543 0.440- 51 1.63 6 2.38 18 2.38 27 2.38
6 0.104 0.538 0.305- 44 1.68 9 2.35 26 2.37 5 2.38
7 0.848 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.352 0.659 0.518- 76 1.63 80 1.69 43 1.71 74 1.73 78 1.78
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.103 0.543 0.821- 48 1.61 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.561- 2 2.36 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.467 0.690- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.350 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 25 2.35 32 2.35 4 2.36 38 2.37
24 0.600 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.353 0.541 0.434- 43 1.62 6 2.37 27 2.37 38 2.37
27 0.608 0.542 0.311- 52 1.67 26 2.37 30 2.38 5 2.38
28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.461 0.199- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.354 0.537 0.953- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.542 0.819- 56 1.62 40 2.39 36 2.39 16 2.40
38 0.351 0.464 0.560- 23 2.37 26 2.37 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 18 2.38 38 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.588 0.663 0.745- 75 1.60 77 1.60 56 1.66 74 1.68
43 0.337 0.592 0.524- 26 1.62 11 1.71
44 0.113 0.589 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.110 0.605 0.780- 63 0.98 17 1.61
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.00 21 1.69
51 0.875 0.591 0.539- 66 0.99 5 1.63
52 0.617 0.591 0.210- 67 1.01 27 1.67
53 0.835 0.179 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.67
56 0.595 0.597 0.744- 37 1.62 42 1.66
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.00 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.184 0.174 0.156- 46 1.00
62 0.264 0.594 0.107- 47 1.01
63 0.111 0.626 0.703- 48 0.98
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.00
66 0.950 0.622 0.531- 51 0.99
67 0.515 0.596 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.762 0.595 0.106- 55 1.01
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.00
73 0.438 0.753 0.653- 79 0.95
74 0.443 0.689 0.646- 42 1.68 11 1.73
75 0.784 0.681 0.719- 42 1.60
76 0.266 0.683 0.392- 11 1.63
77 0.546 0.679 0.885- 42 1.60
78 0.141 0.662 0.586- 11 1.78
79 0.437 0.791 0.659- 73 0.95
80 0.552 0.659 0.453- 11 1.69
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)
0.849606050 0.307937870 0.062589590
0.850237830 0.385255970 0.444353320
0.099534450 0.307640620 0.192571300
0.099722870 0.383582650 0.317833890
0.860139260 0.542780410 0.439683750
0.104396960 0.537941160 0.305239870
0.848416430 0.458928080 0.066292730
0.845896350 0.229972390 0.442243890
0.099646410 0.458722160 0.192761010
0.095638400 0.229195010 0.313638760
0.351765830 0.659139760 0.517873850
0.850096830 0.308195900 0.565192180
0.849624730 0.384560960 0.938808160
0.099909610 0.309578250 0.694616720
0.100689170 0.388276410 0.812948890
0.852257790 0.537600930 0.951078640
0.103403670 0.543476940 0.820591180
0.851199880 0.464271100 0.560529010
0.845963650 0.229282840 0.942574570
0.101299700 0.466824260 0.690498900
0.096166490 0.230470300 0.814970370
0.349550130 0.307978740 0.062681760
0.350002490 0.385393560 0.443940880
0.599604420 0.308109980 0.192478630
0.600512380 0.383997770 0.318301470
0.353087000 0.541055500 0.434362120
0.607960500 0.541588380 0.310973450
0.353525020 0.458831670 0.068752020
0.345537680 0.229730510 0.442078850
0.602623700 0.460749090 0.198558280
0.595818990 0.229694040 0.313871560
0.349118840 0.308102420 0.564638560
0.350929610 0.384804450 0.939709020
0.599380690 0.308718530 0.693573210
0.600038940 0.386798040 0.812361590
0.353757440 0.537101070 0.953416190
0.600867000 0.541686820 0.818809440
0.351472150 0.464431880 0.560225940
0.346231450 0.229275060 0.942707790
0.601197420 0.465053580 0.690869020
0.595997160 0.229982050 0.814606930
0.588013400 0.662880050 0.745150530
0.337220430 0.592010880 0.524258930
0.112921050 0.589478180 0.208371130
0.334905300 0.178175630 0.540375620
0.084609020 0.177461040 0.215907430
0.364047490 0.589349360 0.046865100
0.109638210 0.604607360 0.779770260
0.334879540 0.177780280 0.041077560
0.084982760 0.179955030 0.713854200
0.875116190 0.590837440 0.539437870
0.616726080 0.591372560 0.209942460
0.834642420 0.178526240 0.540771550
0.585033670 0.178060900 0.215840460
0.861269980 0.590065270 0.044280430
0.595014610 0.597300920 0.744213240
0.834892880 0.177779390 0.040907700
0.584817400 0.179186910 0.714289130
0.012650750 0.594326750 0.149024180
0.933752890 0.175301090 0.600991380
0.183569630 0.173890880 0.155805020
0.263671800 0.594164510 0.106756550
0.110728480 0.625699350 0.703453700
0.933868950 0.174079030 0.100970130
0.184509710 0.176043590 0.654169240
0.950416360 0.622346790 0.531488690
0.514877450 0.595602420 0.151809310
0.433919680 0.174723580 0.600561760
0.683994430 0.174425230 0.155749950
0.762470800 0.594669060 0.105647040
0.433832630 0.174243760 0.101205240
0.684100450 0.175596300 0.654296510
0.437989120 0.753484140 0.653406490
0.443441580 0.689232920 0.645986180
0.784394590 0.680673940 0.719398880
0.266096480 0.682943260 0.391856960
0.546092800 0.679222500 0.884713260
0.141091630 0.661906510 0.585747660
0.436745780 0.790817090 0.659427960
0.552270870 0.659497080 0.452664400
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)
0.84960605 0.30793787 0.06258959
0.85023783 0.38525597 0.44435332
0.09953445 0.30764062 0.19257130
0.09972287 0.38358265 0.31783389
0.86013926 0.54278041 0.43968375
0.10439696 0.53794116 0.30523987
0.84841643 0.45892808 0.06629273
0.84589635 0.22997239 0.44224389
0.09964641 0.45872216 0.19276101
0.09563840 0.22919501 0.31363876
0.35176583 0.65913976 0.51787385
0.85009683 0.30819590 0.56519218
0.84962473 0.38456096 0.93880816
0.09990961 0.30957825 0.69461672
0.10068917 0.38827641 0.81294889
0.85225779 0.53760093 0.95107864
0.10340367 0.54347694 0.82059118
0.85119988 0.46427110 0.56052901
0.84596365 0.22928284 0.94257457
0.10129970 0.46682426 0.69049890
0.09616649 0.23047030 0.81497037
0.34955013 0.30797874 0.06268176
0.35000249 0.38539356 0.44394088
0.59960442 0.30810998 0.19247863
0.60051238 0.38399777 0.31830147
0.35308700 0.54105550 0.43436212
0.60796050 0.54158838 0.31097345
0.35352502 0.45883167 0.06875202
0.34553768 0.22973051 0.44207885
0.60262370 0.46074909 0.19855828
0.59581899 0.22969404 0.31387156
0.34911884 0.30810242 0.56463856
0.35092961 0.38480445 0.93970902
0.59938069 0.30871853 0.69357321
0.60003894 0.38679804 0.81236159
0.35375744 0.53710107 0.95341619
0.60086700 0.54168682 0.81880944
0.35147215 0.46443188 0.56022594
0.34623145 0.22927506 0.94270779
0.60119742 0.46505358 0.69086902
0.59599716 0.22998205 0.81460693
0.58801340 0.66288005 0.74515053
0.33722043 0.59201088 0.52425893
0.11292105 0.58947818 0.20837113
0.33490530 0.17817563 0.54037562
0.08460902 0.17746104 0.21590743
0.36404749 0.58934936 0.04686510
0.10963821 0.60460736 0.77977026
0.33487954 0.17778028 0.04107756
0.08498276 0.17995503 0.71385420
0.87511619 0.59083744 0.53943787
0.61672608 0.59137256 0.20994246
0.83464242 0.17852624 0.54077155
0.58503367 0.17806090 0.21584046
0.86126998 0.59006527 0.04428043
0.59501461 0.59730092 0.74421324
0.83489288 0.17777939 0.04090770
0.58481740 0.17918691 0.71428913
0.01265075 0.59432675 0.14902418
0.93375289 0.17530109 0.60099138
0.18356963 0.17389088 0.15580502
0.26367180 0.59416451 0.10675655
0.11072848 0.62569935 0.70345370
0.93386895 0.17407903 0.10097013
0.18450971 0.17604359 0.65416924
0.95041636 0.62234679 0.53148869
0.51487745 0.59560242 0.15180931
0.43391968 0.17472358 0.60056176
0.68399443 0.17442523 0.15574995
0.76247080 0.59466906 0.10564704
0.43383263 0.17424376 0.10120524
0.68410045 0.17559630 0.65429651
0.43798912 0.75348414 0.65340649
0.44344158 0.68923292 0.64598618
0.78439459 0.68067394 0.71939888
0.26609648 0.68294326 0.39185696
0.54609280 0.67922250 0.88471326
0.14109163 0.66190651 0.58574766
0.43674578 0.79081709 0.65942796
0.55227087 0.65949708 0.45266440
position of ions in cartesian coordinates (Angst):
6.51061612 7.79889608 0.67829966
6.51545752 9.75706975 4.81557246
0.76274244 7.79136787 2.08694525
0.76418633 9.71469091 3.44444850
6.59133316 13.74656522 4.76496712
0.80000434 13.62400541 3.30796383
6.50149994 11.62290434 0.71843155
6.48218832 5.82432674 4.79271202
0.76360040 11.61768917 2.08900118
0.73288662 5.80463866 3.39898479
2.69561673 16.69350539 5.61233356
6.51437702 7.80543100 6.12513460
6.51075927 9.73946779 10.17410812
0.76561733 7.84044068 7.52774199
0.77159118 9.83356601 8.81013849
6.53093667 13.61538867 10.30708650
0.79239266 13.76420568 8.89295997
6.52282980 11.75822273 6.07459862
6.48270405 5.80686306 10.21492568
0.77626973 11.82288457 7.48311611
0.73693343 5.83693691 8.83204579
2.67863760 7.79993116 0.67929853
2.68210408 9.76055438 4.81110274
4.59482863 7.80325498 2.08594096
4.60178642 9.72520432 3.44951579
2.70574099 13.70287980 4.70729523
4.65886211 13.71637563 3.37010013
2.70909758 11.62046264 0.74508352
2.64788980 5.81820084 4.79092344
4.61796568 11.66902360 2.15182771
4.56582050 5.81727720 3.40150770
2.67533258 7.80306351 6.11913488
2.68920869 9.74563446 10.18387097
4.59311417 7.81866723 7.51643321
4.59815840 9.79612452 8.80377376
2.71087864 13.60272912 10.33241914
4.60450391 13.71886874 8.87365079
2.69336623 11.76229468 6.07131417
2.65320622 5.80666602 10.21636942
4.60703595 11.77803998 7.48712720
4.56718584 5.82457139 8.82810710
4.50600549 16.78823272 8.07539003
2.58415388 14.99338595 5.68153033
0.86532530 14.92924228 2.25817211
2.56641280 4.51251164 5.85619109
0.64836738 4.49441379 2.33984495
2.78973232 14.92597976 0.50788927
0.84016857 15.31240692 8.45057305
2.56621540 4.50249893 0.44516820
0.65123139 4.55757708 7.73622357
6.70610288 14.96366717 5.84602845
4.72603362 14.97721973 2.27520102
6.39594833 4.52139126 5.86048189
4.48317152 4.50960597 2.33911918
6.59999798 14.94411104 0.47987853
4.55965646 15.12736256 8.06523238
6.39786763 4.50247639 0.44332738
4.48151422 4.53812352 7.74093702
0.09694396 15.05203814 1.61501378
7.15544177 4.43971047 6.51309984
1.40671243 4.40399521 1.68849951
2.02054337 15.04792921 1.15694849
0.84852342 15.84658688 7.62351064
7.15633115 4.40876033 1.09423955
1.41391636 4.45851517 7.08940214
7.28313561 15.76167927 5.75988112
3.94555739 15.08434601 1.64519696
3.32516990 4.42508433 6.50844394
5.24151772 4.41752826 1.68790270
5.84288999 15.06070755 1.14492444
3.32450283 4.41293231 1.09678750
5.24233016 4.44718701 7.09078140
3.35635443 19.08289003 7.08113602
3.39813717 17.45565078 7.00072019
6.01089418 17.23888434 7.79631271
2.03912394 17.29635759 4.24665576
4.18476374 17.20212488 9.58786762
1.08119927 16.76357665 6.34789969
3.34682659 20.02839178 7.14639225
4.23210690 16.70255495 4.90564180
--------------------------------------------------------------------------------------------------------
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 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. 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 4216 (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) : 0.2098159E+04 (-0.1161272E+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 = 24131.10110901
-Hartree energ DENC = -38302.97793498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34239882
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00366036
eigenvalues EBANDS = -540.39739478
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.15919131 eV
energy without entropy = 2098.15553095 energy(sigma->0) = 2098.15797119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2241040E+04 (-0.2151062E+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 = 24131.10110901
-Hartree energ DENC = -38302.97793498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34239882
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01445959
eigenvalues EBANDS = -2781.44786532
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.88047999 eV
energy without entropy = -142.89493959 energy(sigma->0) = -142.88529986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.3233894E+03 (-0.3200465E+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 = 24131.10110901
-Hartree energ DENC = -38302.97793498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34239882
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01549125
eigenvalues EBANDS = -3104.80734099
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.26990652 eV
energy without entropy = -466.25441526 energy(sigma->0) = -466.26474277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1300011E+02 (-0.1294544E+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 = 24131.10110901
-Hartree energ DENC = -38302.97793498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34239882
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01594773
eigenvalues EBANDS = -3117.80699335
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.27001536 eV
energy without entropy = -479.25406762 energy(sigma->0) = -479.26469944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4697587E+00 (-0.4695137E+00)
number of electron 325.9999856 magnetization
augmentation part 12.2215599 magnetization
Broyden mixing:
rms(total) = 0.42756E+01 rms(broyden)= 0.42723E+01
rms(prec ) = 0.44594E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24131.10110901
-Hartree energ DENC = -38302.97793498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34239882
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01598155
eigenvalues EBANDS = -3118.27671821
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.73977403 eV
energy without entropy = -479.72379248 energy(sigma->0) = -479.73444685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3258993E+02 (-0.1430210E+02)
number of electron 325.9999887 magnetization
augmentation part 9.4667949 magnetization
Broyden mixing:
rms(total) = 0.27142E+01 rms(broyden)= 0.27123E+01
rms(prec ) = 0.27749E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9085
0.9085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24131.10110901
-Hartree energ DENC = -38709.28501314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.62288256
PAW double counting = 19905.35282910 -19236.39930860
entropy T*S EENTRO = 0.00908966
eigenvalues EBANDS = -2699.43330249
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.14983970 eV
energy without entropy = -447.15892936 energy(sigma->0) = -447.15286958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1874418E+01 (-0.7424043E+01)
number of electron 325.9999889 magnetization
augmentation part 9.1196613 magnetization
Broyden mixing:
rms(total) = 0.13663E+01 rms(broyden)= 0.13645E+01
rms(prec ) = 0.14334E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9944
1.1952 0.7935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24131.10110901
-Hartree energ DENC = -38765.36782609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.67663658
PAW double counting = 26898.59936873 -26229.70559767
entropy T*S EENTRO = -0.01498070
eigenvalues EBANDS = -2649.19484221
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.02425814 eV
energy without entropy = -449.00927744 energy(sigma->0) = -449.01926458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) : 0.2749488E+01 (-0.8083808E+00)
number of electron 325.9999889 magnetization
augmentation part 9.0849292 magnetization
Broyden mixing:
rms(total) = 0.88423E+00 rms(broyden)= 0.88241E+00
rms(prec ) = 0.94157E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0446
1.4266 1.1773 0.5300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24131.10110901
-Hartree energ DENC = -38773.39929845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.22789489
PAW double counting = 30834.60352914 -30165.29663107
entropy T*S EENTRO = -0.02153970
eigenvalues EBANDS = -2641.37170777
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.27476975 eV
energy without entropy = -446.25323005 energy(sigma->0) = -446.26758985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.5738739E+00 (-0.1638838E+01)
number of electron 325.9999886 magnetization
augmentation part 9.4243229 magnetization
Broyden mixing:
rms(total) = 0.49974E+00 rms(broyden)= 0.49663E+00
rms(prec ) = 0.57839E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1436
2.1946 0.9666 0.9666 0.4467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24131.10110901
-Hartree energ DENC = -38792.35084884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.82633233
PAW double counting = 33107.59981143 -32438.15213273
entropy T*S EENTRO = -0.00673147
eigenvalues EBANDS = -2624.74805756
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.84864363 eV
energy without entropy = -446.84191215 energy(sigma->0) = -446.84639980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.8848513E+00 (-0.6953160E-01)
number of electron 325.9999886 magnetization
augmentation part 9.2230508 magnetization
Broyden mixing:
rms(total) = 0.29235E+00 rms(broyden)= 0.29006E+00
rms(prec ) = 0.32041E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1432
2.2760 1.0726 1.0726 0.8866 0.4083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24131.10110901
-Hartree energ DENC = -38820.05512897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67664277
PAW double counting = 34965.37155681 -34296.17621094
entropy T*S EENTRO = -0.05590942
eigenvalues EBANDS = -2598.70772576
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96379230 eV
energy without entropy = -445.90788288 energy(sigma->0) = -445.94515583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.9872725E-01 (-0.1970868E+00)
number of electron 325.9999887 magnetization
augmentation part 9.3286193 magnetization
Broyden mixing:
rms(total) = 0.38464E+00 rms(broyden)= 0.38251E+00
rms(prec ) = 0.45031E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1001
2.3035 1.5119 0.9509 0.9509 0.5321 0.3514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24131.10110901
-Hartree energ DENC = -38825.41057686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14595495
PAW double counting = 35038.72052377 -34369.47884007
entropy T*S EENTRO = 0.00125126
eigenvalues EBANDS = -2594.02381581
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.06251955 eV
energy without entropy = -446.06377080 energy(sigma->0) = -446.06293663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.6667121E-01 (-0.2063652E+00)
number of electron 325.9999888 magnetization
augmentation part 9.1388703 magnetization
Broyden mixing:
rms(total) = 0.32927E+00 rms(broyden)= 0.32612E+00
rms(prec ) = 0.37175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1875
2.3164 2.3164 0.9595 0.9595 0.9500 0.4987 0.3120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24131.10110901
-Hartree energ DENC = -38823.97928758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.31425340
PAW double counting = 35020.94439573 -34351.66009481
entropy T*S EENTRO = -0.04572386
eigenvalues EBANDS = -2595.55237443
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99584833 eV
energy without entropy = -445.95012448 energy(sigma->0) = -445.98060705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.3625061E-01 (-0.1807679E+00)
number of electron 325.9999887 magnetization
augmentation part 9.3359648 magnetization
Broyden mixing:
rms(total) = 0.36912E+00 rms(broyden)= 0.36674E+00
rms(prec ) = 0.42681E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1320
2.4099 2.4099 0.9617 0.9617 0.9082 0.6523 0.4634 0.2891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24131.10110901
-Hartree energ DENC = -38822.00570826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06107836
PAW double counting = 34715.42339438 -34045.98991458
entropy T*S EENTRO = -0.01356055
eigenvalues EBANDS = -2597.49037151
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.03209894 eV
energy without entropy = -446.01853839 energy(sigma->0) = -446.02757876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.9852989E-01 (-0.3531947E-01)
number of electron 325.9999887 magnetization
augmentation part 9.2483170 magnetization
Broyden mixing:
rms(total) = 0.34856E-01 rms(broyden)= 0.28895E-01
rms(prec ) = 0.35125E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1301
2.4938 2.4938 1.1009 0.9761 0.9761 0.6877 0.6877 0.4659 0.2893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24131.10110901
-Hartree energ DENC = -38820.82230002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14346707
PAW double counting = 34693.61957771 -34024.17471200
entropy T*S EENTRO = -0.07535405
eigenvalues EBANDS = -2598.60723096
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93356905 eV
energy without entropy = -445.85821500 energy(sigma->0) = -445.90845103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.8850624E-02 (-0.2216349E-02)
number of electron 325.9999887 magnetization
augmentation part 9.2394025 magnetization
Broyden mixing:
rms(total) = 0.38852E-01 rms(broyden)= 0.38234E-01
rms(prec ) = 0.43720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1111
2.5716 2.5716 1.2142 0.8866 0.8866 0.7713 0.7713 0.6777 0.4703 0.2896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24131.10110901
-Hartree energ DENC = -38820.93150188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18163962
PAW double counting = 34684.09931270 -34014.64547981
entropy T*S EENTRO = -0.07883535
eigenvalues EBANDS = -2598.55053817
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94241967 eV
energy without entropy = -445.86358432 energy(sigma->0) = -445.91614122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.8868696E-03 (-0.3884118E-03)
number of electron 325.9999887 magnetization
augmentation part 9.2439306 magnetization
Broyden mixing:
rms(total) = 0.12539E-01 rms(broyden)= 0.12523E-01
rms(prec ) = 0.15832E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1291
2.8475 2.3084 1.6934 0.9826 0.9826 0.8889 0.6829 0.6829 0.6015 0.4602
0.2891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24131.10110901
-Hartree energ DENC = -38821.01623869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21465998
PAW double counting = 34655.29273443 -33985.83283390
entropy T*S EENTRO = -0.07818788
eigenvalues EBANDS = -2598.50642370
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94330654 eV
energy without entropy = -445.86511866 energy(sigma->0) = -445.91724392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2109022E-02 (-0.1689343E-03)
number of electron 325.9999887 magnetization
augmentation part 9.2368914 magnetization
Broyden mixing:
rms(total) = 0.23019E-01 rms(broyden)= 0.22990E-01
rms(prec ) = 0.27028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1481
2.9830 2.2208 2.2208 0.8067 0.8067 0.9031 0.9031 0.7956 0.7956 0.5859
0.4665 0.2893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24131.10110901
-Hartree energ DENC = -38821.19285846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25816432
PAW double counting = 34651.84982015 -33982.39550918
entropy T*S EENTRO = -0.07855748
eigenvalues EBANDS = -2598.36945814
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94541556 eV
energy without entropy = -445.86685808 energy(sigma->0) = -445.91922974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.2582249E-02 (-0.4165196E-03)
number of electron 325.9999887 magnetization
augmentation part 9.2507037 magnetization
Broyden mixing:
rms(total) = 0.33257E-01 rms(broyden)= 0.33025E-01
rms(prec ) = 0.38877E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2044
3.3348 2.2640 2.2640 1.2188 0.9409 0.9409 0.9056 0.9056 0.7190 0.7190
0.6879 0.4668 0.2893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24131.10110901
-Hartree energ DENC = -38821.02162301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25437253
PAW double counting = 34636.56864854 -33967.11671951
entropy T*S EENTRO = -0.07816834
eigenvalues EBANDS = -2598.53749122
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94799781 eV
energy without entropy = -445.86982947 energy(sigma->0) = -445.92194170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2523841E-02 (-0.5393078E-03)
number of electron 325.9999887 magnetization
augmentation part 9.2346422 magnetization
Broyden mixing:
rms(total) = 0.33299E-01 rms(broyden)= 0.33021E-01
rms(prec ) = 0.38084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2311
3.1920 2.5533 2.5533 1.5778 0.9171 0.9171 0.9898 0.9898 0.7597 0.7597
0.6337 0.6337 0.4688 0.2893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24131.10110901
-Hartree energ DENC = -38820.31924846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24759163
PAW double counting = 34626.58984360 -33957.13702538
entropy T*S EENTRO = -0.07814770
eigenvalues EBANDS = -2599.23651856
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95052165 eV
energy without entropy = -445.87237396 energy(sigma->0) = -445.92447242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1178614E-02 (-0.1281321E-03)
number of electron 325.9999887 magnetization
augmentation part 9.2447942 magnetization
Broyden mixing:
rms(total) = 0.45807E-02 rms(broyden)= 0.42513E-02
rms(prec ) = 0.50313E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2746
3.8753 2.5928 2.2116 2.2116 0.9579 0.9579 1.0143 1.0143 0.7543 0.7543
0.2893 0.6997 0.6997 0.4682 0.6173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24131.10110901
-Hartree energ DENC = -38820.10025707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23791140
PAW double counting = 34630.92885417 -33961.47475534
entropy T*S EENTRO = -0.07810299
eigenvalues EBANDS = -2599.44833366
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95170027 eV
energy without entropy = -445.87359728 energy(sigma->0) = -445.92566594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1153430E-02 (-0.4262102E-04)
number of electron 325.9999887 magnetization
augmentation part 9.2424846 magnetization
Broyden mixing:
rms(total) = 0.81065E-02 rms(broyden)= 0.80970E-02
rms(prec ) = 0.94271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3184
4.8080 2.7226 2.3639 1.6975 1.2025 1.2025 1.0052 1.0052 0.7734 0.7734
0.2893 0.4685 0.7264 0.7264 0.7383 0.5911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24131.10110901
-Hartree energ DENC = -38819.98891509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24417872
PAW double counting = 34630.60857399 -33961.15377315
entropy T*S EENTRO = -0.07824319
eigenvalues EBANDS = -2599.56765818
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95285370 eV
energy without entropy = -445.87461051 energy(sigma->0) = -445.92677263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.5038994E-03 (-0.4285223E-04)
number of electron 325.9999887 magnetization
augmentation part 9.2448400 magnetization
Broyden mixing:
rms(total) = 0.90265E-02 rms(broyden)= 0.89520E-02
rms(prec ) = 0.10219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3227
5.1171 2.9684 2.4078 1.6584 1.2225 1.2225 0.9420 0.9420 0.8261 0.8261
0.2893 0.7924 0.7924 0.7037 0.7037 0.4685 0.6026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24131.10110901
-Hartree energ DENC = -38820.06388882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25075728
PAW double counting = 34635.63802256 -33966.18583277
entropy T*S EENTRO = -0.07838464
eigenvalues EBANDS = -2599.49701444
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95335760 eV
energy without entropy = -445.87497296 energy(sigma->0) = -445.92722939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.1994275E-03 (-0.6994176E-05)
number of electron 325.9999887 magnetization
augmentation part 9.2440536 magnetization
Broyden mixing:
rms(total) = 0.41397E-02 rms(broyden)= 0.41366E-02
rms(prec ) = 0.46505E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3667
5.8934 2.8676 2.3507 1.7396 1.7396 1.0847 1.0847 0.9567 0.9567 0.2893
0.7859 0.7859 0.8270 0.8270 0.4685 0.6835 0.6835 0.5762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24131.10110901
-Hartree energ DENC = -38819.94902457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24640033
PAW double counting = 34637.03041823 -33967.57751322
entropy T*S EENTRO = -0.07843849
eigenvalues EBANDS = -2599.60838251
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95355702 eV
energy without entropy = -445.87511853 energy(sigma->0) = -445.92741086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.1504475E-03 (-0.6378231E-05)
number of electron 325.9999887 magnetization
augmentation part 9.2440393 magnetization
Broyden mixing:
rms(total) = 0.15140E-02 rms(broyden)= 0.15009E-02
rms(prec ) = 0.17392E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3781
6.1409 2.9944 2.2896 2.0635 1.5023 1.2811 1.0243 1.0243 0.9449 0.9449
0.7912 0.7912 0.2893 0.8470 0.7385 0.7385 0.4685 0.7053 0.6045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24131.10110901
-Hartree energ DENC = -38819.87917297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24379673
PAW double counting = 34635.16171489 -33965.70843009
entropy T*S EENTRO = -0.07846316
eigenvalues EBANDS = -2599.67613607
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95370747 eV
energy without entropy = -445.87524431 energy(sigma->0) = -445.92755308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.1413377E-03 (-0.1988733E-05)
number of electron 325.9999887 magnetization
augmentation part 9.2430196 magnetization
Broyden mixing:
rms(total) = 0.23869E-02 rms(broyden)= 0.23659E-02
rms(prec ) = 0.27684E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4486
7.1115 3.1039 2.5421 2.5421 1.3902 1.3902 1.0605 1.0605 0.9699 0.9699
0.2893 0.7890 0.7890 0.9224 0.8000 0.8000 0.4685 0.6920 0.6920 0.5886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24131.10110901
-Hartree energ DENC = -38819.87309575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24525895
PAW double counting = 34636.87483189 -33967.42211137
entropy T*S EENTRO = -0.07844015
eigenvalues EBANDS = -2599.68327559
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95384881 eV
energy without entropy = -445.87540866 energy(sigma->0) = -445.92770209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.1048667E-03 (-0.1113251E-05)
number of electron 325.9999887 magnetization
augmentation part 9.2432500 magnetization
Broyden mixing:
rms(total) = 0.10115E-02 rms(broyden)= 0.10102E-02
rms(prec ) = 0.11812E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4297
7.2004 3.2747 2.5592 2.4207 1.4688 1.0118 1.0118 1.1767 1.1767 0.9516
0.9516 0.2893 0.7917 0.7917 0.8189 0.8189 0.8679 0.4685 0.6927 0.6927
0.5868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24131.10110901
-Hartree energ DENC = -38819.85785878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24525345
PAW double counting = 34637.12766199 -33967.67481571
entropy T*S EENTRO = -0.07842499
eigenvalues EBANDS = -2599.69875285
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95395368 eV
energy without entropy = -445.87552868 energy(sigma->0) = -445.92781201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.2144161E-04 (-0.3949246E-06)
number of electron 325.9999887 magnetization
augmentation part 9.2437415 magnetization
Broyden mixing:
rms(total) = 0.86537E-03 rms(broyden)= 0.85272E-03
rms(prec ) = 0.97743E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4634
7.3745 3.1483 2.7621 2.4829 1.6608 1.6608 1.0690 1.0690 1.1380 1.1380
1.0032 1.0032 0.2893 0.7973 0.7973 0.8060 0.8060 0.4685 0.7260 0.7038
0.7038 0.5879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24131.10110901
-Hartree energ DENC = -38819.85891311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24526665
PAW double counting = 34637.18826357 -33967.73550617
entropy T*S EENTRO = -0.07841707
eigenvalues EBANDS = -2599.69765219
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95397512 eV
energy without entropy = -445.87555805 energy(sigma->0) = -445.92783609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.2993265E-04 (-0.3455370E-06)
number of electron 325.9999887 magnetization
augmentation part 9.2434284 magnetization
Broyden mixing:
rms(total) = 0.49409E-03 rms(broyden)= 0.48927E-03
rms(prec ) = 0.56693E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4903
7.6045 3.8403 2.8181 2.1617 2.1617 1.6775 1.0458 1.0458 1.1537 1.1537
0.9677 0.9677 0.2893 0.7942 0.7942 0.8729 0.8729 0.8057 0.8057 0.4685
0.6932 0.6932 0.5888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24131.10110901
-Hartree energ DENC = -38819.84341619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24513994
PAW double counting = 34636.63220135 -33967.17964856
entropy T*S EENTRO = -0.07842392
eigenvalues EBANDS = -2599.71284087
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95400505 eV
energy without entropy = -445.87558113 energy(sigma->0) = -445.92786374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1864494E-04 (-0.2157374E-06)
number of electron 325.9999887 magnetization
augmentation part 9.2433933 magnetization
Broyden mixing:
rms(total) = 0.70776E-03 rms(broyden)= 0.70730E-03
rms(prec ) = 0.79834E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4934
7.6618 4.0664 2.9044 2.3840 2.3840 0.9949 0.9949 1.1576 1.1576 1.3159
1.0102 1.0102 0.2893 1.0716 1.0381 0.7997 0.7997 0.8121 0.8121 0.4685
0.6985 0.6985 0.7217 0.5892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24131.10110901
-Hartree energ DENC = -38819.83544092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24503994
PAW double counting = 34636.84496010 -33967.39244088
entropy T*S EENTRO = -0.07842476
eigenvalues EBANDS = -2599.72070038
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95402370 eV
energy without entropy = -445.87559893 energy(sigma->0) = -445.92788211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4798396E-05 (-0.7874154E-07)
number of electron 325.9999887 magnetization
augmentation part 9.2433933 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24131.10110901
-Hartree energ DENC = -38819.83437317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24513052
PAW double counting = 34636.90518727 -33967.45253719
entropy T*S EENTRO = -0.07842775
eigenvalues EBANDS = -2599.72199138
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95402849 eV
energy without entropy = -445.87560074 energy(sigma->0) = -445.92788591
--------------------------------------------------------------------------------------------------------
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 -89.9374 2 -89.9397 3 -89.9301 4 -89.9193 5 -90.0662
6 -90.0788 7 -89.8126 8 -90.2803 9 -89.8010 10 -90.2726
11 -89.7526 12 -89.9007 13 -89.9396 14 -89.9287 15 -90.0245
16 -90.2422 17 -90.2058 18 -89.9158 19 -90.2658 20 -89.9826
21 -90.2807 22 -89.9345 23 -89.9452 24 -89.9356 25 -89.9118
26 -89.9849 27 -90.1456 28 -89.8099 29 -90.2829 30 -89.8346
31 -90.2751 32 -89.9024 33 -89.9448 34 -89.9132 35 -89.9892
36 -90.2138 37 -90.3197 38 -89.9162 39 -90.2655 40 -89.9784
41 -90.2778 42 -89.9995 43 -76.0510 44 -76.8389 45 -77.0517
46 -77.0524 47 -76.8073 48 -76.2904 49 -77.0534 50 -77.0608
51 -76.3781 52 -76.8334 53 -77.0451 54 -77.0521 55 -76.8419
56 -76.5564 57 -77.0553 58 -77.0500 59 -40.0349 60 -40.3642
61 -40.3921 62 -39.9354 63 -39.5724 64 -40.3905 65 -40.3672
66 -39.9031 67 -40.0194 68 -40.3739 69 -40.3894 70 -39.9488
71 -40.3904 72 -40.3613 73 -37.9175 74 -67.8887 75 -80.1813
76 -79.3528 77 -80.2355 78 -79.6470 79 -77.8686 80 -79.1586
E-fermi : -0.9614 XC(G=0): -5.5286 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6409 2.00000
2 -24.1297 2.00000
3 -23.9649 2.00000
4 -23.3336 2.00000
5 -22.8912 2.00000
6 -22.2897 2.00000
7 -21.7930 2.00000
8 -21.7498 2.00000
9 -21.6781 2.00000
10 -21.2637 2.00000
11 -21.2626 2.00000
12 -21.2608 2.00000
13 -21.2566 2.00000
14 -21.0941 2.00000
15 -21.0540 2.00000
16 -20.8249 2.00000
17 -20.7648 2.00000
18 -20.6339 2.00000
19 -20.5613 2.00000
20 -20.5040 2.00000
21 -20.4420 2.00000
22 -20.0302 2.00000
23 -14.8534 2.00000
24 -12.4417 2.00000
25 -11.7494 2.00000
26 -11.4382 2.00000
27 -11.3694 2.00000
28 -11.0146 2.00000
29 -10.9499 2.00000
30 -10.8166 2.00000
31 -10.6404 2.00000
32 -10.4899 2.00000
33 -10.4810 2.00000
34 -10.3730 2.00000
35 -10.3578 2.00000
36 -10.2529 2.00000
37 -10.1801 2.00000
38 -10.1351 2.00000
39 -10.1213 2.00000
40 -10.0677 2.00000
41 -9.7485 2.00000
42 -9.7245 2.00000
43 -9.6974 2.00000
44 -9.6296 2.00000
45 -9.5613 2.00000
46 -9.3919 2.00000
47 -9.2718 2.00000
48 -9.2439 2.00000
49 -9.1040 2.00000
50 -8.9064 2.00000
51 -8.8954 2.00000
52 -8.7467 2.00000
53 -8.6907 2.00000
54 -8.5455 2.00000
55 -8.3529 2.00000
56 -8.1533 2.00000
57 -7.9269 2.00000
58 -7.8953 2.00000
59 -7.8165 2.00000
60 -7.7720 2.00000
61 -7.7219 2.00000
62 -7.6300 2.00000
63 -7.4879 2.00000
64 -7.2797 2.00000
65 -7.1874 2.00000
66 -7.0784 2.00000
67 -7.0282 2.00000
68 -6.9854 2.00000
69 -6.9258 2.00000
70 -6.9162 2.00000
71 -6.8294 2.00000
72 -6.6914 2.00000
73 -6.5751 2.00000
74 -6.5162 2.00000
75 -6.3533 2.00000
76 -6.3310 2.00000
77 -6.2765 2.00000
78 -6.2406 2.00000
79 -6.1009 2.00000
80 -6.0083 2.00000
81 -5.8992 2.00000
82 -5.8771 2.00000
83 -5.7983 2.00000
84 -5.7761 2.00000
85 -5.6560 2.00000
86 -5.6042 2.00000
87 -5.5483 2.00000
88 -5.5158 2.00000
89 -5.4797 2.00000
90 -5.1867 2.00000
91 -5.1301 2.00000
92 -5.0872 2.00000
93 -5.0797 2.00000
94 -5.0729 2.00000
95 -5.0447 2.00000
96 -4.9573 2.00000
97 -4.9238 2.00000
98 -4.8461 2.00000
99 -4.8154 2.00000
100 -4.8013 2.00000
101 -4.7822 2.00000
102 -4.7201 2.00000
103 -4.7166 2.00000
104 -4.6678 2.00000
105 -4.6635 2.00000
106 -4.6120 2.00000
107 -4.5555 2.00000
108 -4.5173 2.00000
109 -4.5019 2.00000
110 -4.4778 2.00000
111 -4.4378 2.00000
112 -4.2998 2.00000
113 -4.2708 2.00000
114 -4.2054 2.00000
115 -4.1985 2.00000
116 -4.1829 2.00000
117 -4.1254 2.00000
118 -4.1163 2.00000
119 -4.0559 2.00000
120 -3.9790 2.00000
121 -3.9431 2.00000
122 -3.8695 2.00000
123 -3.8226 2.00000
124 -3.7922 2.00000
125 -3.7301 2.00000
126 -3.6722 2.00000
127 -3.6130 2.00000
128 -3.6062 2.00000
129 -3.5639 2.00000
130 -3.5593 2.00000
131 -3.5343 2.00000
132 -3.4781 2.00000
133 -3.3748 2.00000
134 -3.2904 2.00000
135 -3.2331 2.00000
136 -3.2187 2.00000
137 -2.8953 2.00000
138 -2.6869 2.00000
139 -2.6777 2.00000
140 -2.6144 2.00000
141 -2.5076 2.00000
142 -2.4324 2.00000
143 -2.4148 2.00000
144 -2.3770 2.00000
145 -2.3729 2.00000
146 -2.3218 2.00000
147 -2.3022 2.00000
148 -2.2951 2.00000
149 -2.2637 2.00000
150 -2.1617 2.00000
151 -2.0898 2.00000
152 -2.0746 2.00000
153 -2.0499 2.00000
154 -2.0451 2.00000
155 -2.0305 2.00000
156 -1.9133 2.00000
157 -1.8549 2.00000
158 -1.7493 2.00000
159 -1.6572 2.00001
160 -1.5239 2.00051
161 -1.0982 1.90827
162 -1.0020 1.33566
163 -0.9831 1.18235
164 -0.6624 -0.05576
165 0.2278 -0.00000
166 0.5534 -0.00000
167 0.5594 -0.00000
168 0.6205 -0.00000
169 0.6220 -0.00000
170 0.6299 -0.00000
171 0.8077 -0.00000
172 0.8418 -0.00000
173 0.8890 -0.00000
174 0.9015 -0.00000
175 0.9991 -0.00000
176 1.0944 -0.00000
177 1.1500 -0.00000
178 1.2829 -0.00000
179 1.5282 -0.00000
180 1.5391 -0.00000
181 1.6320 -0.00000
182 1.6478 -0.00000
183 1.9802 -0.00000
184 1.9929 -0.00000
185 2.0516 -0.00000
186 2.1358 -0.00000
187 2.1891 -0.00000
188 2.2300 -0.00000
189 2.3169 -0.00000
190 2.3550 -0.00000
191 2.3833 -0.00000
192 2.4015 -0.00000
193 2.4530 -0.00000
194 2.4901 -0.00000
195 2.5448 -0.00000
196 2.7093 -0.00000
197 2.7249 -0.00000
198 2.7705 -0.00000
199 2.9173 -0.00000
200 2.9938 -0.00000
201 3.0912 -0.00000
202 3.1022 -0.00000
203 3.1108 -0.00000
204 3.1446 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6399 2.00000
2 -24.1288 2.00000
3 -23.9645 2.00000
4 -23.3345 2.00000
5 -22.8895 2.00000
6 -22.2887 2.00000
7 -21.6369 2.00000
8 -21.6340 2.00000
9 -21.6035 2.00000
10 -21.6010 2.00000
11 -21.5106 2.00000
12 -21.4901 2.00000
13 -20.9451 2.00000
14 -20.9430 2.00000
15 -20.9060 2.00000
16 -20.9033 2.00000
17 -20.6692 2.00000
18 -20.6609 2.00000
19 -20.6304 2.00000
20 -20.5472 2.00000
21 -20.4558 2.00000
22 -20.0303 2.00000
23 -14.8523 2.00000
24 -11.9133 2.00000
25 -11.9064 2.00000
26 -11.2721 2.00000
27 -11.2581 2.00000
28 -11.0273 2.00000
29 -11.0220 2.00000
30 -10.9065 2.00000
31 -10.8994 2.00000
32 -10.7321 2.00000
33 -10.7104 2.00000
34 -10.5947 2.00000
35 -10.5611 2.00000
36 -10.3789 2.00000
37 -10.3742 2.00000
38 -10.3387 2.00000
39 -10.3345 2.00000
40 -9.7906 2.00000
41 -9.7597 2.00000
42 -9.6501 2.00000
43 -9.6426 2.00000
44 -9.5867 2.00000
45 -9.4813 2.00000
46 -9.4759 2.00000
47 -9.4619 2.00000
48 -9.3638 2.00000
49 -9.2554 2.00000
50 -8.7520 2.00000
51 -8.7093 2.00000
52 -8.5770 2.00000
53 -8.5447 2.00000
54 -8.5220 2.00000
55 -8.4424 2.00000
56 -8.2701 2.00000
57 -8.1042 2.00000
58 -7.7106 2.00000
59 -7.6482 2.00000
60 -7.6214 2.00000
61 -7.6037 2.00000
62 -7.5155 2.00000
63 -7.4177 2.00000
64 -7.2643 2.00000
65 -7.0087 2.00000
66 -6.9450 2.00000
67 -6.8258 2.00000
68 -6.7589 2.00000
69 -6.7217 2.00000
70 -6.5654 2.00000
71 -6.5047 2.00000
72 -6.4090 2.00000
73 -6.2761 2.00000
74 -6.1697 2.00000
75 -6.1177 2.00000
76 -6.0698 2.00000
77 -6.0257 2.00000
78 -5.9953 2.00000
79 -5.9642 2.00000
80 -5.8459 2.00000
81 -5.8321 2.00000
82 -5.6929 2.00000
83 -5.6338 2.00000
84 -5.5415 2.00000
85 -5.5380 2.00000
86 -5.4601 2.00000
87 -5.4519 2.00000
88 -5.4339 2.00000
89 -5.3672 2.00000
90 -5.3077 2.00000
91 -5.2981 2.00000
92 -5.2474 2.00000
93 -5.1855 2.00000
94 -5.1362 2.00000
95 -5.1075 2.00000
96 -5.0533 2.00000
97 -5.0181 2.00000
98 -5.0087 2.00000
99 -4.9719 2.00000
100 -4.9507 2.00000
101 -4.8604 2.00000
102 -4.8006 2.00000
103 -4.7626 2.00000
104 -4.7250 2.00000
105 -4.6283 2.00000
106 -4.6001 2.00000
107 -4.5852 2.00000
108 -4.5630 2.00000
109 -4.5282 2.00000
110 -4.4661 2.00000
111 -4.4320 2.00000
112 -4.3989 2.00000
113 -4.3688 2.00000
114 -4.3150 2.00000
115 -4.2695 2.00000
116 -4.2204 2.00000
117 -4.1915 2.00000
118 -4.1347 2.00000
119 -4.1101 2.00000
120 -4.0417 2.00000
121 -4.0050 2.00000
122 -3.9841 2.00000
123 -3.9277 2.00000
124 -3.9128 2.00000
125 -3.8702 2.00000
126 -3.8342 2.00000
127 -3.7680 2.00000
128 -3.7505 2.00000
129 -3.6906 2.00000
130 -3.6108 2.00000
131 -3.4425 2.00000
132 -3.4124 2.00000
133 -3.3771 2.00000
134 -3.3670 2.00000
135 -3.3096 2.00000
136 -3.3011 2.00000
137 -3.2344 2.00000
138 -3.1713 2.00000
139 -3.1275 2.00000
140 -3.1034 2.00000
141 -3.0583 2.00000
142 -2.9886 2.00000
143 -2.9588 2.00000
144 -2.8702 2.00000
145 -2.6408 2.00000
146 -2.5530 2.00000
147 -2.4157 2.00000
148 -2.4118 2.00000
149 -2.2998 2.00000
150 -2.2845 2.00000
151 -2.2174 2.00000
152 -2.2110 2.00000
153 -2.1224 2.00000
154 -2.1140 2.00000
155 -2.0878 2.00000
156 -2.0516 2.00000
157 -1.9919 2.00000
158 -1.9450 2.00000
159 -1.9015 2.00000
160 -1.8624 2.00000
161 -1.8060 2.00000
162 -1.7398 2.00000
163 -1.6623 2.00001
164 -0.9887 1.22825
165 0.3097 -0.00000
166 0.3234 -0.00000
167 0.7640 -0.00000
168 0.7739 -0.00000
169 1.4353 -0.00000
170 1.4878 -0.00000
171 1.5467 -0.00000
172 1.5549 -0.00000
173 1.5729 -0.00000
174 1.5894 -0.00000
175 1.7028 -0.00000
176 1.7124 -0.00000
177 1.8809 -0.00000
178 1.9110 -0.00000
179 2.1210 -0.00000
180 2.1478 -0.00000
181 2.1619 -0.00000
182 2.1845 -0.00000
183 2.2803 -0.00000
184 2.2882 -0.00000
185 2.2964 -0.00000
186 2.3229 -0.00000
187 2.3406 -0.00000
188 2.3663 -0.00000
189 2.5050 -0.00000
190 2.5333 -0.00000
191 2.5557 -0.00000
192 2.5856 -0.00000
193 2.7231 -0.00000
194 2.7683 -0.00000
195 3.2231 -0.00000
196 3.2392 -0.00000
197 3.3277 -0.00000
198 3.3652 -0.00000
199 3.4039 -0.00000
200 3.4161 -0.00000
201 3.4668 -0.00000
202 3.4703 -0.00000
203 3.5563 -0.00000
204 3.6030 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6404 2.00000
2 -24.1292 2.00000
3 -23.9645 2.00000
4 -23.3333 2.00000
5 -22.8906 2.00000
6 -22.2892 2.00000
7 -21.7761 2.00000
8 -21.7675 2.00000
9 -21.6779 2.00000
10 -21.2629 2.00000
11 -21.2625 2.00000
12 -21.2613 2.00000
13 -21.2568 2.00000
14 -21.0941 2.00000
15 -21.0540 2.00000
16 -20.8016 2.00000
17 -20.7863 2.00000
18 -20.6399 2.00000
19 -20.5536 2.00000
20 -20.5000 2.00000
21 -20.4469 2.00000
22 -20.0303 2.00000
23 -14.8533 2.00000
24 -12.1973 2.00000
25 -12.1564 2.00000
26 -11.5458 2.00000
27 -11.4852 2.00000
28 -10.8982 2.00000
29 -10.8029 2.00000
30 -10.4445 2.00000
31 -10.4240 2.00000
32 -10.4110 2.00000
33 -10.3876 2.00000
34 -10.3259 2.00000
35 -10.2491 2.00000
36 -10.2341 2.00000
37 -10.2200 2.00000
38 -10.1742 2.00000
39 -10.1613 2.00000
40 -10.1258 2.00000
41 -10.0807 2.00000
42 -9.7733 2.00000
43 -9.7516 2.00000
44 -9.7092 2.00000
45 -9.6338 2.00000
46 -9.4470 2.00000
47 -9.3867 2.00000
48 -9.3741 2.00000
49 -9.1417 2.00000
50 -8.8827 2.00000
51 -8.8627 2.00000
52 -8.8145 2.00000
53 -8.7284 2.00000
54 -8.3609 2.00000
55 -8.3438 2.00000
56 -8.3311 2.00000
57 -8.2219 2.00000
58 -7.8586 2.00000
59 -7.8189 2.00000
60 -7.7320 2.00000
61 -7.6547 2.00000
62 -7.4328 2.00000
63 -7.2689 2.00000
64 -7.0522 2.00000
65 -6.9973 2.00000
66 -6.9479 2.00000
67 -6.9325 2.00000
68 -6.9264 2.00000
69 -6.9117 2.00000
70 -6.8735 2.00000
71 -6.8020 2.00000
72 -6.7055 2.00000
73 -6.6513 2.00000
74 -6.5315 2.00000
75 -6.3832 2.00000
76 -6.3342 2.00000
77 -6.2702 2.00000
78 -6.2372 2.00000
79 -6.1938 2.00000
80 -6.1036 2.00000
81 -5.9928 2.00000
82 -5.9315 2.00000
83 -5.8021 2.00000
84 -5.6154 2.00000
85 -5.5747 2.00000
86 -5.5265 2.00000
87 -5.5093 2.00000
88 -5.4928 2.00000
89 -5.4694 2.00000
90 -5.4632 2.00000
91 -5.4468 2.00000
92 -5.3604 2.00000
93 -5.2396 2.00000
94 -5.1852 2.00000
95 -5.1366 2.00000
96 -5.0821 2.00000
97 -4.9620 2.00000
98 -4.9469 2.00000
99 -4.8737 2.00000
100 -4.8707 2.00000
101 -4.7929 2.00000
102 -4.7487 2.00000
103 -4.6939 2.00000
104 -4.6751 2.00000
105 -4.6404 2.00000
106 -4.5955 2.00000
107 -4.5717 2.00000
108 -4.5362 2.00000
109 -4.4758 2.00000
110 -4.4278 2.00000
111 -4.4197 2.00000
112 -4.3324 2.00000
113 -4.3102 2.00000
114 -4.2390 2.00000
115 -4.1344 2.00000
116 -4.1135 2.00000
117 -4.0858 2.00000
118 -4.0005 2.00000
119 -3.9515 2.00000
120 -3.8940 2.00000
121 -3.7828 2.00000
122 -3.7399 2.00000
123 -3.7022 2.00000
124 -3.6770 2.00000
125 -3.6218 2.00000
126 -3.5378 2.00000
127 -3.5207 2.00000
128 -3.5096 2.00000
129 -3.4943 2.00000
130 -3.4905 2.00000
131 -3.4031 2.00000
132 -3.3653 2.00000
133 -3.2835 2.00000
134 -3.2158 2.00000
135 -3.2025 2.00000
136 -3.0517 2.00000
137 -3.0166 2.00000
138 -2.9272 2.00000
139 -2.8976 2.00000
140 -2.8135 2.00000
141 -2.7653 2.00000
142 -2.7537 2.00000
143 -2.6941 2.00000
144 -2.6349 2.00000
145 -2.3441 2.00000
146 -2.3008 2.00000
147 -2.2815 2.00000
148 -2.2216 2.00000
149 -2.1324 2.00000
150 -2.0909 2.00000
151 -2.0758 2.00000
152 -2.0627 2.00000
153 -2.0494 2.00000
154 -2.0415 2.00000
155 -1.8100 2.00000
156 -1.7580 2.00000
157 -1.7141 2.00000
158 -1.6571 2.00001
159 -1.6210 2.00003
160 -1.3379 2.02292
161 -1.3253 2.02738
162 -1.0099 1.39740
163 -0.9856 1.20285
164 -0.9020 0.52124
165 0.2737 -0.00000
166 0.3326 -0.00000
167 0.8786 -0.00000
168 0.8910 -0.00000
169 0.9067 -0.00000
170 0.9168 -0.00000
171 0.9723 -0.00000
172 0.9965 -0.00000
173 1.0158 -0.00000
174 1.0298 -0.00000
175 1.0378 -0.00000
176 1.0632 -0.00000
177 1.0853 -0.00000
178 1.1428 -0.00000
179 1.4109 -0.00000
180 1.4594 -0.00000
181 1.5950 -0.00000
182 1.6293 -0.00000
183 1.6770 -0.00000
184 1.7540 -0.00000
185 1.7807 -0.00000
186 1.8196 -0.00000
187 1.8530 -0.00000
188 1.9345 -0.00000
189 2.0120 -0.00000
190 2.0371 -0.00000
191 2.2824 -0.00000
192 2.3887 -0.00000
193 2.4210 -0.00000
194 2.4354 -0.00000
195 2.4917 -0.00000
196 2.4995 -0.00000
197 2.5474 -0.00000
198 2.6448 -0.00000
199 2.8003 -0.00000
200 2.8828 -0.00000
201 2.9798 -0.00000
202 3.0046 -0.00000
203 3.0764 -0.00000
204 3.1007 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.6405 2.00000
2 -24.1287 2.00000
3 -23.9647 2.00000
4 -23.3348 2.00000
5 -22.8896 2.00000
6 -22.2890 2.00000
7 -21.6245 2.00000
8 -21.6203 2.00000
9 -21.6178 2.00000
10 -21.6158 2.00000
11 -21.5109 2.00000
12 -21.4904 2.00000
13 -20.9303 2.00000
14 -20.9286 2.00000
15 -20.9198 2.00000
16 -20.9163 2.00000
17 -20.6755 2.00000
18 -20.6612 2.00000
19 -20.6219 2.00000
20 -20.5475 2.00000
21 -20.4572 2.00000
22 -20.0304 2.00000
23 -14.8523 2.00000
24 -11.6866 2.00000
25 -11.6808 2.00000
26 -11.6526 2.00000
27 -11.6375 2.00000
28 -11.1076 2.00000
29 -11.0997 2.00000
30 -11.0639 2.00000
31 -11.0434 2.00000
32 -10.5721 2.00000
33 -10.5366 2.00000
34 -10.4780 2.00000
35 -10.4472 2.00000
36 -10.0399 2.00000
37 -10.0008 2.00000
38 -9.9389 2.00000
39 -9.9295 2.00000
40 -9.9275 2.00000
41 -9.9080 2.00000
42 -9.8983 2.00000
43 -9.8712 2.00000
44 -9.5459 2.00000
45 -9.5281 2.00000
46 -9.5018 2.00000
47 -9.4905 2.00000
48 -9.4435 2.00000
49 -9.3951 2.00000
50 -9.2743 2.00000
51 -9.1474 2.00000
52 -8.4126 2.00000
53 -8.3195 2.00000
54 -8.2996 2.00000
55 -8.2978 2.00000
56 -8.2874 2.00000
57 -8.2514 2.00000
58 -8.1850 2.00000
59 -7.9717 2.00000
60 -7.3981 2.00000
61 -7.2061 2.00000
62 -7.1150 2.00000
63 -7.0744 2.00000
64 -7.0146 2.00000
65 -6.9429 2.00000
66 -6.9250 2.00000
67 -6.8902 2.00000
68 -6.8310 2.00000
69 -6.7979 2.00000
70 -6.6262 2.00000
71 -6.5784 2.00000
72 -6.5318 2.00000
73 -6.4961 2.00000
74 -6.4166 2.00000
75 -6.2575 2.00000
76 -6.1386 2.00000
77 -6.0798 2.00000
78 -6.0683 2.00000
79 -5.9867 2.00000
80 -5.8767 2.00000
81 -5.8128 2.00000
82 -5.6341 2.00000
83 -5.6293 2.00000
84 -5.5931 2.00000
85 -5.5879 2.00000
86 -5.4570 2.00000
87 -5.3949 2.00000
88 -5.3511 2.00000
89 -5.3058 2.00000
90 -5.2666 2.00000
91 -5.2530 2.00000
92 -5.2067 2.00000
93 -5.2001 2.00000
94 -5.1785 2.00000
95 -5.1563 2.00000
96 -5.1441 2.00000
97 -5.0905 2.00000
98 -5.0008 2.00000
99 -4.9204 2.00000
100 -4.8914 2.00000
101 -4.8612 2.00000
102 -4.8279 2.00000
103 -4.6441 2.00000
104 -4.5471 2.00000
105 -4.5161 2.00000
106 -4.4557 2.00000
107 -4.4163 2.00000
108 -4.4118 2.00000
109 -4.4071 2.00000
110 -4.4011 2.00000
111 -4.3327 2.00000
112 -4.3060 2.00000
113 -4.2593 2.00000
114 -4.2361 2.00000
115 -4.1835 2.00000
116 -4.1401 2.00000
117 -4.1228 2.00000
118 -4.1160 2.00000
119 -4.1045 2.00000
120 -4.0777 2.00000
121 -4.0437 2.00000
122 -4.0316 2.00000
123 -4.0192 2.00000
124 -3.9423 2.00000
125 -3.9159 2.00000
126 -3.8480 2.00000
127 -3.8440 2.00000
128 -3.8252 2.00000
129 -3.7639 2.00000
130 -3.7314 2.00000
131 -3.6532 2.00000
132 -3.6272 2.00000
133 -3.5626 2.00000
134 -3.4689 2.00000
135 -3.3850 2.00000
136 -3.3108 2.00000
137 -3.2494 2.00000
138 -3.1997 2.00000
139 -3.1375 2.00000
140 -3.0174 2.00000
141 -3.0055 2.00000
142 -2.9624 2.00000
143 -2.9462 2.00000
144 -2.8770 2.00000
145 -2.5653 2.00000
146 -2.5357 2.00000
147 -2.5121 2.00000
148 -2.5015 2.00000
149 -2.4608 2.00000
150 -2.4372 2.00000
151 -2.3679 2.00000
152 -2.3467 2.00000
153 -2.0881 2.00000
154 -2.0521 2.00000
155 -2.0188 2.00000
156 -2.0014 2.00000
157 -1.9156 2.00000
158 -1.8855 2.00000
159 -1.8737 2.00000
160 -1.7928 2.00000
161 -1.7554 2.00000
162 -1.7102 2.00000
163 -1.6373 2.00002
164 -0.9887 1.22884
165 1.0471 -0.00000
166 1.0584 -0.00000
167 1.0731 -0.00000
168 1.0786 -0.00000
169 1.1714 -0.00000
170 1.1857 -0.00000
171 1.1972 -0.00000
172 1.2040 -0.00000
173 1.2389 -0.00000
174 1.2829 -0.00000
175 1.3139 -0.00000
176 1.3233 -0.00000
177 1.6452 -0.00000
178 1.6759 -0.00000
179 1.7069 -0.00000
180 1.7191 -0.00000
181 2.0537 -0.00000
182 2.0599 -0.00000
183 2.1021 -0.00000
184 2.1064 -0.00000
185 2.5626 -0.00000
186 2.5907 -0.00000
187 2.6093 -0.00000
188 2.6409 -0.00000
189 2.6824 -0.00000
190 2.7134 -0.00000
191 2.8227 -0.00000
192 2.9059 -0.00000
193 3.0538 -0.00000
194 3.0657 -0.00000
195 3.0873 -0.00000
196 3.0906 -0.00000
197 3.2186 -0.00000
198 3.2428 -0.00000
199 3.2661 -0.00000
200 3.3222 -0.00000
201 3.6454 -0.00000
202 3.6895 -0.00000
203 3.7163 -0.00000
204 3.7372 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.204 26.798 0.002 0.001 0.000 0.003 0.002 0.000
26.798 37.399 0.002 0.002 0.000 0.004 0.003 0.000
0.002 0.002 4.297 -0.000 -0.000 8.013 -0.001 -0.000
0.001 0.002 -0.000 4.297 -0.000 -0.001 8.013 -0.000
0.000 0.000 -0.000 -0.000 4.297 -0.000 -0.000 8.014
0.003 0.004 8.013 -0.001 -0.000 14.953 -0.001 -0.000
0.002 0.003 -0.001 8.013 -0.000 -0.001 14.953 -0.000
0.000 0.000 -0.000 -0.000 8.014 -0.000 -0.000 14.954
total augmentation occupancy for first ion, spin component: 1
5.535 -2.066 -0.005 0.021 -0.007 0.005 -0.005 0.003
-2.066 0.885 -0.015 -0.028 0.004 0.001 0.006 -0.002
-0.005 -0.015 2.988 0.006 0.004 -0.668 0.003 -0.001
0.021 -0.028 0.006 2.897 0.006 0.003 -0.649 -0.002
-0.007 0.004 0.004 0.006 2.862 -0.001 -0.002 -0.635
0.005 0.001 -0.668 0.003 -0.001 0.158 -0.002 0.000
-0.005 0.006 0.003 -0.649 -0.002 -0.002 0.153 0.000
0.003 -0.002 -0.001 -0.002 -0.635 0.000 0.000 0.150
------------------------ 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 30306.46945-36072.32631 29896.89210 47.91422 68.52536 -0.67590
Hartree 34714.32152-29699.46816 33804.95447 7.28920 74.34026 14.77817
E(xc) -1328.39339 -1329.93433 -1327.70713 0.27547 -0.15185 -0.24417
Local -69279.28724 61506.88284-67923.18697 -53.89876 -149.75990 -22.32730
n-local 888.81129 906.86694 907.78670 -1.20875 0.50866 3.98607
augment -22.22432 -20.77679 -24.03938 -0.16662 0.25255 0.87929
Kinetic 4568.76132 4546.78370 4503.38943 -1.16086 6.19862 2.72214
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.9847166 -17.4154655 -17.3541193 -0.9560961 -0.0863060 -0.8816941
in kB -5.3206582 -13.2663561 -13.2196252 -0.7283131 -0.0657442 -0.6716368
external PRESSURE = -10.6022132 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
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.383E+00 0.146E+03 0.312E+01 0.351E+00 -.147E+03 -.357E+01 0.344E-01 0.590E+00 0.452E+00 -.182E-05 -.352E-04 0.318E-04
-.818E-01 0.893E+02 -.251E+01 0.397E-01 -.895E+02 0.219E+01 0.408E-01 0.204E+00 0.326E+00 0.188E-05 0.689E-04 -.632E-04
-.258E+00 0.147E+03 -.176E+01 0.231E+00 -.148E+03 0.231E+01 0.315E-01 0.436E+00 -.541E+00 0.166E-05 -.230E-04 -.191E-04
0.278E+00 0.938E+02 -.493E+00 -.303E+00 -.934E+02 0.437E+00 0.359E-01 -.392E+00 0.636E-01 0.541E-05 0.906E-04 0.251E-05
0.103E+02 -.313E+02 0.679E+02 -.895E+01 0.323E+02 -.683E+02 -.132E+01 -.106E+01 0.405E+00 0.545E-04 -.456E-03 -.312E-03
0.141E+02 -.340E+02 -.302E+02 -.141E+02 0.329E+02 0.317E+02 -.293E-01 0.106E+01 -.164E+01 0.354E-05 -.578E-03 0.216E-03
0.244E+00 0.335E+02 0.191E+01 -.161E+00 -.327E+02 -.272E+01 -.809E-01 -.791E+00 0.799E+00 -.544E-05 -.558E-04 0.110E-03
-.290E+01 0.214E+03 0.515E+02 0.290E+01 -.213E+03 -.529E+02 0.159E-02 -.105E+01 0.145E+01 -.703E-07 0.229E-03 -.173E-03
0.204E+01 0.349E+02 0.127E+01 -.200E+01 -.339E+02 -.310E+00 -.320E-01 -.956E+00 -.954E+00 0.133E-04 0.742E-04 0.156E-03
-.280E+01 0.216E+03 -.503E+02 0.282E+01 -.215E+03 0.517E+02 -.140E-01 -.129E+01 -.142E+01 0.287E-05 0.941E-04 -.120E-03
0.714E+01 -.389E+03 0.186E+02 -.321E+01 0.389E+03 -.173E+02 -.407E+01 -.740E+00 -.154E+01 -.482E-03 -.210E-03 -.452E-03
-.445E+00 0.147E+03 0.225E+01 0.415E+00 -.147E+03 -.262E+01 0.336E-01 0.151E+00 0.367E+00 -.129E-05 0.547E-04 -.176E-04
-.652E+00 0.921E+02 0.160E+01 0.571E+00 -.915E+02 -.152E+01 0.930E-01 -.504E+00 -.901E-01 -.662E-05 -.620E-05 0.361E-04
-.297E+00 0.144E+03 -.447E+01 0.282E+00 -.144E+03 0.463E+01 0.203E-01 0.503E+00 -.147E+00 0.276E-06 0.377E-04 0.698E-05
0.121E+00 0.844E+02 0.244E+01 -.127E+00 -.848E+02 -.191E+01 0.107E-01 0.441E+00 -.554E+00 0.854E-06 -.305E-04 0.273E-04
-.215E+01 -.324E+02 0.381E+02 0.214E+01 0.316E+02 -.389E+02 0.139E-01 0.843E+00 0.834E+00 -.312E-04 -.789E-03 0.178E-04
0.681E+01 -.577E+01 -.337E+02 -.663E+01 0.802E+01 0.348E+02 -.160E+00 -.217E+01 -.108E+01 -.623E-04 -.633E-03 0.622E-04
0.103E+01 0.340E+02 0.238E+00 -.876E+00 -.330E+02 -.773E+00 -.155E+00 -.921E+00 0.524E+00 0.134E-04 -.551E-04 -.196E-03
-.287E+01 0.217E+03 0.509E+02 0.289E+01 -.216E+03 -.524E+02 -.183E-01 -.134E+01 0.147E+01 -.245E-05 0.786E-04 0.134E-03
0.136E+01 0.282E+02 -.614E+01 -.144E+01 -.276E+02 0.625E+01 0.864E-01 -.575E+00 -.108E+00 -.163E-04 -.189E-03 -.867E-04
-.295E+01 0.215E+03 -.524E+02 0.296E+01 -.214E+03 0.540E+02 -.206E-02 -.105E+01 -.162E+01 0.608E-05 0.214E-03 0.158E-03
-.639E-01 0.146E+03 0.319E+01 0.545E-01 -.147E+03 -.365E+01 0.961E-02 0.538E+00 0.457E+00 0.223E-05 -.335E-04 0.298E-04
0.161E+00 0.904E+02 -.246E+01 -.113E+00 -.906E+02 0.218E+01 -.416E-01 0.129E+00 0.296E+00 -.954E-06 0.846E-04 -.659E-04
-.285E+00 0.146E+03 -.187E+01 0.251E+00 -.147E+03 0.238E+01 0.338E-01 0.494E+00 -.500E+00 -.208E-05 -.247E-04 -.190E-04
-.226E+00 0.936E+02 0.176E+00 0.258E+00 -.931E+02 -.137E+00 -.401E-01 -.494E+00 -.313E-01 -.558E-05 0.784E-04 0.308E-05
-.785E+01 0.122E+02 0.637E+02 0.775E+01 -.103E+02 -.641E+02 0.773E-01 -.173E+01 0.508E+00 -.703E-05 -.103E-02 -.763E-03
-.112E+02 -.396E+02 -.349E+02 0.107E+02 0.387E+02 0.363E+02 0.544E+00 0.865E+00 -.140E+01 -.896E-05 -.501E-03 0.785E-04
-.167E+00 0.363E+02 0.148E+01 0.918E-01 -.353E+02 -.251E+01 0.781E-01 -.102E+01 0.102E+01 -.297E-06 -.592E-04 0.120E-03
-.273E+01 0.214E+03 0.512E+02 0.272E+01 -.213E+03 -.527E+02 0.140E-01 -.108E+01 0.149E+01 0.904E-05 0.240E-03 -.184E-03
-.128E+01 0.312E+02 -.166E+01 0.142E+01 -.306E+02 0.234E+01 -.113E+00 -.512E+00 -.686E+00 -.954E-05 0.604E-04 0.135E-03
-.270E+01 0.215E+03 -.505E+02 0.271E+01 -.214E+03 0.519E+02 -.775E-02 -.124E+01 -.142E+01 -.861E-08 0.104E-03 -.108E-03
-.114E+00 0.147E+03 0.252E+01 0.871E-01 -.147E+03 -.284E+01 0.303E-01 0.192E+00 0.314E+00 0.222E-05 0.542E-04 -.192E-04
0.591E+00 0.919E+02 0.161E+01 -.515E+00 -.915E+02 -.153E+01 -.781E-01 -.412E+00 -.794E-01 0.530E-05 -.849E-05 0.399E-04
-.149E+00 0.145E+03 -.377E+01 0.125E+00 -.145E+03 0.404E+01 0.202E-01 0.386E+00 -.268E+00 -.192E-06 0.424E-04 0.801E-05
-.322E-01 0.868E+02 0.230E+01 0.640E-01 -.872E+02 -.180E+01 -.361E-01 0.389E+00 -.520E+00 0.257E-06 -.154E-04 0.261E-04
0.833E+01 -.255E+02 0.378E+02 -.860E+01 0.246E+02 -.384E+02 0.272E+00 0.880E+00 0.679E+00 -.159E-04 -.840E-03 0.442E-04
-.802E+01 0.479E+01 -.496E+02 0.793E+01 -.403E+01 0.511E+02 0.731E-01 -.743E+00 -.155E+01 0.836E-04 -.123E-02 0.447E-03
-.149E+00 0.381E+02 -.186E+01 0.123E+00 -.372E+02 0.121E+01 0.282E-01 -.984E+00 0.671E+00 -.703E-05 -.110E-03 -.241E-03
-.288E+01 0.217E+03 0.509E+02 0.289E+01 -.216E+03 -.524E+02 -.576E-02 -.134E+01 0.148E+01 0.435E-05 0.914E-04 0.121E-03
-.174E+01 0.328E+02 -.333E+01 0.171E+01 -.322E+02 0.351E+01 0.332E-01 -.592E+00 -.170E+00 0.133E-04 -.224E-03 -.511E-04
-.286E+01 0.215E+03 -.523E+02 0.286E+01 -.214E+03 0.538E+02 0.216E-02 -.111E+01 -.153E+01 -.995E-06 0.226E-03 0.171E-03
0.129E+02 -.377E+03 -.341E+02 -.157E+02 0.379E+03 0.313E+02 0.294E+01 -.242E+01 0.290E+01 0.439E-03 0.156E-03 0.438E-03
0.110E+02 -.159E+03 -.477E+01 -.152E+02 0.159E+03 0.260E+02 0.415E+01 -.293E-01 -.213E+02 -.294E-03 -.203E-02 -.140E-02
0.429E+01 -.440E+03 0.206E+01 0.178E+02 0.461E+03 0.421E+01 -.221E+02 -.210E+02 -.626E+01 -.117E-03 -.173E-02 0.554E-03
0.258E+02 0.631E+03 0.499E+02 -.495E+02 -.652E+03 -.564E+02 0.237E+02 0.211E+02 0.649E+01 0.665E-04 0.810E-03 -.292E-03
0.262E+02 0.631E+03 -.497E+02 -.501E+02 -.652E+03 0.563E+02 0.239E+02 0.210E+02 -.654E+01 0.931E-05 0.137E-03 -.149E-03
-.537E+01 -.429E+03 0.959E+01 0.273E+02 0.451E+03 -.158E+02 -.219E+02 -.218E+02 0.624E+01 -.220E-03 -.149E-02 0.348E-03
0.166E+02 -.399E+03 -.140E+03 -.160E+02 0.415E+03 0.162E+03 -.664E+00 -.160E+02 -.218E+02 -.340E-03 -.111E-02 0.141E-03
0.264E+02 0.630E+03 0.509E+02 -.503E+02 -.651E+03 -.573E+02 0.239E+02 0.209E+02 0.639E+01 0.224E-04 0.140E-03 0.161E-03
0.260E+02 0.623E+03 -.503E+02 -.498E+02 -.643E+03 0.560E+02 0.238E+02 0.201E+02 -.569E+01 0.454E-04 0.823E-03 0.275E-03
0.325E+02 -.286E+03 0.214E+02 -.524E+02 0.282E+03 0.499E+01 0.199E+02 0.366E+01 -.264E+02 0.142E-03 -.125E-02 -.674E-03
-.500E+02 -.442E+03 -.369E+01 0.723E+02 0.463E+03 0.894E+01 -.223E+02 -.213E+02 -.526E+01 0.182E-04 -.157E-02 0.502E-03
0.260E+02 0.630E+03 0.500E+02 -.496E+02 -.651E+03 -.564E+02 0.237E+02 0.212E+02 0.639E+01 0.297E-04 0.827E-03 -.294E-03
0.261E+02 0.629E+03 -.496E+02 -.500E+02 -.650E+03 0.561E+02 0.238E+02 0.209E+02 -.646E+01 0.120E-04 0.133E-03 -.153E-03
-.408E+02 -.452E+03 0.930E+01 0.621E+02 0.474E+03 -.161E+02 -.213E+02 -.220E+02 0.674E+01 -.206E-03 -.153E-02 0.300E-03
-.145E+02 -.218E+03 -.233E+02 0.147E+02 0.217E+03 0.573E+01 -.320E+00 0.853E+00 0.176E+02 0.423E-03 -.180E-02 0.646E-03
0.262E+02 0.630E+03 0.510E+02 -.501E+02 -.651E+03 -.574E+02 0.239E+02 0.208E+02 0.638E+01 -.105E-04 0.143E-03 0.165E-03
0.262E+02 0.626E+03 -.506E+02 -.500E+02 -.646E+03 0.565E+02 0.238E+02 0.205E+02 -.590E+01 0.262E-04 0.815E-03 0.272E-03
0.405E+02 -.881E+02 0.311E+02 -.456E+02 0.892E+02 -.356E+02 0.514E+01 -.109E+01 0.443E+01 0.473E-05 -.229E-03 0.938E-04
-.413E+02 0.110E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.529E+01 0.806E+00 -.469E+01 0.194E-04 0.136E-03 -.208E-05
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.874E+00 0.471E+01 0.945E-05 0.126E-04 -.137E-04
0.402E+02 -.858E+02 -.277E+02 -.452E+02 0.869E+02 0.321E+02 0.499E+01 -.108E+01 -.432E+01 -.171E-03 -.202E-03 0.199E-03
0.879E+01 -.100E+03 0.192E+02 -.864E+01 0.105E+03 -.261E+02 -.424E-01 -.435E+01 0.627E+01 -.954E-04 -.753E-04 -.107E-03
-.417E+02 0.111E+03 -.309E+02 0.470E+02 -.112E+03 0.356E+02 -.531E+01 0.896E+00 -.470E+01 -.108E-04 0.163E-04 0.151E-05
-.413E+02 0.110E+03 0.301E+02 0.466E+02 -.111E+03 -.347E+02 -.529E+01 0.925E+00 0.464E+01 0.922E-06 0.135E-03 0.198E-04
-.228E+02 -.126E+03 0.258E+02 0.273E+02 0.133E+03 -.263E+02 -.446E+01 -.642E+01 0.454E+00 -.151E-04 -.207E-03 -.399E-04
0.385E+02 -.844E+02 0.306E+02 -.438E+02 0.854E+02 -.350E+02 0.526E+01 -.994E+00 0.437E+01 0.116E-03 -.231E-03 0.176E-03
-.414E+02 0.111E+03 -.312E+02 0.467E+02 -.112E+03 0.359E+02 -.529E+01 0.850E+00 -.470E+01 0.298E-04 0.130E-03 0.490E-05
-.417E+02 0.111E+03 0.311E+02 0.470E+02 -.112E+03 -.359E+02 -.531E+01 0.885E+00 0.470E+01 0.210E-04 0.114E-04 -.281E-04
0.328E+02 -.859E+02 -.317E+02 -.377E+02 0.869E+02 0.361E+02 0.488E+01 -.103E+01 -.439E+01 -.194E-03 -.210E-03 0.228E-03
-.417E+02 0.111E+03 -.311E+02 0.470E+02 -.112E+03 0.358E+02 -.531E+01 0.866E+00 -.471E+01 0.148E-05 0.115E-04 0.909E-05
-.413E+02 0.110E+03 0.304E+02 0.466E+02 -.111E+03 -.351E+02 -.528E+01 0.869E+00 0.466E+01 0.110E-04 0.134E-03 0.471E-05
0.255E+01 -.491E+02 0.184E+01 -.253E+01 0.400E+02 -.249E+01 -.616E-01 0.794E+01 0.559E+00 -.185E-04 0.110E-03 -.776E-05
0.273E+02 -.594E+03 -.570E+02 -.325E+02 0.609E+03 0.567E+02 0.514E+01 -.145E+02 0.231E+00 -.118E-03 0.356E-03 -.196E-03
-.210E+03 -.822E+03 -.505E+02 0.254E+03 0.837E+03 0.420E+02 -.445E+02 -.146E+02 0.854E+01 0.138E-02 0.337E-04 -.130E-03
0.125E+03 -.864E+03 0.335E+03 -.142E+03 0.882E+03 -.371E+03 0.169E+02 -.175E+02 0.369E+02 -.494E-03 -.655E-03 -.284E-03
0.414E+02 -.804E+03 -.322E+03 -.512E+02 0.818E+03 0.366E+03 0.980E+01 -.138E+02 -.441E+02 0.119E-03 -.339E-03 0.102E-02
0.189E+03 -.756E+03 -.316E+02 -.212E+03 0.766E+03 0.391E+02 0.228E+02 -.101E+02 -.751E+01 -.164E-02 -.258E-03 -.239E-03
0.121E+02 -.827E+03 -.244E+02 -.128E+02 0.877E+03 0.278E+02 0.666E+00 -.489E+02 -.328E+01 -.107E-03 0.103E-02 0.311E-04
-.239E+03 -.699E+03 0.232E+03 0.272E+03 0.702E+03 -.247E+03 -.325E+02 -.329E+01 0.152E+02 0.866E-03 -.113E-02 -.127E-02
-----------------------------------------------------------------------------------------------
-.758E+02 0.721E+02 0.375E+02 0.227E-12 0.796E-12 0.199E-12 0.759E+02 -.721E+02 -.374E+02 -.689E-03 -.151E-01 -.399E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51062 7.79890 0.67830 0.002448 -0.001098 -0.003469
6.51546 9.75707 4.81557 -0.001712 -0.001124 0.007244
0.76274 7.79137 2.08695 0.003436 -0.002558 0.006075
0.76419 9.71469 3.44445 0.010182 0.004779 0.006868
6.59133 13.74657 4.76497 0.043598 -0.081984 -0.053590
0.80000 13.62401 3.30796 -0.051281 -0.009936 -0.061715
6.50150 11.62290 0.71843 0.002346 0.006901 -0.010632
6.48219 5.82433 4.79271 0.002657 0.003229 0.005033
0.76360 11.61769 2.08900 0.005482 0.003369 0.007148
0.73289 5.80464 3.39898 0.003187 0.000159 -0.000112
2.69562 16.69351 5.61233 -0.136431 0.111360 -0.194393
6.51438 7.80543 6.12513 0.003012 0.000544 -0.005338
6.51076 9.73947 10.17411 0.012074 0.002165 -0.011492
0.76562 7.84044 7.52774 0.004784 0.010377 0.003596
0.77159 9.83357 8.81014 0.003623 0.006245 -0.021305
6.53094 13.61539 10.30709 0.001878 0.043721 0.014043
0.79239 13.76421 8.89296 0.013924 0.086246 -0.026050
6.52283 11.75822 6.07460 0.001132 0.028845 -0.012432
6.48270 5.80686 10.21493 0.003489 -0.000292 0.002944
0.77627 11.82288 7.48312 0.009111 0.016478 0.001153
0.73693 5.83694 8.83205 0.007536 0.003125 -0.007950
2.67864 7.79993 0.67930 -0.000174 -0.007127 -0.006053
2.68210 9.76055 4.81110 0.006184 -0.024843 0.011880
4.59483 7.80325 2.08594 -0.000324 0.005081 0.008624
4.60179 9.72520 3.44952 -0.008747 0.006993 0.006451
2.70574 13.70288 4.70730 -0.021357 0.147359 0.157020
4.65886 13.71638 3.37010 0.051372 -0.011416 0.008238
2.70910 11.62046 0.74508 0.002423 -0.000523 -0.011311
2.64789 5.81820 4.79092 0.001101 0.011657 0.006844
4.61797 11.66902 2.15183 0.023628 0.023285 -0.001462
4.56582 5.81728 3.40151 -0.001691 -0.004264 -0.000192
2.67533 7.80306 6.11913 0.003338 0.008218 -0.011319
2.68921 9.74563 10.18387 -0.003208 -0.007917 -0.002342
4.59311 7.81867 7.51643 -0.003971 0.003401 -0.001115
4.59816 9.79612 8.80377 -0.004700 0.021261 -0.016568
2.71088 13.60273 10.33242 0.005488 0.003160 0.008412
4.60450 13.71887 8.87365 -0.010845 0.017211 -0.002857
2.69337 11.76229 6.07131 0.002483 -0.074941 0.018265
2.65321 5.80667 10.21637 -0.000234 0.002049 0.005327
4.60704 11.77804 7.48713 -0.003382 0.008361 0.005519
4.56719 5.82457 8.82811 0.001593 0.002667 -0.003392
4.50601 16.78823 8.07539 0.090892 0.095561 0.080460
2.58415 14.99339 5.68153 -0.015017 -0.094249 -0.040226
0.86533 14.92924 2.25817 0.023424 0.004397 0.010755
2.56641 4.51251 5.85619 -0.006608 0.010529 -0.007483
0.64837 4.49441 2.33984 -0.006750 -0.000729 0.007193
2.78973 14.92598 0.50789 0.004937 -0.005565 -0.007523
0.84017 15.31241 8.45057 -0.023767 -0.466131 0.615301
2.56622 4.50250 0.44517 -0.006861 0.000107 -0.008139
0.65123 4.55758 7.73622 -0.007721 0.002756 0.010220
6.70610 14.96367 5.84603 0.043592 0.069608 0.056085
4.72603 14.97722 2.27520 0.044986 0.000128 -0.012481
6.39595 4.52139 5.86048 -0.006514 -0.005802 -0.007816
4.48317 4.50961 2.33912 -0.006330 -0.004899 0.007512
6.60000 14.94411 0.47988 0.026747 -0.016019 -0.036368
4.55966 15.12736 8.06523 -0.072429 -0.105870 0.015396
6.39787 4.50248 0.44333 -0.006966 -0.001565 -0.007924
4.48151 4.53812 7.74094 -0.006727 -0.000526 0.010627
0.09694 15.05204 1.61501 -0.018132 -0.006124 -0.007223
7.15544 4.43971 6.51310 0.008806 -0.001907 0.005854
1.40671 4.40400 1.68850 0.009020 -0.000164 -0.005080
2.02054 15.04793 1.15695 -0.017723 0.009218 0.015244
0.84852 15.84659 7.62351 0.106709 0.349132 -0.603934
7.15633 4.40876 1.09424 0.009012 -0.000985 0.004769
1.41392 4.45852 7.08940 0.009363 0.003181 -0.004525
7.28314 15.76168 5.75988 -0.040937 -0.015969 0.001421
3.94556 15.08435 1.64520 -0.028897 0.023343 -0.028956
3.32517 4.42508 6.50844 0.008394 0.005061 0.003009
5.24152 4.41753 1.68790 0.008609 -0.002135 -0.006729
5.84289 15.06071 1.14492 -0.032342 0.007105 0.027063
3.32450 4.41293 1.09679 0.010067 -0.001277 0.006076
5.24233 4.44719 7.09078 0.011351 -0.001491 -0.005490
3.35635 19.08289 7.08114 -0.040851 -1.178126 -0.091625
3.39814 17.45565 7.00072 -0.118510 -0.207759 -0.094235
6.01089 17.23888 7.79631 -0.011092 0.075795 -0.024847
2.03912 17.29636 4.24666 0.008786 -0.046789 0.329022
4.18476 17.20212 9.58787 -0.023747 -0.030701 -0.030395
1.08120 16.76358 6.34790 0.021893 -0.031800 -0.036821
3.34683 20.02839 7.14639 -0.009659 1.448977 0.111082
4.23211 16.70255 4.90564 0.077544 -0.238538 -0.074869
-----------------------------------------------------------------------------------
total drift: 0.030658 -0.023211 0.078085
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9540284942 eV
energy without entropy= -445.8756007413 energy(sigma->0) = -445.92788591
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.930 0.062 1.715
3 0.725 0.925 0.057 1.707
4 0.723 0.934 0.062 1.720
5 0.705 0.919 0.174 1.797
6 0.714 0.919 0.153 1.786
7 0.727 0.939 0.059 1.725
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.595 0.887 0.453 1.935
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.921 0.056 1.703
15 0.723 0.916 0.059 1.699
16 0.719 0.902 0.153 1.774
17 0.708 0.904 0.184 1.796
18 0.727 0.918 0.055 1.701
19 0.706 0.917 0.149 1.773
20 0.727 0.910 0.054 1.690
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.928 0.061 1.712
24 0.725 0.924 0.057 1.706
25 0.723 0.934 0.063 1.720
26 0.706 0.927 0.182 1.815
27 0.714 0.906 0.153 1.774
28 0.727 0.939 0.059 1.725
29 0.706 0.914 0.148 1.768
30 0.728 0.929 0.058 1.715
31 0.707 0.915 0.148 1.770
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.707
36 0.718 0.905 0.154 1.778
37 0.707 0.903 0.176 1.785
38 0.727 0.920 0.056 1.703
39 0.706 0.917 0.149 1.772
40 0.725 0.916 0.055 1.696
41 0.706 0.915 0.149 1.770
42 0.630 0.953 0.482 2.065
43 1.243 2.952 0.006 4.201
44 1.247 2.939 0.009 4.195
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.937 0.009 4.194
48 1.240 2.963 0.008 4.211
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.948 0.009 4.200
52 1.247 2.940 0.009 4.197
53 1.247 2.932 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.238 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 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.138 0.006 0.000 0.145
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.140 0.006 0.000 0.146
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.140 0.008 0.001 0.149
74 1.010 2.074 0.006 3.091
75 1.475 3.749 0.006 5.229
76 1.473 3.747 0.005 5.226
77 1.474 3.748 0.006 5.228
78 1.471 3.741 0.003 5.215
79 1.471 3.758 0.007 5.236
80 1.476 3.730 0.004 5.210
--------------------------------------------------
tot 61.82 110.36 5.04 177.22
total amount of memory used by VASP MPI-rank0 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. 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): 778.629
User time (sec): 776.813
System time (sec): 1.816
Elapsed time (sec): 778.679
Maximum memory used (kb): 1583160.
Average memory used (kb): N/A
Minor page faults: 180278
Major page faults: 0
Voluntary context switches: 8188