iterations/neb0_image09_iter22_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 13:02:00
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 0.062- 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 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 3 2.35 2 2.35 23 2.35
5 0.861 0.543 0.440- 51 1.63 6 2.37 27 2.38 18 2.38
6 0.103 0.538 0.305- 44 1.68 9 2.34 26 2.37 5 2.37
7 0.847 0.459 0.067- 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 0.099 0.459 0.192- 4 2.34 6 2.34 7 2.36 28 2.37
10 0.096 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.350 0.659 0.517- 76 1.62 43 1.71 80 1.71 74 1.73 78 1.80
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 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 0.104 0.543 0.821- 48 1.60 16 2.39 36 2.40 20 2.41
18 0.851 0.465 0.560- 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 0.466 0.690- 38 2.38 18 2.38 15 2.39 17 2.41
21 0.096 0.231 0.815- 50 1.69 19 2.36 39 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 0.443- 32 2.35 25 2.35 4 2.35 38 2.36
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 0.350 0.541 0.436- 43 1.62 6 2.37 27 2.38 38 2.38
27 0.607 0.542 0.313- 52 1.67 26 2.38 5 2.38 30 2.38
28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.462 0.200- 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 0.600 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 0.954- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.541 0.819- 56 1.63 40 2.38 36 2.39 16 2.40
38 0.352 0.463 0.561- 23 2.36 40 2.38 20 2.38 26 2.38
39 0.346 0.229 0.943- 49 1.69 41 2.36 21 2.36 22 2.38
40 0.602 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.593 0.663 0.743- 75 1.60 77 1.60 56 1.66 74 1.69
43 0.332 0.592 0.525- 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 0.178 0.216- 61 1.00 10 1.69
47 0.364 0.590 0.047- 62 1.01 36 1.67
48 0.109 0.604 0.782- 63 1.01 17 1.60
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.874 0.591 0.540- 66 0.99 5 1.63
52 0.617 0.591 0.209- 67 1.01 27 1.67
53 0.835 0.179 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.02 16 1.67
56 0.596 0.597 0.743- 37 1.63 42 1.66
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.184 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.107 0.627 0.705- 48 1.01
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.953 0.622 0.535- 51 0.99
67 0.515 0.596 0.151- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.175 0.156- 54 1.00
70 0.763 0.594 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.442 0.752 0.647- 79 0.99
74 0.446 0.688 0.644- 42 1.69 11 1.73
75 0.791 0.681 0.721- 42 1.60
76 0.263 0.682 0.392- 11 1.62
77 0.541 0.680 0.880- 42 1.60
78 0.138 0.663 0.588- 11 1.80
79 0.436 0.790 0.662- 73 0.99
80 0.556 0.658 0.455- 11 1.71
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)
0.849550360 0.308049050 0.062413210
0.850225800 0.385367840 0.444320080
0.099505740 0.307702530 0.192400160
0.099654790 0.383671910 0.317567820
0.860619690 0.543201550 0.439645170
0.102872150 0.537744190 0.304646850
0.846925420 0.459235580 0.066712070
0.845947330 0.230083020 0.442253810
0.099297100 0.458721620 0.192086100
0.095655400 0.229280600 0.313589040
0.350134500 0.659234690 0.517202710
0.850230390 0.308326150 0.565090080
0.849287000 0.384816100 0.939024330
0.099834120 0.309714020 0.694761590
0.100674150 0.388334280 0.813188990
0.852263940 0.537594030 0.950882190
0.104112990 0.543204970 0.820792840
0.851255790 0.464517860 0.559929550
0.845969290 0.229345760 0.942536790
0.101329080 0.466416590 0.689939810
0.096130250 0.230567930 0.814904850
0.349639380 0.308068070 0.062550820
0.350258960 0.384703560 0.443306820
0.599663190 0.308312160 0.192380480
0.600791130 0.384305580 0.317964760
0.349854080 0.540762300 0.435637140
0.607083190 0.542481200 0.312837040
0.354403510 0.459023360 0.069179830
0.345482040 0.229693630 0.442150060
0.602340690 0.461640280 0.200358720
0.595799390 0.229842580 0.313870160
0.349074090 0.307878460 0.564839640
0.351489630 0.384963800 0.939717340
0.599517410 0.308787860 0.693510870
0.600312840 0.386973610 0.811973830
0.354455420 0.537180030 0.953584780
0.601259540 0.541472020 0.819007880
0.351806060 0.463297830 0.560518170
0.346210990 0.229351490 0.942685230
0.601643300 0.465080800 0.690666970
0.595988780 0.230065750 0.814589470
0.593424630 0.662512350 0.743341280
0.331855010 0.591982640 0.524659240
0.113205670 0.589476740 0.208478720
0.334827210 0.178080020 0.540251310
0.084540880 0.177525960 0.215919580
0.363515970 0.589557360 0.046663430
0.109264550 0.603969620 0.781624510
0.334852440 0.177858790 0.041053810
0.085003370 0.180055430 0.713807630
0.873608000 0.590997950 0.540276620
0.616860730 0.591453170 0.209469190
0.834576700 0.178616090 0.540719520
0.585034450 0.178181720 0.215898740
0.861729000 0.590211650 0.043539050
0.595846360 0.596807240 0.742914400
0.834864450 0.177849020 0.040883840
0.584726440 0.179284100 0.714256230
0.013232670 0.594401490 0.148986950
0.933723940 0.175366790 0.600951450
0.183557220 0.173987340 0.155808500
0.263466640 0.594185790 0.107005310
0.107282990 0.626556340 0.705191900
0.933864660 0.174188100 0.100993630
0.184573720 0.176168640 0.654092510
0.952915690 0.621640510 0.534655380
0.515415380 0.595693590 0.150778170
0.433819220 0.174751840 0.600537650
0.684013600 0.174540850 0.155774620
0.763402380 0.594389410 0.105563470
0.433872010 0.174356770 0.101185010
0.684081500 0.175743470 0.654251750
0.441932130 0.752062270 0.647285450
0.446291520 0.688497790 0.644239240
0.790736650 0.680676690 0.721035360
0.262970980 0.682105350 0.392046660
0.540826660 0.680209430 0.879995650
0.137782200 0.663149370 0.587666010
0.436037810 0.790478110 0.661916690
0.555958320 0.657849910 0.455314800
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)
0.84955036 0.30804905 0.06241321
0.85022580 0.38536784 0.44432008
0.09950574 0.30770253 0.19240016
0.09965479 0.38367191 0.31756782
0.86061969 0.54320155 0.43964517
0.10287215 0.53774419 0.30464685
0.84692542 0.45923558 0.06671207
0.84594733 0.23008302 0.44225381
0.09929710 0.45872162 0.19208610
0.09565540 0.22928060 0.31358904
0.35013450 0.65923469 0.51720271
0.85023039 0.30832615 0.56509008
0.84928700 0.38481610 0.93902433
0.09983412 0.30971402 0.69476159
0.10067415 0.38833428 0.81318899
0.85226394 0.53759403 0.95088219
0.10411299 0.54320497 0.82079284
0.85125579 0.46451786 0.55992955
0.84596929 0.22934576 0.94253679
0.10132908 0.46641659 0.68993981
0.09613025 0.23056793 0.81490485
0.34963938 0.30806807 0.06255082
0.35025896 0.38470356 0.44330682
0.59966319 0.30831216 0.19238048
0.60079113 0.38430558 0.31796476
0.34985408 0.54076230 0.43563714
0.60708319 0.54248120 0.31283704
0.35440351 0.45902336 0.06917983
0.34548204 0.22969363 0.44215006
0.60234069 0.46164028 0.20035872
0.59579939 0.22984258 0.31387016
0.34907409 0.30787846 0.56483964
0.35148963 0.38496380 0.93971734
0.59951741 0.30878786 0.69351087
0.60031284 0.38697361 0.81197383
0.35445542 0.53718003 0.95358478
0.60125954 0.54147202 0.81900788
0.35180606 0.46329783 0.56051817
0.34621099 0.22935149 0.94268523
0.60164330 0.46508080 0.69066697
0.59598878 0.23006575 0.81458947
0.59342463 0.66251235 0.74334128
0.33185501 0.59198264 0.52465924
0.11320567 0.58947674 0.20847872
0.33482721 0.17808002 0.54025131
0.08454088 0.17752596 0.21591958
0.36351597 0.58955736 0.04666343
0.10926455 0.60396962 0.78162451
0.33485244 0.17785879 0.04105381
0.08500337 0.18005543 0.71380763
0.87360800 0.59099795 0.54027662
0.61686073 0.59145317 0.20946919
0.83457670 0.17861609 0.54071952
0.58503445 0.17818172 0.21589874
0.86172900 0.59021165 0.04353905
0.59584636 0.59680724 0.74291440
0.83486445 0.17784902 0.04088384
0.58472644 0.17928410 0.71425623
0.01323267 0.59440149 0.14898695
0.93372394 0.17536679 0.60095145
0.18355722 0.17398734 0.15580850
0.26346664 0.59418579 0.10700531
0.10728299 0.62655634 0.70519190
0.93386466 0.17418810 0.10099363
0.18457372 0.17616864 0.65409251
0.95291569 0.62164051 0.53465538
0.51541538 0.59569359 0.15077817
0.43381922 0.17475184 0.60053765
0.68401360 0.17454085 0.15577462
0.76340238 0.59438941 0.10556347
0.43387201 0.17435677 0.10118501
0.68408150 0.17574347 0.65425175
0.44193213 0.75206227 0.64728545
0.44629152 0.68849779 0.64423924
0.79073665 0.68067669 0.72103536
0.26297098 0.68210535 0.39204666
0.54082666 0.68020943 0.87999565
0.13778220 0.66314937 0.58766601
0.43603781 0.79047811 0.66191669
0.55595832 0.65784991 0.45531480
position of ions in cartesian coordinates (Angst):
6.51018936 7.80171185 0.67638818
6.51536533 9.75990299 4.81521223
0.76252244 7.79293582 2.08509056
0.76366462 9.71695153 3.44156503
6.59501475 13.75723110 4.76454902
0.78831957 13.61901690 3.30153712
6.49007419 11.63069215 0.72297605
6.48257898 5.82712858 4.79281952
0.76092361 11.61767549 2.08168701
0.73301690 5.80680633 3.39844596
2.68311569 16.69590961 5.60506024
6.51540050 7.80872974 6.12402812
6.50817121 9.74592951 10.17645081
0.76503884 7.84387921 7.52931199
0.77147608 9.83503164 8.81274051
6.53098380 13.61521392 10.30495752
0.79782825 13.75731771 8.89514541
6.52325824 11.76447223 6.06810212
6.48274727 5.80845659 10.21451625
0.77649487 11.81255984 7.47705711
0.73665572 5.83940951 8.83133573
2.67932153 7.80219355 0.67787950
2.68406944 9.74307930 4.80423127
4.59527899 7.80837543 2.08487728
4.60392251 9.73299998 3.44586677
2.68096680 13.69545416 4.72111295
4.65213919 13.73898737 3.39029634
2.71582954 11.62531742 0.74971980
2.64746342 5.81726681 4.79169516
4.61579694 11.69159406 2.17133954
4.56567031 5.82103915 3.40149253
2.67498966 7.79739145 6.12131404
2.69350018 9.74967019 10.18396114
4.59416186 7.82042310 7.51575761
4.60025732 9.80057104 8.79957151
2.71622733 13.60472888 10.33424619
4.60751198 13.71342867 8.87580134
2.69592502 11.73357350 6.07448114
2.65304944 5.80860171 10.21612494
4.61045277 11.77872936 7.48493753
4.56712162 5.82669120 8.82791788
4.54747228 16.77892028 8.05578272
2.54303813 14.99267074 5.68586860
0.86750637 14.92920581 2.25933809
2.56581439 4.51009020 5.85484391
0.64784522 4.49605797 2.33997663
2.78565923 14.93124761 0.50570372
0.83730517 15.29625539 8.47066804
2.56600773 4.50448729 0.44491081
0.65138932 4.56011983 7.73571888
6.69454546 14.96773228 5.85511820
4.72706546 14.97926127 2.27007207
6.39544471 4.52366682 5.85991803
4.48317749 4.51266588 2.33975078
6.60351550 14.94781829 0.47184401
4.56603024 15.11485952 8.05115651
6.39764977 4.50423985 0.44306880
4.48081718 4.54058497 7.74058047
0.10140327 15.05393102 1.61461031
7.15521992 4.44137440 6.51266711
1.40661733 4.40643817 1.68853722
2.01897121 15.04846815 1.15964437
0.82212028 15.86829118 7.64234797
7.15629828 4.41152266 1.09449423
1.41440687 4.46168221 7.08857059
7.30228822 15.74379188 5.79419936
3.94967960 15.08665500 1.63402223
3.32440006 4.42580005 6.50818265
5.24166462 4.42045648 1.68817006
5.85002878 15.05362508 1.14401877
3.32480460 4.41579443 1.09656826
5.24218494 4.45091427 7.09029632
3.38657011 19.04687946 7.01480072
3.41997655 17.43703273 6.98178815
6.05949402 17.23895399 7.81404767
2.01517292 17.27513652 4.24871159
4.14440878 17.22712007 9.53674166
1.05583878 16.79505357 6.36868934
3.34140134 20.01980671 7.17336327
4.26036420 16.66083839 4.93436487
--------------------------------------------------------------------------------------------------------
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 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. 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 2356
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2095801E+04 (-0.1161086E+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 = 24168.34333839
-Hartree energ DENC = -38344.50369801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.17913085
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00556455
eigenvalues EBANDS = -538.30004224
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2095.80051732 eV
energy without entropy = 2095.80608187 energy(sigma->0) = 2095.80237217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2238514E+04 (-0.2149094E+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 = 24168.34333839
-Hartree energ DENC = -38344.50369801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.17913085
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01795899
eigenvalues EBANDS = -2776.83769536
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.71361226 eV
energy without entropy = -142.73157125 energy(sigma->0) = -142.71959859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3236044E+03 (-0.3202461E+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 = 24168.34333839
-Hartree energ DENC = -38344.50369801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.17913085
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01469384
eigenvalues EBANDS = -3100.40943701
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.31800673 eV
energy without entropy = -466.30331290 energy(sigma->0) = -466.31310879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1277697E+02 (-0.1272926E+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 = 24168.34333839
-Hartree energ DENC = -38344.50369801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.17913085
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01636600
eigenvalues EBANDS = -3113.18473079
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.09497268 eV
energy without entropy = -479.07860668 energy(sigma->0) = -479.08951735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4528879E+00 (-0.4526608E+00)
number of electron 325.9999817 magnetization
augmentation part 12.1991777 magnetization
Broyden mixing:
rms(total) = 0.42676E+01 rms(broyden)= 0.42643E+01
rms(prec ) = 0.44511E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24168.34333839
-Hartree energ DENC = -38344.50369801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.17913085
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01641052
eigenvalues EBANDS = -3113.63757416
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.54786057 eV
energy without entropy = -479.53145005 energy(sigma->0) = -479.54239040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3234220E+02 (-0.1430370E+02)
number of electron 325.9999842 magnetization
augmentation part 9.4316176 magnetization
Broyden mixing:
rms(total) = 0.27059E+01 rms(broyden)= 0.27040E+01
rms(prec ) = 0.27665E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9086
0.9086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24168.34333839
-Hartree energ DENC = -38749.51913334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.38950192
PAW double counting = 19887.90138418 -19218.89946670
entropy T*S EENTRO = 0.00820949
eigenvalues EBANDS = -2696.31136875
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.20566061 eV
energy without entropy = -447.21387010 energy(sigma->0) = -447.20839711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1721407E+01 (-0.7226397E+01)
number of electron 325.9999850 magnetization
augmentation part 9.1012343 magnetization
Broyden mixing:
rms(total) = 0.13629E+01 rms(broyden)= 0.13611E+01
rms(prec ) = 0.14299E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9948
1.1965 0.7931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24168.34333839
-Hartree energ DENC = -38803.75366846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.37253154
PAW double counting = 26841.67593035 -26172.67670923
entropy T*S EENTRO = -0.01382903
eigenvalues EBANDS = -2647.75653555
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.92706778 eV
energy without entropy = -448.91323875 energy(sigma->0) = -448.92245811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) : 0.2608611E+01 (-0.8095540E+00)
number of electron 325.9999847 magnetization
augmentation part 9.0509868 magnetization
Broyden mixing:
rms(total) = 0.92066E+00 rms(broyden)= 0.91862E+00
rms(prec ) = 0.98553E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0371
1.3962 1.1975 0.5175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24168.34333839
-Hartree energ DENC = -38811.94734192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.92953368
PAW double counting = 30763.07982174 -30093.67435803
entropy T*S EENTRO = -0.01685859
eigenvalues EBANDS = -2639.91446664
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.31845717 eV
energy without entropy = -446.30159858 energy(sigma->0) = -446.31283764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.5722206E+00 (-0.1891799E+01)
number of electron 325.9999849 magnetization
augmentation part 9.4096841 magnetization
Broyden mixing:
rms(total) = 0.51803E+00 rms(broyden)= 0.51463E+00
rms(prec ) = 0.59825E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1443
2.2101 0.9659 0.9659 0.4353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24168.34333839
-Hartree energ DENC = -38830.12523219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.44201633
PAW double counting = 32969.59988020 -32300.05147883
entropy T*S EENTRO = -0.00668675
eigenvalues EBANDS = -2623.97438915
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.89067779 eV
energy without entropy = -446.88399104 energy(sigma->0) = -446.88844887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.9729091E+00 (-0.7644954E-01)
number of electron 325.9999846 magnetization
augmentation part 9.2261273 magnetization
Broyden mixing:
rms(total) = 0.22211E+00 rms(broyden)= 0.21991E+00
rms(prec ) = 0.23954E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1468
2.2872 1.0521 1.0521 0.9330 0.4098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24168.34333839
-Hartree energ DENC = -38858.81051507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37941851
PAW double counting = 34912.45092615 -34243.15804173
entropy T*S EENTRO = -0.06514121
eigenvalues EBANDS = -2596.93962797
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91776874 eV
energy without entropy = -445.85262753 energy(sigma->0) = -445.89605500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.4692950E-01 (-0.1074435E+00)
number of electron 325.9999850 magnetization
augmentation part 9.2735987 magnetization
Broyden mixing:
rms(total) = 0.24774E+00 rms(broyden)= 0.24642E+00
rms(prec ) = 0.29147E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1056
2.2648 1.5594 0.9447 0.9447 0.5412 0.3787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24168.34333839
-Hartree energ DENC = -38863.47392701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86851002
PAW double counting = 35004.79841136 -34335.47124915
entropy T*S EENTRO = -0.04641726
eigenvalues EBANDS = -2592.86523879
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96469824 eV
energy without entropy = -445.91828098 energy(sigma->0) = -445.94922582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1839936E-01 (-0.1368875E+00)
number of electron 325.9999847 magnetization
augmentation part 9.1175708 magnetization
Broyden mixing:
rms(total) = 0.33907E+00 rms(broyden)= 0.33687E+00
rms(prec ) = 0.38392E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1760
2.2943 2.2943 0.9353 0.9353 0.9400 0.4969 0.3361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24168.34333839
-Hartree energ DENC = -38861.89182117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97557423
PAW double counting = 34934.07075593 -34264.68422105
entropy T*S EENTRO = -0.04337482
eigenvalues EBANDS = -2594.63522332
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98309760 eV
energy without entropy = -445.93972279 energy(sigma->0) = -445.96863933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) :-0.6123053E-01 (-0.2192992E+00)
number of electron 325.9999850 magnetization
augmentation part 9.3325859 magnetization
Broyden mixing:
rms(total) = 0.41726E+00 rms(broyden)= 0.41457E+00
rms(prec ) = 0.48087E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1108
2.3717 2.3717 0.9422 0.9422 0.9033 0.6245 0.4401 0.2907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24168.34333839
-Hartree energ DENC = -38860.56086955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74649732
PAW double counting = 34646.22751110 -33976.70518764
entropy T*S EENTRO = 0.00098108
eigenvalues EBANDS = -2595.97847302
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.04432813 eV
energy without entropy = -446.04530921 energy(sigma->0) = -446.04465516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.1287144E+00 (-0.1995134E-01)
number of electron 325.9999848 magnetization
augmentation part 9.2522225 magnetization
Broyden mixing:
rms(total) = 0.10573E+00 rms(broyden)= 0.10464E+00
rms(prec ) = 0.12262E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1075
2.4935 2.4935 1.0287 0.9840 0.9840 0.6132 0.6132 0.4569 0.3005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24168.34333839
-Hartree energ DENC = -38859.68926457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84079148
PAW double counting = 34639.51488287 -33969.99350531
entropy T*S EENTRO = -0.07005743
eigenvalues EBANDS = -2596.74367332
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91561369 eV
energy without entropy = -445.84555626 energy(sigma->0) = -445.89226121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.2373420E-02 (-0.4757566E-02)
number of electron 325.9999848 magnetization
augmentation part 9.2281464 magnetization
Broyden mixing:
rms(total) = 0.22856E-01 rms(broyden)= 0.20244E-01
rms(prec ) = 0.24197E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0937
2.5887 2.5887 1.1276 0.9180 0.9180 0.7271 0.7271 0.5780 0.4633 0.3002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24168.34333839
-Hartree energ DENC = -38859.51390501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86479796
PAW double counting = 34618.70631715 -33949.17349412
entropy T*S EENTRO = -0.07854180
eigenvalues EBANDS = -2596.94837389
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91798711 eV
energy without entropy = -445.83944531 energy(sigma->0) = -445.89180651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3567187E-02 (-0.4333491E-03)
number of electron 325.9999848 magnetization
augmentation part 9.2241063 magnetization
Broyden mixing:
rms(total) = 0.14858E-01 rms(broyden)= 0.14635E-01
rms(prec ) = 0.17908E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1037
2.7165 2.2094 1.7102 0.9775 0.9775 0.8793 0.6663 0.6663 0.5890 0.4495
0.2991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24168.34333839
-Hartree energ DENC = -38859.44682675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89918996
PAW double counting = 34583.65840826 -33914.11733904
entropy T*S EENTRO = -0.07828624
eigenvalues EBANDS = -2597.06191308
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92155430 eV
energy without entropy = -445.84326805 energy(sigma->0) = -445.89545888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.2835982E-02 (-0.1994650E-03)
number of electron 325.9999848 magnetization
augmentation part 9.2114612 magnetization
Broyden mixing:
rms(total) = 0.46806E-01 rms(broyden)= 0.46688E-01
rms(prec ) = 0.53963E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1284
2.8549 2.1999 2.1999 0.9668 0.9668 0.7390 0.7390 0.8790 0.6167 0.6167
0.4627 0.3000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24168.34333839
-Hartree energ DENC = -38859.69865032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94811357
PAW double counting = 34592.79608201 -33923.26224966
entropy T*S EENTRO = -0.07782709
eigenvalues EBANDS = -2596.85507138
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92439028 eV
energy without entropy = -445.84656319 energy(sigma->0) = -445.89844792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1299645E-02 (-0.3066303E-03)
number of electron 325.9999848 magnetization
augmentation part 9.2279726 magnetization
Broyden mixing:
rms(total) = 0.19056E-01 rms(broyden)= 0.18586E-01
rms(prec ) = 0.22468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1502
3.0522 2.4239 1.8292 1.2903 0.9038 0.9038 0.8058 0.8058 0.8408 0.6684
0.6684 0.4598 0.2999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24168.34333839
-Hartree energ DENC = -38859.59972755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94744786
PAW double counting = 34570.74846690 -33901.21286980
entropy T*S EENTRO = -0.07865648
eigenvalues EBANDS = -2596.95556345
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92568993 eV
energy without entropy = -445.84703344 energy(sigma->0) = -445.89947110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1956750E-02 (-0.9895819E-04)
number of electron 325.9999848 magnetization
augmentation part 9.2230586 magnetization
Broyden mixing:
rms(total) = 0.63165E-02 rms(broyden)= 0.62239E-02
rms(prec ) = 0.78141E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1948
3.2011 2.4566 2.4566 1.1881 1.1881 0.9339 0.9339 0.7446 0.7446 0.8141
0.6519 0.6519 0.4616 0.2999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24168.34333839
-Hartree energ DENC = -38859.12575683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93906480
PAW double counting = 34554.40483300 -33884.86726042
entropy T*S EENTRO = -0.07869550
eigenvalues EBANDS = -2597.42504432
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92764668 eV
energy without entropy = -445.84895118 energy(sigma->0) = -445.90141484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2222027E-02 (-0.6845826E-04)
number of electron 325.9999848 magnetization
augmentation part 9.2265007 magnetization
Broyden mixing:
rms(total) = 0.54045E-02 rms(broyden)= 0.53777E-02
rms(prec ) = 0.66386E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2663
3.9914 2.4959 2.1039 2.1039 1.0578 1.0578 0.9547 0.9547 0.7464 0.7464
0.7021 0.7021 0.6159 0.4612 0.2999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24168.34333839
-Hartree energ DENC = -38858.91241722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93894544
PAW double counting = 34560.51546960 -33890.97977479
entropy T*S EENTRO = -0.07833391
eigenvalues EBANDS = -2597.63897042
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92986870 eV
energy without entropy = -445.85153480 energy(sigma->0) = -445.90375740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1418259E-02 (-0.2592155E-04)
number of electron 325.9999848 magnetization
augmentation part 9.2251260 magnetization
Broyden mixing:
rms(total) = 0.28562E-02 rms(broyden)= 0.28219E-02
rms(prec ) = 0.33121E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3264
4.5087 2.8482 2.1549 2.1549 1.1922 1.1922 0.9902 0.9902 0.7504 0.7504
0.2999 0.8973 0.4613 0.7078 0.7078 0.6157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24168.34333839
-Hartree energ DENC = -38858.67794956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93752952
PAW double counting = 34559.13103516 -33889.59276825
entropy T*S EENTRO = -0.07831574
eigenvalues EBANDS = -2597.87603069
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93128696 eV
energy without entropy = -445.85297122 energy(sigma->0) = -445.90518172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.6874864E-03 (-0.1876597E-04)
number of electron 325.9999848 magnetization
augmentation part 9.2262383 magnetization
Broyden mixing:
rms(total) = 0.68487E-02 rms(broyden)= 0.68272E-02
rms(prec ) = 0.78095E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3387
5.1653 2.9282 2.3801 1.8358 1.2617 1.2617 0.9888 0.9888 0.7548 0.7548
0.2999 0.8016 0.8016 0.4613 0.7210 0.7210 0.6307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24168.34333839
-Hartree energ DENC = -38858.70943997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94213388
PAW double counting = 34567.79223361 -33898.25617625
entropy T*S EENTRO = -0.07847693
eigenvalues EBANDS = -2597.84746138
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93197445 eV
energy without entropy = -445.85349752 energy(sigma->0) = -445.90581547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.1916886E-03 (-0.5397311E-05)
number of electron 325.9999848 magnetization
augmentation part 9.2244608 magnetization
Broyden mixing:
rms(total) = 0.11442E-02 rms(broyden)= 0.10726E-02
rms(prec ) = 0.12177E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4052
5.9837 3.0098 2.3552 1.7953 1.7953 1.1463 1.1463 0.7535 0.7535 0.9621
0.9621 0.9311 0.9311 0.2999 0.4613 0.6949 0.6949 0.6178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24168.34333839
-Hartree energ DENC = -38858.63853883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94118224
PAW double counting = 34569.06075146 -33899.52495447
entropy T*S EENTRO = -0.07851447
eigenvalues EBANDS = -2597.91730465
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93216614 eV
energy without entropy = -445.85365167 energy(sigma->0) = -445.90599465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.1942312E-03 (-0.3473387E-05)
number of electron 325.9999848 magnetization
augmentation part 9.2253349 magnetization
Broyden mixing:
rms(total) = 0.24463E-02 rms(broyden)= 0.24435E-02
rms(prec ) = 0.28323E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4345
6.4531 3.0329 2.3449 2.3449 1.3984 1.3984 1.1015 1.1015 0.9496 0.9496
0.7532 0.7532 0.9437 0.9437 0.2999 0.4613 0.7035 0.7035 0.6190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24168.34333839
-Hartree energ DENC = -38858.58903501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93855174
PAW double counting = 34568.21727546 -33898.68134506
entropy T*S EENTRO = -0.07851889
eigenvalues EBANDS = -2597.96450121
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93236037 eV
energy without entropy = -445.85384148 energy(sigma->0) = -445.90618741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.1139631E-03 (-0.2750259E-05)
number of electron 325.9999848 magnetization
augmentation part 9.2237758 magnetization
Broyden mixing:
rms(total) = 0.34712E-02 rms(broyden)= 0.34450E-02
rms(prec ) = 0.40043E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4759
7.1339 3.1914 2.4842 2.4842 1.4092 1.4092 1.1953 1.1953 0.9693 0.9693
0.7528 0.7528 0.9505 0.9505 0.2999 0.9041 0.4613 0.6949 0.6949 0.6154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24168.34333839
-Hartree energ DENC = -38858.57250325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93987740
PAW double counting = 34568.77059371 -33899.23476627
entropy T*S EENTRO = -0.07847977
eigenvalues EBANDS = -2597.98240875
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93247433 eV
energy without entropy = -445.85399456 energy(sigma->0) = -445.90631441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.5083150E-04 (-0.1093625E-05)
number of electron 325.9999848 magnetization
augmentation part 9.2247165 magnetization
Broyden mixing:
rms(total) = 0.29935E-03 rms(broyden)= 0.23344E-03
rms(prec ) = 0.27563E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4633
7.2476 3.1929 2.6043 2.4335 1.4168 1.3270 1.3270 1.1176 1.1176 1.0025
1.0025 0.7526 0.7526 0.9358 0.8754 0.8754 0.2999 0.4613 0.6875 0.6875
0.6122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24168.34333839
-Hartree energ DENC = -38858.56913098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93929881
PAW double counting = 34568.45449319 -33898.91832783
entropy T*S EENTRO = -0.07847159
eigenvalues EBANDS = -2597.98559934
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93252516 eV
energy without entropy = -445.85405357 energy(sigma->0) = -445.90636797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2442557E-04 (-0.2548302E-06)
number of electron 325.9999848 magnetization
augmentation part 9.2249345 magnetization
Broyden mixing:
rms(total) = 0.81215E-03 rms(broyden)= 0.80669E-03
rms(prec ) = 0.92149E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4822
7.4738 3.0401 2.8852 2.3973 1.2358 1.2358 1.5332 1.4376 1.4376 1.0262
1.0262 1.0492 0.7530 0.7530 0.8882 0.8882 0.2999 0.4613 0.7953 0.6889
0.6889 0.6131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24168.34333839
-Hartree energ DENC = -38858.57166812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93967950
PAW double counting = 34568.34454685 -33898.80851599
entropy T*S EENTRO = -0.07847977
eigenvalues EBANDS = -2597.98332465
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93254959 eV
energy without entropy = -445.85406982 energy(sigma->0) = -445.90638967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.2017690E-04 (-0.1573055E-06)
number of electron 325.9999848 magnetization
augmentation part 9.2247620 magnetization
Broyden mixing:
rms(total) = 0.27109E-03 rms(broyden)= 0.27009E-03
rms(prec ) = 0.30864E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5037
7.6129 3.3141 3.3141 2.2950 2.0270 1.2077 1.2077 1.2132 1.2132 1.0494
1.0494 0.2999 1.1278 0.7529 0.7529 0.9206 0.9206 0.9291 0.9291 0.4613
0.6866 0.6866 0.6129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24168.34333839
-Hartree energ DENC = -38858.56526758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93977436
PAW double counting = 34567.99634028 -33898.46066401
entropy T*S EENTRO = -0.07849130
eigenvalues EBANDS = -2597.98947411
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93256977 eV
energy without entropy = -445.85407846 energy(sigma->0) = -445.90640600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1475721E-04 (-0.1601788E-06)
number of electron 325.9999848 magnetization
augmentation part 9.2245674 magnetization
Broyden mixing:
rms(total) = 0.61865E-03 rms(broyden)= 0.61496E-03
rms(prec ) = 0.70626E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5187
7.7350 3.9675 3.0986 2.4843 2.1358 1.0945 1.0945 1.2327 1.2327 1.2988
1.2988 0.2999 0.9959 0.9959 0.7532 0.7532 0.8943 0.8943 0.4613 0.8706
0.8706 0.6865 0.6865 0.6128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24168.34333839
-Hartree energ DENC = -38858.55436320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93951692
PAW double counting = 34567.90051194 -33898.36475803
entropy T*S EENTRO = -0.07848939
eigenvalues EBANDS = -2598.00021536
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93258452 eV
energy without entropy = -445.85409513 energy(sigma->0) = -445.90642139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4724643E-05 (-0.4393451E-07)
number of electron 325.9999848 magnetization
augmentation part 9.2245674 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24168.34333839
-Hartree energ DENC = -38858.55196737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93944514
PAW double counting = 34567.89270658 -33898.35681191
entropy T*S EENTRO = -0.07848717
eigenvalues EBANDS = -2598.00268711
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93258925 eV
energy without entropy = -445.85410207 energy(sigma->0) = -445.90642686
--------------------------------------------------------------------------------------------------------
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 -89.9161 2 -89.9206 3 -89.9130 4 -89.9075 5 -90.0468
6 -90.0615 7 -89.7962 8 -90.2651 9 -89.7925 10 -90.2580
11 -89.8884 12 -89.8869 13 -89.9232 14 -89.9161 15 -90.0051
16 -90.2172 17 -90.1743 18 -89.8962 19 -90.2482 20 -89.9514
21 -90.2628 22 -89.9178 23 -89.9272 24 -89.9164 25 -89.8909
26 -89.9775 27 -90.1335 28 -89.7998 29 -90.2657 30 -89.8178
31 -90.2614 32 -89.8867 33 -89.9358 34 -89.8992 35 -89.9678
36 -90.1975 37 -90.3138 38 -89.8987 39 -90.2495 40 -89.9604
41 -90.2610 42 -90.0964 43 -76.0526 44 -76.8504 45 -77.0360
46 -77.0386 47 -76.7982 48 -76.3061 49 -77.0404 50 -77.0448
51 -76.3685 52 -76.8211 53 -77.0316 54 -77.0384 55 -76.8360
56 -76.5789 57 -77.0405 58 -77.0351 59 -40.0553 60 -40.3467
61 -40.3754 62 -39.9228 63 -39.3588 64 -40.3715 65 -40.3475
66 -39.9018 67 -39.9946 68 -40.3562 69 -40.3716 70 -39.9412
71 -40.3742 72 -40.3426 73 -37.3704 74 -67.9449 75 -80.3039
76 -79.6305 77 -80.2477 78 -79.6085 79 -77.7334 80 -79.2397
E-fermi : -0.9449 XC(G=0): -5.5305 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6923 2.00000
2 -24.1984 2.00000
3 -24.0806 2.00000
4 -23.3160 2.00000
5 -23.0148 2.00000
6 -21.9515 2.00000
7 -21.7773 2.00000
8 -21.7341 2.00000
9 -21.6712 2.00000
10 -21.2487 2.00000
11 -21.2474 2.00000
12 -21.2456 2.00000
13 -21.2403 2.00000
14 -21.0908 2.00000
15 -21.0453 2.00000
16 -20.8098 2.00000
17 -20.7495 2.00000
18 -20.6377 2.00000
19 -20.5700 2.00000
20 -20.4978 2.00000
21 -20.4159 2.00000
22 -20.0217 2.00000
23 -14.8793 2.00000
24 -12.4260 2.00000
25 -11.7328 2.00000
26 -11.4219 2.00000
27 -11.3545 2.00000
28 -10.9965 2.00000
29 -10.9341 2.00000
30 -10.8004 2.00000
31 -10.6240 2.00000
32 -10.4721 2.00000
33 -10.4656 2.00000
34 -10.3573 2.00000
35 -10.3419 2.00000
36 -10.2373 2.00000
37 -10.1659 2.00000
38 -10.1237 2.00000
39 -10.1086 2.00000
40 -10.0449 2.00000
41 -9.7335 2.00000
42 -9.7129 2.00000
43 -9.6848 2.00000
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45 -9.5439 2.00000
46 -9.3748 2.00000
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49 -9.0918 2.00000
50 -8.8929 2.00000
51 -8.8815 2.00000
52 -8.7346 2.00000
53 -8.6821 2.00000
54 -8.5337 2.00000
55 -8.3459 2.00000
56 -8.1429 2.00000
57 -7.9174 2.00000
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60 -7.7608 2.00000
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62 -7.6365 2.00000
63 -7.5011 2.00000
64 -7.2975 2.00000
65 -7.1738 2.00000
66 -7.0691 2.00000
67 -7.0239 2.00000
68 -6.9715 2.00000
69 -6.9107 2.00000
70 -6.9065 2.00000
71 -6.8172 2.00000
72 -6.6809 2.00000
73 -6.6038 2.00000
74 -6.5423 2.00000
75 -6.3541 2.00000
76 -6.3195 2.00000
77 -6.2756 2.00000
78 -6.2442 2.00000
79 -6.1410 2.00000
80 -5.9220 2.00000
81 -5.8997 2.00000
82 -5.8725 2.00000
83 -5.7822 2.00000
84 -5.7616 2.00000
85 -5.6405 2.00000
86 -5.5865 2.00000
87 -5.5565 2.00000
88 -5.5131 2.00000
89 -5.4869 2.00000
90 -5.2001 2.00000
91 -5.1309 2.00000
92 -5.0985 2.00000
93 -5.0790 2.00000
94 -5.0606 2.00000
95 -5.0583 2.00000
96 -4.9777 2.00000
97 -4.9354 2.00000
98 -4.8399 2.00000
99 -4.8246 2.00000
100 -4.7943 2.00000
101 -4.7709 2.00000
102 -4.7316 2.00000
103 -4.7147 2.00000
104 -4.6851 2.00000
105 -4.6615 2.00000
106 -4.6128 2.00000
107 -4.6048 2.00000
108 -4.5224 2.00000
109 -4.4922 2.00000
110 -4.4823 2.00000
111 -4.4390 2.00000
112 -4.3082 2.00000
113 -4.2829 2.00000
114 -4.2271 2.00000
115 -4.1975 2.00000
116 -4.1772 2.00000
117 -4.1494 2.00000
118 -4.1291 2.00000
119 -4.0775 2.00000
120 -4.0116 2.00000
121 -3.9573 2.00000
122 -3.8942 2.00000
123 -3.8286 2.00000
124 -3.7895 2.00000
125 -3.7272 2.00000
126 -3.6892 2.00000
127 -3.6163 2.00000
128 -3.6078 2.00000
129 -3.5594 2.00000
130 -3.5421 2.00000
131 -3.5291 2.00000
132 -3.4695 2.00000
133 -3.4329 2.00000
134 -3.3207 2.00000
135 -3.2438 2.00000
136 -3.2157 2.00000
137 -3.0607 2.00000
138 -2.6746 2.00000
139 -2.6654 2.00000
140 -2.6002 2.00000
141 -2.4919 2.00000
142 -2.4146 2.00000
143 -2.3965 2.00000
144 -2.3614 2.00000
145 -2.3557 2.00000
146 -2.3099 2.00000
147 -2.2861 2.00000
148 -2.2708 2.00000
149 -2.2455 2.00000
150 -2.1430 2.00000
151 -2.0776 2.00000
152 -2.0295 2.00000
153 -2.0157 2.00000
154 -1.9783 2.00000
155 -1.9361 2.00000
156 -1.8997 2.00000
157 -1.8292 2.00000
158 -1.7267 2.00000
159 -1.6367 2.00001
160 -1.5068 2.00052
161 -1.0856 1.92225
162 -0.9840 1.32344
163 -0.9660 1.17690
164 -0.6476 -0.05647
165 0.2434 -0.00000
166 0.5706 -0.00000
167 0.5768 -0.00000
168 0.6347 -0.00000
169 0.6386 -0.00000
170 0.6464 -0.00000
171 0.8215 -0.00000
172 0.8561 -0.00000
173 0.9060 -0.00000
174 0.9193 -0.00000
175 1.0188 -0.00000
176 1.1145 -0.00000
177 1.1666 -0.00000
178 1.3004 -0.00000
179 1.5409 -0.00000
180 1.5537 -0.00000
181 1.6515 -0.00000
182 1.6671 -0.00000
183 1.9960 -0.00000
184 2.0117 -0.00000
185 2.0691 -0.00000
186 2.1509 -0.00000
187 2.1989 -0.00000
188 2.2456 -0.00000
189 2.3295 -0.00000
190 2.3660 -0.00000
191 2.4007 -0.00000
192 2.4173 -0.00000
193 2.4688 -0.00000
194 2.5011 -0.00000
195 2.5621 -0.00000
196 2.7214 -0.00000
197 2.7399 -0.00000
198 2.7939 -0.00000
199 2.9350 -0.00000
200 3.0111 -0.00000
201 3.1091 -0.00000
202 3.1172 -0.00000
203 3.1290 -0.00000
204 3.1597 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6911 2.00000
2 -24.1980 2.00000
3 -24.0801 2.00000
4 -23.3167 2.00000
5 -23.0133 2.00000
6 -21.9506 2.00000
7 -21.6212 2.00000
8 -21.6184 2.00000
9 -21.5880 2.00000
10 -21.5853 2.00000
11 -21.5067 2.00000
12 -21.4806 2.00000
13 -20.9303 2.00000
14 -20.9275 2.00000
15 -20.8909 2.00000
16 -20.8878 2.00000
17 -20.6714 2.00000
18 -20.6493 2.00000
19 -20.6338 2.00000
20 -20.5576 2.00000
21 -20.4261 2.00000
22 -20.0217 2.00000
23 -14.8782 2.00000
24 -11.8967 2.00000
25 -11.8916 2.00000
26 -11.2561 2.00000
27 -11.2414 2.00000
28 -11.0129 2.00000
29 -11.0032 2.00000
30 -10.8893 2.00000
31 -10.8866 2.00000
32 -10.7129 2.00000
33 -10.6947 2.00000
34 -10.5809 2.00000
35 -10.5427 2.00000
36 -10.3635 2.00000
37 -10.3581 2.00000
38 -10.3239 2.00000
39 -10.3165 2.00000
40 -9.7756 2.00000
41 -9.7477 2.00000
42 -9.6433 2.00000
43 -9.6270 2.00000
44 -9.5826 2.00000
45 -9.4635 2.00000
46 -9.4573 2.00000
47 -9.4373 2.00000
48 -9.3483 2.00000
49 -9.2475 2.00000
50 -8.7347 2.00000
51 -8.6951 2.00000
52 -8.5771 2.00000
53 -8.5322 2.00000
54 -8.5128 2.00000
55 -8.4261 2.00000
56 -8.2654 2.00000
57 -8.0916 2.00000
58 -7.7170 2.00000
59 -7.6476 2.00000
60 -7.6052 2.00000
61 -7.5914 2.00000
62 -7.5022 2.00000
63 -7.4083 2.00000
64 -7.2754 2.00000
65 -7.0258 2.00000
66 -6.9308 2.00000
67 -6.8332 2.00000
68 -6.7473 2.00000
69 -6.7148 2.00000
70 -6.6188 2.00000
71 -6.4949 2.00000
72 -6.4041 2.00000
73 -6.2988 2.00000
74 -6.2042 2.00000
75 -6.1003 2.00000
76 -6.0453 2.00000
77 -6.0154 2.00000
78 -5.9879 2.00000
79 -5.8778 2.00000
80 -5.8473 2.00000
81 -5.8387 2.00000
82 -5.6894 2.00000
83 -5.6262 2.00000
84 -5.5278 2.00000
85 -5.5237 2.00000
86 -5.4447 2.00000
87 -5.4376 2.00000
88 -5.4146 2.00000
89 -5.3757 2.00000
90 -5.3058 2.00000
91 -5.2899 2.00000
92 -5.2507 2.00000
93 -5.2069 2.00000
94 -5.1355 2.00000
95 -5.1082 2.00000
96 -5.0412 2.00000
97 -5.0206 2.00000
98 -5.0050 2.00000
99 -4.9688 2.00000
100 -4.9505 2.00000
101 -4.8964 2.00000
102 -4.8217 2.00000
103 -4.7710 2.00000
104 -4.7223 2.00000
105 -4.6487 2.00000
106 -4.6203 2.00000
107 -4.5878 2.00000
108 -4.5620 2.00000
109 -4.5448 2.00000
110 -4.4677 2.00000
111 -4.4592 2.00000
112 -4.3907 2.00000
113 -4.3606 2.00000
114 -4.3162 2.00000
115 -4.2662 2.00000
116 -4.2288 2.00000
117 -4.2144 2.00000
118 -4.1328 2.00000
119 -4.1247 2.00000
120 -4.0563 2.00000
121 -4.0185 2.00000
122 -3.9831 2.00000
123 -3.9585 2.00000
124 -3.9174 2.00000
125 -3.8739 2.00000
126 -3.8309 2.00000
127 -3.8079 2.00000
128 -3.7519 2.00000
129 -3.6820 2.00000
130 -3.6108 2.00000
131 -3.4827 2.00000
132 -3.4031 2.00000
133 -3.3799 2.00000
134 -3.3644 2.00000
135 -3.3202 2.00000
136 -3.2941 2.00000
137 -3.2643 2.00000
138 -3.1694 2.00000
139 -3.1395 2.00000
140 -3.0955 2.00000
141 -3.0606 2.00000
142 -3.0013 2.00000
143 -2.9543 2.00000
144 -2.9373 2.00000
145 -2.6332 2.00000
146 -2.5516 2.00000
147 -2.4010 2.00000
148 -2.3953 2.00000
149 -2.2860 2.00000
150 -2.2668 2.00000
151 -2.2042 2.00000
152 -2.1931 2.00000
153 -2.1088 2.00000
154 -2.0966 2.00000
155 -1.9884 2.00000
156 -1.9698 2.00000
157 -1.9361 2.00000
158 -1.9212 2.00000
159 -1.8780 2.00000
160 -1.8474 2.00000
161 -1.7904 2.00000
162 -1.7236 2.00000
163 -1.6433 2.00001
164 -0.9703 1.21299
165 0.3228 -0.00000
166 0.3432 -0.00000
167 0.7790 -0.00000
168 0.7926 -0.00000
169 1.4589 -0.00000
170 1.5077 -0.00000
171 1.5579 -0.00000
172 1.5712 -0.00000
173 1.5856 -0.00000
174 1.6051 -0.00000
175 1.7150 -0.00000
176 1.7299 -0.00000
177 1.8966 -0.00000
178 1.9255 -0.00000
179 2.1396 -0.00000
180 2.1654 -0.00000
181 2.1743 -0.00000
182 2.2003 -0.00000
183 2.2945 -0.00000
184 2.3039 -0.00000
185 2.3140 -0.00000
186 2.3429 -0.00000
187 2.3528 -0.00000
188 2.3869 -0.00000
189 2.5175 -0.00000
190 2.5491 -0.00000
191 2.5716 -0.00000
192 2.6131 -0.00000
193 2.7333 -0.00000
194 2.7840 -0.00000
195 3.2414 -0.00000
196 3.2551 -0.00000
197 3.3390 -0.00000
198 3.3810 -0.00000
199 3.4229 -0.00000
200 3.4335 -0.00000
201 3.4750 -0.00000
202 3.4861 -0.00000
203 3.5598 -0.00000
204 3.6222 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6918 2.00000
2 -24.1980 2.00000
3 -24.0802 2.00000
4 -23.3155 2.00000
5 -23.0143 2.00000
6 -21.9510 2.00000
7 -21.7604 2.00000
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10 -21.2477 2.00000
11 -21.2476 2.00000
12 -21.2459 2.00000
13 -21.2404 2.00000
14 -21.0907 2.00000
15 -21.0452 2.00000
16 -20.7866 2.00000
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18 -20.6435 2.00000
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20 -20.4948 2.00000
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26 -11.5291 2.00000
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102 -4.7590 2.00000
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105 -4.6277 2.00000
106 -4.5973 2.00000
107 -4.5738 2.00000
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113 -4.3175 2.00000
114 -4.2544 2.00000
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118 -4.0326 2.00000
119 -3.9658 2.00000
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125 -3.6125 2.00000
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127 -3.5104 2.00000
128 -3.4957 2.00000
129 -3.4899 2.00000
130 -3.4801 2.00000
131 -3.4145 2.00000
132 -3.3869 2.00000
133 -3.3184 2.00000
134 -3.2120 2.00000
135 -3.2006 2.00000
136 -3.0881 2.00000
137 -3.0322 2.00000
138 -3.0016 2.00000
139 -2.8863 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30398.55043-36143.83618 29913.56332 27.82040 105.19725 -3.25991
Hartree 34795.12606-29764.29502 33827.75033 -5.08233 94.39666 9.83840
E(xc) -1328.01881 -1329.62238 -1327.38871 0.25366 -0.09657 -0.26328
Local -69450.93232 61640.39309-67962.92070 -22.45462 -203.10253 -14.31055
n-local 889.09681 907.90486 908.18008 -1.26699 0.59102 4.27349
augment -22.53059 -20.67281 -24.13481 -0.02686 -0.12272 0.86975
Kinetic 4565.11954 4546.56901 4502.61307 -0.07901 3.17236 2.26857
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.0322328 -19.0027771 -17.7807594 -0.8357475 0.0354575 -0.5835279
in kB -6.8803683 -14.4755022 -13.5446214 -0.6366366 0.0270100 -0.4445066
external PRESSURE = -11.6334973 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.407E+02 -.884E+02 0.314E+02 -.459E+02 0.895E+02 -.359E+02 0.514E+01 -.111E+01 0.446E+01 0.851E-04 0.295E-03 0.182E-03
-.413E+02 0.110E+03 -.312E+02 0.465E+02 -.111E+03 0.358E+02 -.528E+01 0.809E+00 -.468E+01 0.232E-04 -.759E-04 -.249E-05
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.867E+00 0.470E+01 0.334E-04 -.197E-03 -.261E-04
0.396E+02 -.857E+02 -.280E+02 -.445E+02 0.867E+02 0.323E+02 0.495E+01 -.104E+01 -.433E+01 -.944E-04 0.348E-03 0.200E-03
0.942E+01 -.101E+03 0.159E+02 -.938E+01 0.105E+03 -.215E+02 0.127E+00 -.416E+01 0.560E+01 0.267E-03 0.772E-03 -.430E-03
-.416E+02 0.111E+03 -.308E+02 0.469E+02 -.112E+03 0.355E+02 -.530E+01 0.888E+00 -.470E+01 0.136E-04 -.190E-03 0.297E-04
-.413E+02 0.110E+03 0.300E+02 0.465E+02 -.111E+03 -.346E+02 -.528E+01 0.920E+00 0.463E+01 0.226E-04 -.756E-04 -.108E-04
-.252E+02 -.123E+03 0.239E+02 0.299E+02 0.129E+03 -.242E+02 -.471E+01 -.627E+01 0.269E+00 -.341E-04 0.451E-03 0.974E-04
0.378E+02 -.847E+02 0.310E+02 -.430E+02 0.857E+02 -.353E+02 0.519E+01 -.988E+00 0.438E+01 0.103E-03 0.328E-03 0.212E-03
-.414E+02 0.111E+03 -.312E+02 0.467E+02 -.112E+03 0.359E+02 -.529E+01 0.827E+00 -.470E+01 0.269E-04 -.818E-04 -.317E-06
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.884E+00 0.470E+01 0.194E-04 -.197E-03 -.201E-04
0.327E+02 -.850E+02 -.321E+02 -.376E+02 0.860E+02 0.365E+02 0.484E+01 -.954E+00 -.443E+01 -.162E-03 0.332E-03 0.210E-03
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.530E+01 0.859E+00 -.470E+01 0.235E-04 -.195E-03 0.380E-04
-.413E+02 0.110E+03 0.304E+02 0.466E+02 -.111E+03 -.350E+02 -.527E+01 0.859E+00 0.465E+01 0.222E-04 -.759E-04 -.179E-04
-.147E+01 -.579E+02 0.119E+02 0.169E+01 0.516E+02 -.128E+02 -.298E+00 0.649E+01 0.110E+01 0.184E-04 -.117E-02 -.164E-04
0.249E+02 -.593E+03 -.530E+02 -.295E+02 0.606E+03 0.532E+02 0.467E+01 -.133E+02 -.393E+00 0.404E-04 0.511E-03 0.421E-03
-.201E+03 -.823E+03 -.594E+02 0.245E+03 0.839E+03 0.520E+02 -.447E+02 -.151E+02 0.741E+01 -.276E-02 0.233E-02 -.233E-02
0.119E+03 -.862E+03 0.335E+03 -.137E+03 0.879E+03 -.372E+03 0.184E+02 -.171E+02 0.377E+02 0.154E-02 0.132E-02 0.325E-02
0.474E+02 -.805E+03 -.324E+03 -.601E+02 0.820E+03 0.368E+03 0.128E+02 -.151E+02 -.431E+02 -.136E-02 0.221E-02 -.452E-02
0.179E+03 -.764E+03 -.319E+02 -.201E+03 0.775E+03 0.390E+02 0.217E+02 -.109E+02 -.726E+01 0.332E-02 0.344E-02 0.134E-02
0.145E+02 -.823E+03 -.292E+02 -.168E+02 0.868E+03 0.367E+02 0.234E+01 -.450E+02 -.760E+01 0.483E-04 -.397E-02 -.307E-03
-.230E+03 -.692E+03 0.232E+03 0.261E+03 0.694E+03 -.245E+03 -.321E+02 -.215E+01 0.132E+02 -.126E-02 0.372E-02 0.543E-02
-----------------------------------------------------------------------------------------------
-.835E+02 0.696E+02 0.418E+02 0.000E+00 0.568E-12 -.142E-12 0.836E+02 -.696E+02 -.417E+02 -.276E-03 0.421E-01 0.351E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51019 7.80171 0.67639 0.000675 -0.001145 0.000449
6.51537 9.75990 4.81521 -0.001184 -0.000160 -0.005751
0.76252 7.79294 2.08509 0.001580 0.001316 0.004263
0.76366 9.71695 3.44157 -0.000810 -0.005892 0.010907
6.59501 13.75723 4.76455 -0.046477 -0.104900 -0.009413
0.78832 13.61902 3.30154 0.033725 -0.001602 0.013973
6.49007 11.63069 0.72298 0.014217 -0.020085 -0.002801
6.48258 5.82713 4.79282 -0.000402 0.000893 -0.003852
0.76092 11.61768 2.08169 -0.000123 -0.005126 0.011240
0.73302 5.80681 3.39845 0.002841 0.000433 0.004840
2.68312 16.69591 5.60506 0.010435 -0.383161 0.220596
6.51540 7.80873 6.12403 -0.001036 -0.003532 0.002818
6.50817 9.74593 10.17645 0.010502 -0.006844 -0.007075
0.76504 7.84388 7.52931 0.001966 -0.006063 0.005415
0.77148 9.83503 8.81274 -0.005081 0.003763 0.006519
6.53098 13.61521 10.30496 0.042077 -0.003767 0.017564
0.79783 13.75732 8.89515 -0.015577 -0.366160 0.065739
6.52326 11.76447 6.06810 0.006517 -0.005076 -0.002906
6.48275 5.80846 10.21452 -0.000455 0.004719 -0.001755
0.77649 11.81256 7.47706 0.003618 0.084602 0.043744
0.73666 5.83941 8.83134 0.003777 0.004871 0.000685
2.67932 7.80219 0.67788 0.001506 -0.002916 -0.000108
2.68407 9.74308 4.80423 0.001545 0.032437 0.001497
4.59528 7.80838 2.08488 0.001818 -0.002558 0.005334
4.60392 9.73300 3.44587 -0.001475 -0.027136 0.011876
2.68097 13.69545 4.72111 0.088265 0.106044 0.062845
4.65214 13.73899 3.39030 -0.025460 -0.021749 -0.010656
2.71583 11.62532 0.74972 -0.008416 -0.010301 -0.007206
2.64746 5.81727 4.79170 0.002289 0.003780 -0.006326
4.61580 11.69159 2.17134 0.018789 -0.046313 -0.046011
4.56567 5.82104 3.40149 -0.000770 0.001495 0.001371
2.67499 7.79739 6.12131 0.002401 0.007321 -0.002515
2.69350 9.74967 10.18396 -0.008987 0.000180 0.000685
4.59416 7.82042 7.51576 -0.001078 0.004304 0.004435
4.60026 9.80057 8.79957 -0.002252 -0.006985 0.009388
2.71623 13.60473 10.33425 -0.020790 -0.012475 0.007348
4.60751 13.71343 8.87580 -0.018572 0.031183 -0.042398
2.69593 11.73357 6.07448 -0.012343 0.104987 -0.023444
2.65305 5.80860 10.21612 -0.000302 0.005101 -0.002826
4.61045 11.77873 7.48494 -0.000878 -0.012069 -0.000189
4.56712 5.82669 8.82792 0.002783 0.003863 0.003320
4.54747 16.77892 8.05578 -0.266436 0.147118 -0.074950
2.54304 14.99267 5.68587 -0.039538 0.058351 -0.037803
0.86751 14.92921 2.25934 0.001837 0.023610 -0.021619
2.56581 4.51009 5.85484 0.004655 0.005343 0.003082
0.64785 4.49606 2.33998 0.004215 -0.001275 -0.003388
2.78566 14.93125 0.50570 0.033338 0.007300 0.005683
0.83731 15.29626 8.47067 -0.019522 0.478672 -0.293330
2.56601 4.50449 0.44491 0.004302 -0.001384 0.003368
0.65139 4.56012 7.73572 0.003065 -0.001210 -0.004131
6.69455 14.96773 5.85512 0.078563 0.034748 0.055297
4.72707 14.97926 2.27007 0.023034 0.014374 -0.008703
6.39544 4.52367 5.85992 0.004175 -0.004050 0.003117
4.48318 4.51267 2.33975 0.003490 -0.000356 -0.003560
6.60352 14.94782 0.47184 -0.009989 -0.002797 0.014801
4.56603 15.11486 8.05116 0.036870 0.105479 0.046288
6.39765 4.50424 0.44307 0.003569 -0.000841 0.003443
4.48082 4.54058 7.74058 0.004481 -0.003001 -0.003847
0.10140 15.05393 1.61461 -0.015908 0.005514 -0.014349
7.15522 4.44137 6.51267 0.000445 -0.000809 -0.001244
1.40662 4.40644 1.68854 0.000155 -0.002873 0.000244
2.01897 15.04847 1.15964 -0.002434 -0.001175 0.001046
0.82212 15.86829 7.64235 0.166573 -0.077080 0.061917
7.15630 4.41152 1.09449 0.000356 -0.002822 -0.001859
1.41441 4.46168 7.08857 -0.001264 -0.001800 0.001769
7.30229 15.74379 5.79420 -0.003041 0.071891 -0.018757
3.94968 15.08665 1.63402 -0.018685 0.002536 0.020111
3.32440 4.42580 6.50818 0.001218 -0.001900 -0.001670
5.24166 4.42046 1.68817 -0.000132 -0.001203 0.000689
5.85003 15.05363 1.14402 -0.022940 0.027451 0.013093
3.32480 4.41579 1.09657 -0.000105 -0.002346 0.000243
5.24218 4.45091 7.09030 0.000387 -0.004655 0.000251
3.38657 19.04688 7.01480 -0.074836 0.234571 0.206837
3.41998 17.43703 6.98179 0.040769 0.010585 -0.160904
6.05949 17.23895 7.81405 -0.228927 -0.038606 0.003124
2.01517 17.27514 4.24871 0.180541 0.069002 0.151218
4.14441 17.22712 9.53674 0.139925 -0.097999 0.094538
1.05584 16.79505 6.36869 0.231824 -0.128348 -0.067726
3.34140 20.01981 7.17336 0.029761 -0.102367 -0.103299
4.26036 16.66084 4.93436 -0.372651 -0.162926 -0.210641
-----------------------------------------------------------------------------------
total drift: 0.020461 0.006237 0.069461
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9325892474 eV
energy without entropy= -445.8541020749 energy(sigma->0) = -445.90642686
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.719
5 0.705 0.921 0.174 1.800
6 0.713 0.922 0.154 1.789
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 0.880 0.443 1.918
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.726 0.921 0.056 1.703
15 0.723 0.916 0.059 1.699
16 0.719 0.904 0.153 1.776
17 0.709 0.909 0.191 1.809
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 1.691
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.930 0.062 1.715
24 0.725 0.924 0.057 1.705
25 0.723 0.934 0.063 1.720
26 0.706 0.922 0.181 1.809
27 0.714 0.903 0.152 1.769
28 0.727 0.938 0.059 1.724
29 0.707 0.914 0.148 1.769
30 0.729 0.928 0.058 1.714
31 0.707 0.914 0.148 1.769
32 0.725 0.928 0.057 1.710
33 0.723 0.929 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.718 0.906 0.154 1.779
37 0.707 0.903 0.175 1.786
38 0.727 0.920 0.056 1.702
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.627 0.946 0.477 2.050
43 1.243 2.949 0.006 4.198
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 1.247 2.937 0.009 4.194
48 1.240 2.959 0.008 4.207
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 4.201
52 1.246 2.940 0.009 4.195
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.193
56 1.238 2.965 0.005 4.208
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.131 0.006 0.000 0.137
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.141 0.006 0.000 0.147
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 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 0.130 0.007 0.000 0.137
74 1.009 2.074 0.006 3.089
75 1.475 3.746 0.006 5.226
76 1.474 3.749 0.005 5.228
77 1.474 3.748 0.006 5.228
78 1.471 3.735 0.003 5.209
79 1.471 3.739 0.006 5.217
80 1.476 3.722 0.004 5.202
--------------------------------------------------
tot 61.80 110.31 5.03 177.13
total amount of memory used by VASP MPI-rank0 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. 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): 822.701
User time (sec): 820.865
System time (sec): 1.836
Elapsed time (sec): 822.681
Maximum memory used (kb): 1601736.
Average memory used (kb): N/A
Minor page faults: 179168
Major page faults: 0
Voluntary context switches: 8771