iterations/neb0_image07_iter37_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 16:31:39
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.36 23 2.36
5 0.857 0.542 0.437- 51 1.66 6 2.36 27 2.36 18 2.38
6 0.104 0.538 0.307- 44 1.68 5 2.36 9 2.36 26 2.36
7 0.849 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 28 2.36 6 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.338 0.661 0.519- 76 1.60 43 1.65 78 1.66 74 1.73 80 1.94
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.851 0.537 0.950- 55 1.68 7 2.35 17 2.35 37 2.37
17 0.101 0.542 0.824- 48 1.65 16 2.35 36 2.36 20 2.40
18 0.851 0.464 0.561- 2 2.37 5 2.38 20 2.38 40 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.466 0.692- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 25 2.35 4 2.36 32 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.355 0.542 0.434- 43 1.64 27 2.34 6 2.36 38 2.39
27 0.607 0.540 0.310- 52 1.68 26 2.34 5 2.36 30 2.37
28 0.352 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.460 0.196- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.37
36 0.350 0.537 0.952- 47 1.68 28 2.34 17 2.36 37 2.36
37 0.599 0.540 0.823- 56 1.64 36 2.36 16 2.37 40 2.38
38 0.351 0.465 0.562- 40 2.38 20 2.38 23 2.38 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.599 0.660 0.744- 77 1.59 75 1.59 56 1.63 74 1.72
43 0.363 0.596 0.515- 26 1.64 11 1.65
44 0.112 0.590 0.210- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.68
48 0.129 0.603 0.776- 63 0.98 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.862 0.592 0.534- 66 0.98 5 1.66
52 0.615 0.591 0.212- 67 1.01 27 1.68
53 0.834 0.178 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 1.01 16 1.68
56 0.597 0.596 0.745- 42 1.63 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.071 0.624 0.711- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.946 0.622 0.525- 51 0.98
67 0.514 0.594 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.438 0.752 0.654- 79 0.96
74 0.450 0.687 0.644- 42 1.72 11 1.73
75 0.793 0.679 0.720- 42 1.59
76 0.293 0.678 0.381- 11 1.60
77 0.548 0.680 0.879- 42 1.59
78 0.136 0.667 0.572- 11 1.66
79 0.434 0.789 0.661- 73 0.96
80 0.567 0.691 0.490- 11 1.94
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)
0.849069730 0.307625400 0.062835700
0.849671040 0.385212540 0.444484270
0.099013180 0.307362530 0.192644130
0.099008000 0.383476240 0.317585940
0.857299590 0.541620850 0.437323510
0.104269450 0.537920830 0.307417890
0.848563920 0.458818500 0.066070210
0.845423370 0.229705000 0.442085220
0.099751600 0.458668830 0.192682340
0.095242780 0.228963590 0.313876110
0.338266800 0.661117840 0.519480790
0.849509590 0.307963480 0.564935110
0.849442890 0.384255520 0.939163920
0.099315080 0.308929980 0.694184900
0.100051380 0.387349380 0.813013120
0.850687620 0.537135470 0.949506590
0.100882310 0.541962140 0.824161450
0.850926910 0.464143120 0.561210880
0.845440160 0.228969030 0.942555840
0.100141580 0.466152290 0.691915360
0.095588110 0.230021510 0.814996870
0.349096940 0.307626430 0.062900250
0.349518880 0.385334210 0.443787030
0.599128510 0.307748220 0.192618550
0.600120620 0.383703820 0.318130590
0.355312740 0.541595200 0.433551390
0.606525410 0.539716630 0.310250420
0.352273110 0.458770700 0.067841450
0.345255760 0.229488000 0.441892640
0.601768720 0.459852910 0.196372880
0.595400220 0.229333370 0.313963180
0.348864070 0.307874830 0.564702900
0.350378510 0.384440020 0.939780610
0.599107790 0.308355150 0.693535430
0.599814900 0.386395450 0.812337320
0.349845660 0.536776410 0.951568570
0.598893230 0.539958250 0.823470600
0.350579230 0.464731140 0.561760270
0.345572820 0.228953600 0.942677350
0.600927200 0.464605740 0.691663170
0.595440890 0.229672520 0.814785710
0.598607020 0.659738880 0.744350740
0.363459410 0.596304690 0.514864450
0.112086720 0.589588370 0.210101380
0.334477140 0.178046700 0.540654350
0.084149160 0.177220080 0.215984960
0.364149920 0.589043940 0.046539580
0.128838930 0.603148320 0.775948620
0.334319670 0.177390770 0.041031560
0.084489670 0.179350370 0.714147840
0.862352540 0.592413500 0.533946140
0.614558880 0.591066030 0.212122840
0.834231550 0.178336790 0.541016610
0.584541920 0.177645430 0.215916380
0.861688080 0.589763910 0.043883020
0.597271720 0.595557850 0.745106130
0.834434040 0.177408040 0.040897480
0.584345150 0.178792460 0.714506580
0.012354350 0.593678810 0.149928750
0.933432850 0.175144450 0.601263240
0.183151250 0.173745340 0.155814380
0.263445630 0.593779880 0.105779600
0.071325600 0.623740220 0.710697800
0.933389570 0.173882810 0.101107440
0.184004610 0.175689080 0.654299600
0.945753380 0.621589770 0.524652810
0.514122350 0.594389540 0.151901990
0.433568550 0.174691460 0.600906220
0.683499240 0.174110900 0.155722890
0.762725140 0.594148150 0.104750290
0.433329700 0.173971610 0.101219930
0.683693420 0.175397020 0.654422120
0.437752180 0.751618110 0.654228460
0.449711700 0.686803670 0.644370900
0.793407050 0.678938010 0.719519240
0.292623110 0.677946010 0.380728390
0.548097310 0.680254540 0.878501500
0.136044980 0.667305490 0.572364670
0.434169070 0.789434010 0.661445150
0.567049870 0.691052650 0.489886810
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)
0.84906973 0.30762540 0.06283570
0.84967104 0.38521254 0.44448427
0.09901318 0.30736253 0.19264413
0.09900800 0.38347624 0.31758594
0.85729959 0.54162085 0.43732351
0.10426945 0.53792083 0.30741789
0.84856392 0.45881850 0.06607021
0.84542337 0.22970500 0.44208522
0.09975160 0.45866883 0.19268234
0.09524278 0.22896359 0.31387611
0.33826680 0.66111784 0.51948079
0.84950959 0.30796348 0.56493511
0.84944289 0.38425552 0.93916392
0.09931508 0.30892998 0.69418490
0.10005138 0.38734938 0.81301312
0.85068762 0.53713547 0.94950659
0.10088231 0.54196214 0.82416145
0.85092691 0.46414312 0.56121088
0.84544016 0.22896903 0.94255584
0.10014158 0.46615229 0.69191536
0.09558811 0.23002151 0.81499687
0.34909694 0.30762643 0.06290025
0.34951888 0.38533421 0.44378703
0.59912851 0.30774822 0.19261855
0.60012062 0.38370382 0.31813059
0.35531274 0.54159520 0.43355139
0.60652541 0.53971663 0.31025042
0.35227311 0.45877070 0.06784145
0.34525576 0.22948800 0.44189264
0.60176872 0.45985291 0.19637288
0.59540022 0.22933337 0.31396318
0.34886407 0.30787483 0.56470290
0.35037851 0.38444002 0.93978061
0.59910779 0.30835515 0.69353543
0.59981490 0.38639545 0.81233732
0.34984566 0.53677641 0.95156857
0.59889323 0.53995825 0.82347060
0.35057923 0.46473114 0.56176027
0.34557282 0.22895360 0.94267735
0.60092720 0.46460574 0.69166317
0.59544089 0.22967252 0.81478571
0.59860702 0.65973888 0.74435074
0.36345941 0.59630469 0.51486445
0.11208672 0.58958837 0.21010138
0.33447714 0.17804670 0.54065435
0.08414916 0.17722008 0.21598496
0.36414992 0.58904394 0.04653958
0.12883893 0.60314832 0.77594862
0.33431967 0.17739077 0.04103156
0.08448967 0.17935037 0.71414784
0.86235254 0.59241350 0.53394614
0.61455888 0.59106603 0.21212284
0.83423155 0.17833679 0.54101661
0.58454192 0.17764543 0.21591638
0.86168808 0.58976391 0.04388302
0.59727172 0.59555785 0.74510613
0.83443404 0.17740804 0.04089748
0.58434515 0.17879246 0.71450658
0.01235435 0.59367881 0.14992875
0.93343285 0.17514445 0.60126324
0.18315125 0.17374534 0.15581438
0.26344563 0.59377988 0.10577960
0.07132560 0.62374022 0.71069780
0.93338957 0.17388281 0.10110744
0.18400461 0.17568908 0.65429960
0.94575338 0.62158977 0.52465281
0.51412235 0.59438954 0.15190199
0.43356855 0.17469146 0.60090622
0.68349924 0.17411090 0.15572289
0.76272514 0.59414815 0.10475029
0.43332970 0.17397161 0.10121993
0.68369342 0.17539702 0.65442212
0.43775218 0.75161811 0.65422846
0.44971170 0.68680367 0.64437090
0.79340705 0.67893801 0.71951924
0.29262311 0.67794601 0.38072839
0.54809731 0.68025454 0.87850150
0.13604498 0.66730549 0.57236467
0.43416907 0.78943401 0.66144515
0.56704987 0.69105265 0.48988681
position of ions in cartesian coordinates (Angst):
6.50650625 7.79098241 0.68096682
6.51111415 9.75596983 4.81699160
0.75874790 7.78432491 2.08773452
0.75870820 9.71199595 3.44176140
6.56957249 13.71719797 4.73938858
0.79902722 13.62349052 3.33156760
6.50263018 11.62012909 0.71602004
6.47856383 5.81755477 4.79099247
0.76440649 11.61633852 2.08814862
0.72985495 5.79877767 3.40155701
2.59217232 16.74360264 5.62974839
6.50987694 7.79954469 6.12234867
6.50936581 9.73173215 10.17796358
0.76106139 7.82402246 7.52306225
0.76670373 9.81008787 8.81083456
6.51890430 13.60360034 10.29004979
0.77307123 13.72584155 8.93165192
6.52073800 11.75498149 6.08198822
6.47869249 5.79891545 10.21472270
0.76739494 11.80586613 7.49846665
0.73250125 5.82557077 8.83233298
2.67516476 7.79100849 0.68166636
2.67839813 9.75905127 4.80943543
4.59118168 7.79409297 2.08745731
4.59878432 9.71775969 3.44766392
2.72279706 13.71654835 4.69850914
4.64786487 13.66897131 3.36226447
2.69950407 11.61891850 0.73521543
2.64572941 5.81205899 4.78890543
4.61141388 11.64632677 2.12814396
4.56261143 5.80814280 3.40250061
2.67338025 7.79729952 6.11983215
2.68498556 9.73640483 10.18464681
4.59102291 7.80946420 7.51602377
4.59644156 9.78592845 8.80351074
2.68090228 13.59450671 10.31239600
4.58937871 13.67509063 8.92416499
2.68652370 11.76987380 6.08794210
2.64815908 5.79852466 10.21603954
4.60496523 11.76669789 7.49573361
4.56292308 5.81673218 8.83004458
4.58718545 16.70867882 8.06672250
2.78522580 15.10213184 5.57971991
0.85893174 14.93203298 2.27692328
2.56313177 4.50924633 5.85921176
0.64484343 4.48831119 2.34068517
2.79051725 14.91824463 0.50436153
0.98730560 15.27545498 8.40915694
2.56192506 4.49263412 0.44466968
0.64745279 4.54226334 7.73940582
6.60829375 15.00358278 5.78651315
4.70942615 14.96945649 2.29883037
6.39279979 4.51659321 5.86313767
4.47940319 4.49908369 2.33994195
6.60320193 14.93647874 0.47557170
4.57695292 15.08321722 8.07490886
6.39435149 4.49307150 0.44321662
4.47789532 4.52813360 7.74329358
0.09467262 15.03562828 1.62481685
7.15298927 4.43574337 6.51604606
1.40350634 4.40030923 1.68860095
2.01881021 15.03818800 1.14636103
0.54657521 15.79696956 7.70201684
7.15265761 4.40379082 1.09572762
1.41004573 4.44953678 7.09081488
7.24740273 15.74250683 5.68579891
3.93977098 15.05362837 1.64620136
3.32247916 4.42427085 6.51217694
5.23772303 4.40956748 1.68760945
5.84483902 15.04751488 1.13520613
3.32064882 4.40603979 1.09694670
5.23921105 4.44214001 7.09214266
3.35453873 19.03563058 7.09004392
3.44618573 17.39412711 6.98321498
6.07995756 17.19491983 7.79761708
2.24240015 17.16979624 4.12605255
4.20012450 17.22826253 9.52054917
1.04252629 16.90031230 6.20286474
3.32708100 19.99336362 7.16825307
4.34535986 17.50173762 5.30903073
--------------------------------------------------------------------------------------------------------
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 4211 (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 : 1696
total energy-change (2. order) : 0.2102371E+04 (-0.1160329E+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 = 23611.51009762
-Hartree energ DENC = -37787.54945046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.15059369
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01418983
eigenvalues EBANDS = -531.84174500
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.37103857 eV
energy without entropy = 2102.35684873 energy(sigma->0) = 2102.36630862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2240296E+04 (-0.2151054E+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 = 23611.51009762
-Hartree energ DENC = -37787.54945046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.15059369
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01939192
eigenvalues EBANDS = -2772.14330186
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.92531621 eV
energy without entropy = -137.94470813 energy(sigma->0) = -137.93178018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3265312E+03 (-0.3215700E+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 = 23611.51009762
-Hartree energ DENC = -37787.54945046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.15059369
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03065719
eigenvalues EBANDS = -3098.62441931
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.45648277 eV
energy without entropy = -464.42582558 energy(sigma->0) = -464.44626371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1271157E+02 (-0.1266372E+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 = 23611.51009762
-Hartree energ DENC = -37787.54945046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.15059369
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03076099
eigenvalues EBANDS = -3111.33588368
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.16805094 eV
energy without entropy = -477.13728995 energy(sigma->0) = -477.15779727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4882704E+00 (-0.4879808E+00)
number of electron 326.0000010 magnetization
augmentation part 12.2400455 magnetization
Broyden mixing:
rms(total) = 0.42910E+01 rms(broyden)= 0.42877E+01
rms(prec ) = 0.44859E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23611.51009762
-Hartree energ DENC = -37787.54945046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.15059369
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03081014
eigenvalues EBANDS = -3111.82410494
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.65632135 eV
energy without entropy = -477.62551121 energy(sigma->0) = -477.64605131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2915117E+02 (-0.1478114E+02)
number of electron 326.0000003 magnetization
augmentation part 9.3723117 magnetization
Broyden mixing:
rms(total) = 0.27209E+01 rms(broyden)= 0.27184E+01
rms(prec ) = 0.27742E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8970
0.8970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23611.51009762
-Hartree energ DENC = -38196.28542755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.63785460
PAW double counting = 19904.03552372 -19235.17089777
entropy T*S EENTRO = 0.03814227
eigenvalues EBANDS = -2694.15231355
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.50514647 eV
energy without entropy = -448.54328874 energy(sigma->0) = -448.51786056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.2715934E+01 (-0.2513261E+01)
number of electron 326.0000011 magnetization
augmentation part 8.8558741 magnetization
Broyden mixing:
rms(total) = 0.12690E+01 rms(broyden)= 0.12687E+01
rms(prec ) = 0.13005E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0988
1.0988 1.0988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23611.51009762
-Hartree energ DENC = -38238.11138786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.36599885
PAW double counting = 26832.55397110 -26163.51841067
entropy T*S EENTRO = -0.02164032
eigenvalues EBANDS = -2653.44971569
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78921276 eV
energy without entropy = -445.76757244 energy(sigma->0) = -445.78199932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.4947455E+00 (-0.1167469E+01)
number of electron 326.0000020 magnetization
augmentation part 9.4667867 magnetization
Broyden mixing:
rms(total) = 0.98113E+00 rms(broyden)= 0.97687E+00
rms(prec ) = 0.10927E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0425
1.5782 0.7746 0.7746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23611.51009762
-Hartree energ DENC = -38244.78039527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.90546484
PAW double counting = 30717.57624060 -30047.84758276
entropy T*S EENTRO = -0.02064717
eigenvalues EBANDS = -2649.50901030
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.28395824 eV
energy without entropy = -446.26331107 energy(sigma->0) = -446.27707585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) :-0.3680814E-01 (-0.5793132E+00)
number of electron 326.0000007 magnetization
augmentation part 9.0934742 magnetization
Broyden mixing:
rms(total) = 0.65163E+00 rms(broyden)= 0.64529E+00
rms(prec ) = 0.70356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0993
2.2008 0.8976 0.8976 0.4011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23611.51009762
-Hartree energ DENC = -38272.60504063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.79880233
PAW double counting = 32598.61424539 -31929.29800920
entropy T*S EENTRO = 0.00355549
eigenvalues EBANDS = -2624.22629159
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.32076638 eV
energy without entropy = -446.32432187 energy(sigma->0) = -446.32195154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.3184051E+00 (-0.1223538E+00)
number of electron 326.0000006 magnetization
augmentation part 9.0317127 magnetization
Broyden mixing:
rms(total) = 0.54178E+00 rms(broyden)= 0.54149E+00
rms(prec ) = 0.60361E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1102
2.2814 1.0409 1.0409 0.5939 0.5939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23611.51009762
-Hartree energ DENC = -38300.84929782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32198478
PAW double counting = 34693.48804614 -34024.28514389
entropy T*S EENTRO = 0.00341453
eigenvalues EBANDS = -2598.07333681
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.00236126 eV
energy without entropy = -446.00577579 energy(sigma->0) = -446.00349943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) : 0.6835928E+00 (-0.6464644E-01)
number of electron 326.0000008 magnetization
augmentation part 9.0944715 magnetization
Broyden mixing:
rms(total) = 0.31123E+00 rms(broyden)= 0.31114E+00
rms(prec ) = 0.35524E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0954
2.4110 1.1450 1.1450 0.7023 0.7023 0.4668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23611.51009762
-Hartree energ DENC = -38301.77604884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34898990
PAW double counting = 34646.91885311 -33977.42659352
entropy T*S EENTRO = -0.01448560
eigenvalues EBANDS = -2596.76145529
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31876842 eV
energy without entropy = -445.30428281 energy(sigma->0) = -445.31393988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.6617140E-01 (-0.1247161E+00)
number of electron 326.0000013 magnetization
augmentation part 9.2547299 magnetization
Broyden mixing:
rms(total) = 0.17276E+00 rms(broyden)= 0.16847E+00
rms(prec ) = 0.18860E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0958
2.5018 1.4485 0.9521 0.9521 0.6776 0.6776 0.4609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23611.51009762
-Hartree energ DENC = -38304.55036431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48035396
PAW double counting = 34663.50803975 -33993.92793061
entropy T*S EENTRO = -0.06256632
eigenvalues EBANDS = -2594.09210131
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.25259701 eV
energy without entropy = -445.19003070 energy(sigma->0) = -445.23174158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1653619E-01 (-0.7954989E-02)
number of electron 326.0000010 magnetization
augmentation part 9.1763903 magnetization
Broyden mixing:
rms(total) = 0.10537E+00 rms(broyden)= 0.10417E+00
rms(prec ) = 0.11945E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0237
2.4950 1.5555 0.8981 0.8981 0.7340 0.7340 0.5291 0.3460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23611.51009762
-Hartree energ DENC = -38306.78594703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73962485
PAW double counting = 34757.02409493 -34087.47213246
entropy T*S EENTRO = -0.01917753
eigenvalues EBANDS = -2592.14756779
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26913320 eV
energy without entropy = -445.24995568 energy(sigma->0) = -445.26274069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.1093437E-01 (-0.1154840E-02)
number of electron 326.0000011 magnetization
augmentation part 9.1881220 magnetization
Broyden mixing:
rms(total) = 0.51811E-01 rms(broyden)= 0.51740E-01
rms(prec ) = 0.58863E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1958
2.6778 2.6103 1.0517 1.0517 0.7852 0.7852 0.6869 0.6869 0.4264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23611.51009762
-Hartree energ DENC = -38307.32702352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75322586
PAW double counting = 34744.10122264 -34074.53935295
entropy T*S EENTRO = -0.02811480
eigenvalues EBANDS = -2591.61012787
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.25819883 eV
energy without entropy = -445.23008403 energy(sigma->0) = -445.24882723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3807350E-02 (-0.1452628E-02)
number of electron 326.0000011 magnetization
augmentation part 9.1911749 magnetization
Broyden mixing:
rms(total) = 0.17292E-01 rms(broyden)= 0.16920E-01
rms(prec ) = 0.20727E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1488
2.7975 2.3979 1.0546 1.0546 0.8465 0.8465 0.7074 0.7074 0.6523 0.4229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23611.51009762
-Hartree energ DENC = -38309.51439539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88940525
PAW double counting = 34710.09289460 -34040.52044451
entropy T*S EENTRO = -0.03573249
eigenvalues EBANDS = -2589.56570545
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26200618 eV
energy without entropy = -445.22627369 energy(sigma->0) = -445.25009535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.2512360E-02 (-0.2929927E-03)
number of electron 326.0000011 magnetization
augmentation part 9.1835907 magnetization
Broyden mixing:
rms(total) = 0.42356E-01 rms(broyden)= 0.42311E-01
rms(prec ) = 0.48579E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0885
2.7820 2.4355 1.0522 1.0522 0.8422 0.8422 0.7592 0.7592 0.5996 0.4248
0.4248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23611.51009762
-Hartree energ DENC = -38309.80269532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91219584
PAW double counting = 34720.78301285 -34051.21379284
entropy T*S EENTRO = -0.02957977
eigenvalues EBANDS = -2589.30563112
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26451854 eV
energy without entropy = -445.23493877 energy(sigma->0) = -445.25465862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.2778635E-04 (-0.9335218E-04)
number of electron 326.0000011 magnetization
augmentation part 9.1886046 magnetization
Broyden mixing:
rms(total) = 0.30549E-01 rms(broyden)= 0.30538E-01
rms(prec ) = 0.34727E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1157
2.7908 2.3922 1.0423 1.0423 1.0760 1.0760 0.7453 0.7452 0.7452 0.6533
0.6533 0.4259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23611.51009762
-Hartree energ DENC = -38309.99728105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91175357
PAW double counting = 34711.42891963 -34041.85968171
entropy T*S EENTRO = -0.03209910
eigenvalues EBANDS = -2589.10807392
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26449076 eV
energy without entropy = -445.23239166 energy(sigma->0) = -445.25379106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2344
total energy-change (2. order) :-0.1136956E-02 (-0.1679517E-03)
number of electron 326.0000011 magnetization
augmentation part 9.2068733 magnetization
Broyden mixing:
rms(total) = 0.20181E-01 rms(broyden)= 0.19668E-01
rms(prec ) = 0.23055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1181
2.7925 2.3505 1.1668 1.1668 1.1363 1.1363 0.8454 0.8454 0.6569 0.6569
0.7518 0.4258 0.6037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23611.51009762
-Hartree energ DENC = -38310.12291760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90294163
PAW double counting = 34696.17021757 -34026.59656167
entropy T*S EENTRO = -0.04163770
eigenvalues EBANDS = -2588.96964177
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26562771 eV
energy without entropy = -445.22399001 energy(sigma->0) = -445.25174848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1233180E-02 (-0.6169842E-04)
number of electron 326.0000011 magnetization
augmentation part 9.2009475 magnetization
Broyden mixing:
rms(total) = 0.32842E-02 rms(broyden)= 0.31075E-02
rms(prec ) = 0.48225E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1966
3.2774 2.4574 1.5925 1.5925 1.1083 1.1083 0.8984 0.8984 0.7478 0.7478
0.6254 0.6254 0.4255 0.6469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23611.51009762
-Hartree energ DENC = -38310.33089846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91780662
PAW double counting = 34700.22174328 -34030.65729669
entropy T*S EENTRO = -0.03742548
eigenvalues EBANDS = -2588.77276199
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26686089 eV
energy without entropy = -445.22943541 energy(sigma->0) = -445.25438573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2030792E-02 (-0.4501769E-04)
number of electron 326.0000011 magnetization
augmentation part 9.2002536 magnetization
Broyden mixing:
rms(total) = 0.30607E-02 rms(broyden)= 0.30547E-02
rms(prec ) = 0.38263E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1882
3.3634 2.4999 1.8802 1.0646 1.0646 1.1463 1.1463 0.9918 0.7548 0.7548
0.6322 0.6322 0.4255 0.7562 0.7102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23611.51009762
-Hartree energ DENC = -38310.52877894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93140048
PAW double counting = 34699.47734292 -34029.91897022
entropy T*S EENTRO = -0.03753647
eigenvalues EBANDS = -2588.58432127
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26889168 eV
energy without entropy = -445.23135521 energy(sigma->0) = -445.25637953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.6972230E-03 (-0.1240090E-04)
number of electron 326.0000011 magnetization
augmentation part 9.2033701 magnetization
Broyden mixing:
rms(total) = 0.71617E-02 rms(broyden)= 0.71331E-02
rms(prec ) = 0.83987E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2290
3.4889 2.5103 2.0129 1.3670 1.2315 1.2315 1.1010 1.1010 0.8856 0.8856
0.7510 0.7510 0.6254 0.6254 0.4256 0.6708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23611.51009762
-Hartree energ DENC = -38310.41652452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92620691
PAW double counting = 34698.47844392 -34028.91608399
entropy T*S EENTRO = -0.03901807
eigenvalues EBANDS = -2588.69458497
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26958891 eV
energy without entropy = -445.23057083 energy(sigma->0) = -445.25658288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1117786E-02 (-0.2433855E-04)
number of electron 326.0000011 magnetization
augmentation part 9.2055700 magnetization
Broyden mixing:
rms(total) = 0.12508E-01 rms(broyden)= 0.12493E-01
rms(prec ) = 0.14344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2968
4.3945 2.9163 2.4291 1.3285 1.3285 1.1528 1.1528 0.9632 0.9632 0.7467
0.7467 0.6312 0.6312 0.4256 0.7726 0.7726 0.6897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23611.51009762
-Hartree energ DENC = -38310.29615077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92439018
PAW double counting = 34701.02497132 -34031.46163281
entropy T*S EENTRO = -0.04002244
eigenvalues EBANDS = -2588.81423399
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.27070669 eV
energy without entropy = -445.23068426 energy(sigma->0) = -445.25736588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.2865841E-03 (-0.6890216E-05)
number of electron 326.0000011 magnetization
augmentation part 9.2026639 magnetization
Broyden mixing:
rms(total) = 0.45993E-02 rms(broyden)= 0.45507E-02
rms(prec ) = 0.52091E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3394
5.1242 2.8975 2.5320 1.3934 1.3934 1.0695 1.0695 1.1691 1.1691 0.7539
0.7539 0.6280 0.6280 0.4255 0.8604 0.8604 0.7424 0.6384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23611.51009762
-Hartree energ DENC = -38310.23753139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92650402
PAW double counting = 34705.08203324 -34035.52165118
entropy T*S EENTRO = -0.03831371
eigenvalues EBANDS = -2588.87400608
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.27099328 eV
energy without entropy = -445.23267956 energy(sigma->0) = -445.25822204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1681936E-03 (-0.1431808E-04)
number of electron 326.0000011 magnetization
augmentation part 9.1993352 magnetization
Broyden mixing:
rms(total) = 0.51563E-02 rms(broyden)= 0.50642E-02
rms(prec ) = 0.57452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3763
6.1346 2.8947 2.5013 1.6404 1.6404 0.9980 0.9980 1.1272 1.1272 0.4256
0.7521 0.7521 0.6295 0.6295 0.8479 0.8479 0.7644 0.7644 0.6745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23611.51009762
-Hartree energ DENC = -38310.19101888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92997972
PAW double counting = 34707.91744830 -34038.35849430
entropy T*S EENTRO = -0.03642710
eigenvalues EBANDS = -2588.92462104
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.27116147 eV
energy without entropy = -445.23473438 energy(sigma->0) = -445.25901911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.6030284E-04 (-0.2986053E-05)
number of electron 326.0000011 magnetization
augmentation part 9.2001100 magnetization
Broyden mixing:
rms(total) = 0.22135E-02 rms(broyden)= 0.22115E-02
rms(prec ) = 0.24560E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3903
6.3535 2.9240 2.4932 1.7564 1.7564 1.1679 1.1679 0.9616 0.9616 0.9554
0.9554 0.8939 0.8939 0.7546 0.7546 0.6279 0.6279 0.4256 0.7133 0.6609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23611.51009762
-Hartree energ DENC = -38310.14400185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92903669
PAW double counting = 34707.62798082 -34038.06769610
entropy T*S EENTRO = -0.03706809
eigenvalues EBANDS = -2588.97144507
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.27122177 eV
energy without entropy = -445.23415368 energy(sigma->0) = -445.25886574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.3757667E-04 (-0.6865827E-06)
number of electron 326.0000011 magnetization
augmentation part 9.1999884 magnetization
Broyden mixing:
rms(total) = 0.23086E-02 rms(broyden)= 0.23085E-02
rms(prec ) = 0.26025E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4323
6.9883 3.1123 2.4354 1.8596 1.8596 1.3921 0.9797 0.9797 1.1456 1.1456
0.9483 0.9483 0.7561 0.7561 0.4256 0.6289 0.6289 0.8972 0.7589 0.7589
0.6738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23611.51009762
-Hartree energ DENC = -38310.10284392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92850554
PAW double counting = 34706.76045471 -34037.19968503
entropy T*S EENTRO = -0.03699483
eigenvalues EBANDS = -2589.01266764
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.27125935 eV
energy without entropy = -445.23426452 energy(sigma->0) = -445.25892774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.3813921E-04 (-0.7101642E-06)
number of electron 326.0000011 magnetization
augmentation part 9.2008213 magnetization
Broyden mixing:
rms(total) = 0.36821E-03 rms(broyden)= 0.31693E-03
rms(prec ) = 0.34429E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4645
7.3774 3.0662 2.4942 2.4942 1.8272 1.3721 1.3721 0.9842 0.9842 1.1557
1.1557 0.8767 0.8767 0.7575 0.7575 0.6288 0.6288 0.4256 0.7756 0.7756
0.7589 0.6745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23611.51009762
-Hartree energ DENC = -38310.00344909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92550287
PAW double counting = 34704.78802494 -34035.22578622
entropy T*S EENTRO = -0.03742221
eigenvalues EBANDS = -2589.11013960
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.27129749 eV
energy without entropy = -445.23387528 energy(sigma->0) = -445.25882342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1704598E-04 (-0.2502762E-06)
number of electron 326.0000011 magnetization
augmentation part 9.2010601 magnetization
Broyden mixing:
rms(total) = 0.56243E-03 rms(broyden)= 0.55543E-03
rms(prec ) = 0.62517E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4701
7.5630 2.9354 2.9354 2.5548 1.6829 1.4732 1.4732 1.0005 1.0005 1.0977
1.0977 1.0505 0.8867 0.8867 0.7557 0.7557 0.6287 0.6287 0.4256 0.8196
0.7469 0.7469 0.6657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23611.51009762
-Hartree energ DENC = -38309.96509744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92506115
PAW double counting = 34704.34820844 -34034.78596573
entropy T*S EENTRO = -0.03753558
eigenvalues EBANDS = -2589.14795720
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.27131453 eV
energy without entropy = -445.23377896 energy(sigma->0) = -445.25880268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.8118914E-05 (-0.1785267E-06)
number of electron 326.0000011 magnetization
augmentation part 9.2010601 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23611.51009762
-Hartree energ DENC = -38309.94748382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92538552
PAW double counting = 34704.63034535 -34035.06842919
entropy T*S EENTRO = -0.03747612
eigenvalues EBANDS = -2589.16563623
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.27132265 eV
energy without entropy = -445.23384653 energy(sigma->0) = -445.25883061
--------------------------------------------------------------------------------------------------------
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 -89.7054 2 -89.7328 3 -89.7009 4 -89.7023 5 -89.8596
6 -89.8409 7 -89.5637 8 -90.0524 9 -89.5757 10 -90.0448
11 -90.6513 12 -89.6771 13 -89.7163 14 -89.6980 15 -89.7932
16 -89.8172 17 -89.8563 18 -89.6910 19 -90.0394 20 -89.7375
21 -90.0538 22 -89.7029 23 -89.7623 24 -89.7056 25 -89.7016
26 -89.9215 27 -89.8326 28 -89.5424 29 -90.0594 30 -89.5738
31 -90.0458 32 -89.6883 33 -89.7180 34 -89.6858 35 -89.7636
36 -89.7938 37 -89.9924 38 -89.7324 39 -90.0397 40 -89.7306
41 -90.0501 42 -90.6084 43 -76.4058 44 -76.6079 45 -76.8427
46 -76.8392 47 -76.5610 48 -76.3090 49 -76.8404 50 -76.8465
51 -76.4263 52 -76.6051 53 -76.8325 54 -76.8381 55 -76.6165
56 -76.6707 57 -76.8408 58 -76.8355 59 -39.8151 60 -40.1451
61 -40.1749 62 -39.7487 63 -40.0775 64 -40.1727 65 -40.1513
66 -40.2560 67 -39.7558 68 -40.1558 69 -40.1723 70 -39.7993
71 -40.1744 72 -40.1423 73 -38.2801 74 -69.3171 75 -80.8291
76 -80.2374 77 -80.6699 78 -80.6969 79 -78.2007 80 -80.1601
E-fermi : -0.7250 XC(G=0): -5.5289 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2141 2.00000
2 -25.0011 2.00000
3 -24.6741 2.00000
4 -24.3034 2.00000
5 -23.5455 2.00000
6 -22.5678 2.00000
7 -21.5771 2.00000
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22 -20.2548 2.00000
23 -15.7923 2.00000
24 -12.2204 2.00000
25 -11.5458 2.00000
26 -11.2313 2.00000
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28 -10.8477 2.00000
29 -10.7980 2.00000
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31 -10.5168 2.00000
32 -10.3081 2.00000
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34 -10.1874 2.00000
35 -10.1699 2.00000
36 -10.0952 2.00000
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131 -3.3991 2.00000
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133 -3.3428 2.00000
134 -3.2991 2.00000
135 -3.2905 2.00000
136 -3.0521 2.00000
137 -3.0169 2.00000
138 -2.5232 2.00000
139 -2.5100 2.00000
140 -2.4966 2.00000
141 -2.4008 2.00000
142 -2.3894 2.00000
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144 -2.2894 2.00000
145 -2.2136 2.00000
146 -2.1955 2.00000
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148 -2.1507 2.00000
149 -2.1095 2.00000
150 -2.0991 2.00000
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153 -1.9358 2.00000
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155 -1.8221 2.00000
156 -1.8084 2.00000
157 -1.6887 2.00000
158 -1.6214 2.00000
159 -1.5036 2.00000
160 -1.3113 2.00027
161 -1.0383 2.04924
162 -0.8274 1.75311
163 -0.6752 0.59278
164 -0.5085 -0.06340
165 0.4454 -0.00000
166 0.7690 -0.00000
167 0.7744 -0.00000
168 0.8312 -0.00000
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170 0.8477 -0.00000
171 1.0215 -0.00000
172 1.0452 -0.00000
173 1.0943 -0.00000
174 1.1211 -0.00000
175 1.1761 -0.00000
176 1.3285 -0.00000
177 1.3514 -0.00000
178 1.5051 -0.00000
179 1.6850 -0.00000
180 1.7301 -0.00000
181 1.8313 -0.00000
182 1.8417 -0.00000
183 2.2006 -0.00000
184 2.2084 -0.00000
185 2.2751 -0.00000
186 2.3638 -0.00000
187 2.3859 -0.00000
188 2.4127 -0.00000
189 2.5316 -0.00000
190 2.5693 -0.00000
191 2.6021 -0.00000
192 2.6197 -0.00000
193 2.6588 -0.00000
194 2.6973 -0.00000
195 2.7238 -0.00000
196 2.9375 -0.00000
197 2.9477 -0.00000
198 2.9983 -0.00000
199 3.1168 -0.00000
200 3.2388 -0.00000
201 3.2993 -0.00000
202 3.3161 -0.00000
203 3.3316 -0.00000
204 3.3518 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2118 2.00000
2 -25.0022 2.00000
3 -24.6740 2.00000
4 -24.3024 2.00000
5 -23.5448 2.00000
6 -22.5668 2.00000
7 -21.4210 2.00000
8 -21.4174 2.00000
9 -21.3870 2.00000
10 -21.3843 2.00000
11 -21.2476 2.00000
12 -21.2255 2.00000
13 -20.7552 2.00000
14 -20.7281 2.00000
15 -20.7248 2.00000
16 -20.6894 2.00000
17 -20.6849 2.00000
18 -20.6804 2.00000
19 -20.4908 2.00000
20 -20.4427 2.00000
21 -20.4253 2.00000
22 -20.3883 2.00000
23 -15.7913 2.00000
24 -11.6959 2.00000
25 -11.6828 2.00000
26 -11.0756 2.00000
27 -11.0580 2.00000
28 -10.8685 2.00000
29 -10.8069 2.00000
30 -10.6879 2.00000
31 -10.6719 2.00000
32 -10.6425 2.00000
33 -10.5120 2.00000
34 -10.4192 2.00000
35 -10.3951 2.00000
36 -10.2411 2.00000
37 -10.1610 2.00000
38 -10.1449 2.00000
39 -10.1247 2.00000
40 -9.6742 2.00000
41 -9.5955 2.00000
42 -9.5630 2.00000
43 -9.4504 2.00000
44 -9.4244 2.00000
45 -9.3199 2.00000
46 -9.2591 2.00000
47 -9.2538 2.00000
48 -9.2295 2.00000
49 -9.1520 2.00000
50 -8.6664 2.00000
51 -8.5429 2.00000
52 -8.5341 2.00000
53 -8.3139 2.00000
54 -8.3027 2.00000
55 -8.2394 2.00000
56 -8.1603 2.00000
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60 -7.4167 2.00000
61 -7.3995 2.00000
62 -7.3818 2.00000
63 -7.3199 2.00000
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66 -7.1528 2.00000
67 -6.9933 2.00000
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69 -6.7455 2.00000
70 -6.7149 2.00000
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72 -6.5047 2.00000
73 -6.4299 2.00000
74 -6.3477 2.00000
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76 -6.0841 2.00000
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80 -5.8064 2.00000
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82 -5.7569 2.00000
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92 -5.2363 2.00000
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95 -5.1105 2.00000
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98 -5.0273 2.00000
99 -4.9014 2.00000
100 -4.8662 2.00000
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120 -4.0774 2.00000
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128 -3.7109 2.00000
129 -3.6775 2.00000
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136 -3.1993 2.00000
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138 -3.1034 2.00000
139 -2.9610 2.00000
140 -2.9401 2.00000
141 -2.9298 2.00000
142 -2.8846 2.00000
143 -2.7710 2.00000
144 -2.7643 2.00000
145 -2.5475 2.00000
146 -2.4852 2.00000
147 -2.4221 2.00000
148 -2.3927 2.00000
149 -2.3379 2.00000
150 -2.1972 2.00000
151 -2.1905 2.00000
152 -2.0772 2.00000
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159 -1.7745 2.00000
160 -1.7150 2.00000
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162 -1.5626 2.00000
163 -1.5593 2.00000
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170 1.6906 -0.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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2 -25.0006 2.00000
3 -24.6737 2.00000
4 -24.3031 2.00000
5 -23.5449 2.00000
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160 -1.1198 2.01736
161 -1.1078 2.02090
162 -0.9154 2.03886
163 -0.8298 1.76626
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, 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 29738.15903-35419.05685 29292.34198 123.89662 33.50051 73.86318
Hartree 34151.43223-29076.15880 33234.56011 50.61277 34.92021 55.54248
E(xc) -1328.28346 -1329.67220 -1327.49241 0.33349 -0.07855 -0.04609
Local -68150.81646 60227.33178-66746.25741 -171.83270 -73.87698 -134.36676
n-local 894.32668 905.24217 909.76867 -0.61797 0.03333 2.15087
augment -22.91490 -20.00612 -24.65120 -0.46652 0.14741 1.09602
Kinetic 4569.29459 4548.44954 4499.73777 -3.64682 4.87570 0.42639
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2456355 -19.3138303 -17.4358290 -1.7211211 -0.4783711 -1.3339184
in kB -3.2341434 -14.7124491 -13.2818682 -1.3110764 -0.3644026 -1.0161220
external PRESSURE = -10.4094869 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.413E+02 0.109E+03 0.302E+02 0.465E+02 -.110E+03 -.349E+02 -.528E+01 0.877E+00 0.464E+01 0.108E-03 0.354E-03 -.824E-04
-.328E+02 -.120E+03 0.263E+02 0.377E+02 0.126E+03 -.271E+02 -.509E+01 -.617E+01 0.621E+00 0.904E-04 -.545E-03 -.163E-04
0.365E+02 -.813E+02 0.307E+02 -.415E+02 0.821E+02 -.351E+02 0.508E+01 -.812E+00 0.443E+01 0.827E-05 -.469E-03 -.360E-04
-.413E+02 0.110E+03 -.310E+02 0.466E+02 -.111E+03 0.357E+02 -.528E+01 0.828E+00 -.468E+01 0.782E-04 0.350E-03 0.119E-04
-.416E+02 0.110E+03 0.312E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.863E+00 0.470E+01 0.720E-04 0.205E-03 -.438E-04
0.348E+02 -.848E+02 -.334E+02 -.399E+02 0.858E+02 0.379E+02 0.503E+01 -.996E+00 -.450E+01 -.200E-04 -.495E-03 -.677E-04
-.416E+02 0.110E+03 -.311E+02 0.469E+02 -.111E+03 0.358E+02 -.530E+01 0.842E+00 -.470E+01 0.549E-04 0.211E-03 0.731E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.830E+00 0.465E+01 0.882E-04 0.357E-03 -.732E-04
0.476E+01 -.534E+02 -.302E+01 -.457E+01 0.456E+02 0.248E+01 -.205E+00 0.751E+01 0.612E+00 -.144E-03 0.104E-02 0.191E-03
0.545E+02 -.549E+03 -.102E+03 -.615E+02 0.562E+03 0.106E+03 0.678E+01 -.132E+02 -.377E+01 -.157E-02 -.110E-02 0.156E-02
-.220E+03 -.796E+03 -.732E+02 0.264E+03 0.813E+03 0.652E+02 -.442E+02 -.163E+02 0.789E+01 0.248E-02 -.281E-02 0.159E-02
0.897E+02 -.801E+03 0.359E+03 -.996E+02 0.815E+03 -.403E+03 0.974E+01 -.131E+02 0.440E+02 -.139E-02 -.273E-02 -.199E-02
0.466E+02 -.800E+03 -.333E+03 -.587E+02 0.817E+03 0.377E+03 0.120E+02 -.170E+02 -.438E+02 0.653E-03 -.250E-02 0.303E-02
0.202E+03 -.747E+03 -.161E+02 -.236E+03 0.756E+03 0.286E+02 0.336E+02 -.942E+01 -.125E+02 -.259E-02 -.316E-02 -.651E-03
0.248E+02 -.841E+03 -.438E+02 -.262E+02 0.891E+03 0.479E+02 0.131E+01 -.488E+02 -.403E+01 -.311E-03 0.293E-02 0.494E-03
-.230E+03 -.802E+03 0.264E+03 0.250E+03 0.812E+03 -.274E+03 -.207E+02 -.111E+02 0.934E+01 0.218E-02 -.175E-02 -.627E-02
-----------------------------------------------------------------------------------------------
-.759E+02 0.538E+02 0.392E+02 -.853E-13 0.341E-12 0.114E-12 0.760E+02 -.538E+02 -.391E+02 0.903E-04 -.410E-01 -.186E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50651 7.79098 0.68097 0.002404 -0.008587 0.002850
6.51111 9.75597 4.81699 0.009233 -0.000368 0.016753
0.75875 7.78432 2.08773 0.004145 0.004628 0.007865
0.75871 9.71200 3.44176 0.013943 -0.000480 -0.003284
6.56957 13.71720 4.73939 0.041497 0.028968 0.021180
0.79903 13.62349 3.33157 -0.023782 0.033094 -0.029120
6.50263 11.62013 0.71602 0.042338 0.002404 -0.007330
6.47856 5.81755 4.79099 -0.000989 -0.001244 0.008058
0.76441 11.61634 2.08815 0.016204 0.032160 0.062348
0.72985 5.79878 3.40156 0.000264 -0.002314 -0.005621
2.59217 16.74360 5.62975 0.487465 -0.111217 -0.238139
6.50988 7.79954 6.12235 0.001001 0.000416 -0.003853
6.50937 9.73173 10.17796 0.009642 -0.006787 0.005197
0.76106 7.82402 7.52306 0.005298 0.017783 0.003029
0.76670 9.81009 8.81083 0.010361 0.033259 -0.042820
6.51890 13.60360 10.29005 -0.054341 0.046235 0.008639
0.77307 13.72584 8.93165 0.070184 0.295683 -0.014617
6.52074 11.75498 6.08199 0.005009 -0.016442 0.044113
6.47869 5.79892 10.21472 -0.000466 -0.001560 0.006884
0.76739 11.80587 7.49847 0.010565 0.000748 -0.022807
0.73250 5.82557 8.83233 0.000880 0.002583 -0.005147
2.67516 7.79101 0.68167 -0.001923 -0.000897 -0.002673
2.67840 9.75905 4.80944 -0.010575 0.074345 0.060491
4.59118 7.79409 2.08746 -0.001612 -0.005722 0.001300
4.59878 9.71776 3.44766 -0.013240 0.022226 -0.011832
2.72280 13.71655 4.69851 0.004549 0.048842 0.009739
4.64786 13.66897 3.36226 0.075181 -0.028144 -0.100000
2.69950 11.61892 0.73522 -0.004814 -0.028852 -0.000664
2.64573 5.81206 4.78891 0.002836 0.013046 0.007239
4.61141 11.64633 2.12814 0.019968 -0.001650 -0.019256
4.56261 5.80814 3.40250 0.000622 -0.011218 -0.000707
2.67338 7.79730 6.11983 0.002575 0.041205 -0.018379
2.68499 9.73640 10.18465 -0.005039 -0.015942 0.004718
4.59102 7.80946 7.51602 -0.004231 -0.002367 0.003790
4.59644 9.78593 8.80351 -0.008667 -0.006856 -0.003983
2.68090 13.59451 10.31240 0.062317 -0.003417 0.031624
4.58938 13.67509 8.92416 -0.001829 -0.124038 0.089291
2.68652 11.76987 6.08794 -0.005272 0.002629 0.008736
2.64816 5.79852 10.21604 0.001968 -0.001893 0.005538
4.60497 11.76670 7.49573 -0.021614 0.020608 -0.012458
4.56292 5.81673 8.83004 0.000041 -0.004543 -0.007116
4.58719 16.70868 8.06672 -0.015093 0.139367 0.094443
2.78523 15.10213 5.57972 0.020775 -0.004479 0.102246
0.85893 14.93203 2.27692 -0.005439 -0.014784 0.008168
2.56313 4.50925 5.85921 0.005637 0.013826 0.001552
0.64484 4.48831 2.34069 0.005244 0.000538 0.000074
2.79052 14.91824 0.50436 -0.013317 -0.040134 0.002352
0.98731 15.27545 8.40916 0.004067 -0.124775 -0.204329
2.56193 4.49263 0.44467 0.004697 0.000525 0.001534
0.64745 4.54226 7.73941 0.005080 0.001490 -0.000918
6.60829 15.00358 5.78651 0.085832 -0.036566 0.001432
4.70943 14.96946 2.29883 0.009562 -0.032706 -0.011002
6.39280 4.51659 5.86314 0.004956 0.000093 -0.000347
4.47940 4.49908 2.33994 0.003255 -0.001777 -0.002825
6.60320 14.93648 0.47557 -0.025123 -0.008821 0.021770
4.57695 15.08322 8.07491 -0.000664 -0.041826 -0.069341
6.39435 4.49307 0.44322 0.003503 -0.000693 0.001287
4.47790 4.52813 7.74329 0.006646 0.000455 -0.000418
0.09467 15.03563 1.62482 -0.014316 -0.022919 0.006107
7.15299 4.43574 6.51605 -0.003076 -0.000035 -0.003470
1.40351 4.40031 1.68860 -0.002405 0.000173 0.001474
2.01881 15.03819 1.14636 0.006912 0.023975 0.004918
0.54658 15.79697 7.70202 0.053274 -0.242873 0.245828
7.15266 4.40379 1.09573 -0.001867 -0.000086 -0.003231
1.41005 4.44954 7.09081 -0.002580 0.001404 0.002147
7.24740 15.74251 5.68580 -0.115546 0.014296 -0.115456
3.93977 15.05363 1.64620 0.003995 0.007103 0.031513
3.32248 4.42427 6.51218 -0.000707 0.004765 -0.003597
5.23772 4.40957 1.68761 -0.002207 0.000719 0.001423
5.84484 15.04751 1.13521 -0.006499 0.008229 -0.008679
3.32065 4.40604 1.09695 -0.002332 -0.000504 -0.001918
5.23921 4.44214 7.09214 -0.001455 -0.002973 0.001473
3.35454 19.03563 7.09004 -0.013380 -0.249813 0.070203
3.44619 17.39413 6.98321 -0.208368 0.120200 0.437209
6.07996 17.19492 7.79762 -0.034133 0.018031 -0.113052
2.24240 17.16980 4.12605 -0.094096 0.259091 -0.146146
4.20012 17.22826 9.52055 -0.048864 -0.012574 0.137553
1.04253 16.90031 6.20286 -0.092755 -0.060093 0.006577
3.32708 19.99336 7.16825 -0.038150 0.554118 0.032621
4.34536 17.50174 5.30903 -0.223162 -0.606290 -0.388752
-----------------------------------------------------------------------------------
total drift: 0.069675 0.007591 0.081378
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.2713226536 eV
energy without entropy= -445.2338465328 energy(sigma->0) = -445.25883061
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.928 0.061 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.705 0.921 0.162 1.788
6 0.710 0.924 0.152 1.785
7 0.726 0.941 0.060 1.726
8 0.706 0.915 0.148 1.769
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.148 1.771
11 0.602 0.905 0.469 1.976
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.725 0.923 0.057 1.705
15 0.724 0.917 0.059 1.700
16 0.712 0.925 0.152 1.789
17 0.705 0.915 0.168 1.788
18 0.726 0.920 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.912 0.054 1.692
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.724 0.922 0.060 1.706
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.063 1.719
26 0.703 0.920 0.171 1.794
27 0.711 0.923 0.152 1.786
28 0.726 0.942 0.060 1.728
29 0.706 0.914 0.148 1.769
30 0.726 0.937 0.059 1.721
31 0.706 0.916 0.148 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.707
36 0.711 0.926 0.152 1.790
37 0.705 0.916 0.168 1.789
38 0.725 0.914 0.055 1.694
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.148 1.770
42 0.627 0.960 0.493 2.080
43 1.236 2.970 0.005 4.211
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.935 0.009 4.192
48 1.242 2.944 0.009 4.195
49 1.247 2.931 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.940 0.010 4.194
52 1.247 2.934 0.009 4.190
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.934 0.009 4.191
56 1.236 2.978 0.005 4.219
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.144 0.006 0.000 0.150
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.152
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 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.137 0.007 0.001 0.145
74 1.028 2.029 0.008 3.065
75 1.474 3.751 0.006 5.231
76 1.474 3.753 0.006 5.233
77 1.475 3.749 0.006 5.229
78 1.471 3.754 0.004 5.229
79 1.471 3.752 0.007 5.230
80 1.493 3.635 0.003 5.132
--------------------------------------------------
tot 61.82 110.34 5.01 177.17
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): 791.039
User time (sec): 789.271
System time (sec): 1.768
Elapsed time (sec): 791.006
Maximum memory used (kb): 1588500.
Average memory used (kb): N/A
Minor page faults: 182586
Major page faults: 0
Voluntary context switches: 8613