iterations/neb0_image03_iter10_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 10:10:32
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.436- 51 1.66 6 2.35 27 2.36 18 2.38
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.35 26 2.36
7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.344 0.658 0.526- 78 1.61 76 1.63 43 1.66 74 1.68
12 0.848 0.308 0.564- 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 0.098 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 33 2.36 13 2.36 20 2.38
16 0.850 0.537 0.950- 55 1.68 17 2.34 7 2.35 37 2.38
17 0.099 0.539 0.825- 48 1.69 16 2.34 36 2.36 20 2.37
18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.692- 17 2.37 15 2.38 18 2.38 38 2.38
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 23 2.36 2 2.36
26 0.354 0.539 0.433- 43 1.65 6 2.36 27 2.36 38 2.38
27 0.606 0.539 0.309- 52 1.68 26 2.36 5 2.36 30 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.35 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 0.600 0.459 0.195- 25 2.34 27 2.36 7 2.36 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.349 0.537 0.951- 47 1.68 28 2.35 17 2.36 37 2.36
37 0.598 0.540 0.823- 56 1.64 36 2.36 16 2.38 40 2.38
38 0.350 0.463 0.563- 23 2.37 26 2.38 40 2.38 20 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.37 34 2.39
42 0.600 0.660 0.740- 77 1.60 75 1.62 56 1.65 74 1.67
43 0.352 0.592 0.522- 26 1.65 11 1.66
44 0.112 0.590 0.212- 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 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.118 0.598 0.753- 63 0.98 17 1.69
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.851 0.595 0.524- 66 0.98 5 1.66
52 0.615 0.589 0.210- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.593 0.595 0.743- 37 1.64 42 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.593 0.106- 47 1.01
63 0.036 0.626 0.728- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.944 0.621 0.524- 51 0.98
67 0.513 0.594 0.151- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.454 0.730 0.641- 74 1.12
74 0.464 0.686 0.636- 73 1.12 42 1.67 11 1.68
75 0.804 0.674 0.721- 42 1.62
76 0.362 0.681 0.386- 11 1.63
77 0.556 0.681 0.876- 42 1.60
78 0.141 0.668 0.551- 11 1.61
79 0.429 0.792 0.664-
80 0.568 0.762 0.535-
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)
0.848277380 0.307037700 0.063029570
0.848682790 0.385126320 0.444603530
0.098145430 0.306969450 0.193056690
0.098500040 0.383112240 0.317910220
0.855756960 0.541137450 0.435756180
0.103259980 0.537252360 0.307341570
0.848483190 0.458280640 0.065515430
0.844647640 0.229180670 0.442140770
0.099081340 0.458269050 0.192834770
0.094593030 0.228505320 0.314000560
0.344320140 0.657596830 0.525987100
0.848382190 0.307608680 0.564375580
0.849151130 0.383537530 0.938992190
0.098316180 0.308035310 0.693720510
0.099404940 0.386158600 0.812286750
0.850469550 0.536823410 0.949891840
0.098579140 0.539131800 0.824713600
0.850189560 0.464022320 0.561999430
0.844641210 0.228431010 0.942798320
0.099419890 0.464646870 0.692347380
0.094687490 0.229329820 0.814917490
0.348124730 0.307019190 0.063099760
0.348991320 0.384727880 0.444117350
0.598255730 0.307037120 0.192904920
0.599092410 0.383208710 0.317696430
0.353572830 0.538924990 0.433418220
0.605683310 0.538512600 0.309027750
0.350288880 0.458155260 0.066466910
0.344661950 0.228993560 0.442071130
0.600243550 0.459019850 0.194907980
0.594662120 0.228546710 0.313875900
0.348149930 0.307367110 0.564349670
0.349330620 0.383552900 0.939293120
0.598262100 0.307776450 0.693433760
0.599238760 0.385671830 0.812323120
0.349347090 0.536640250 0.951222690
0.598144880 0.539807420 0.822542000
0.349814460 0.463158430 0.562686860
0.344589190 0.228419920 0.942883850
0.600119850 0.463992980 0.692144100
0.594587850 0.229191420 0.814916150
0.599693790 0.659966760 0.740150240
0.351932450 0.592249790 0.521604830
0.112044560 0.589508570 0.211610220
0.333712740 0.177775860 0.541222860
0.083540780 0.176866140 0.216035070
0.361401670 0.588846120 0.046202500
0.117822450 0.597833460 0.752627900
0.333608540 0.176870330 0.041087620
0.083813560 0.178501940 0.714677350
0.850834930 0.594622840 0.523919660
0.614978980 0.589431620 0.209586500
0.833649760 0.178055120 0.541528520
0.583818030 0.176909650 0.215888270
0.862045770 0.589376600 0.044124700
0.592886030 0.594766860 0.742820640
0.833791060 0.176893950 0.041036250
0.583665570 0.178318290 0.714834720
0.012149940 0.593486590 0.151484220
0.932875420 0.174744010 0.601728980
0.182511680 0.173319680 0.155872210
0.261766320 0.593469960 0.106434630
0.035901900 0.625820710 0.727900090
0.932655770 0.173427780 0.101337420
0.183166750 0.174978990 0.654669210
0.944100760 0.621249910 0.523627540
0.513231110 0.593670810 0.150850470
0.432798700 0.174446930 0.601494190
0.682710740 0.173392610 0.155629000
0.762463990 0.593444460 0.104930510
0.432615090 0.173360890 0.101236110
0.682966920 0.174927500 0.654725610
0.454313770 0.730366520 0.641130830
0.464493460 0.686373480 0.636316940
0.803575920 0.674324680 0.721480130
0.362360510 0.680801610 0.385959980
0.556058590 0.680692100 0.875993550
0.140880290 0.668199540 0.551336770
0.428698220 0.791636320 0.664144760
0.568355400 0.761587380 0.535409210
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)
0.84827738 0.30703770 0.06302957
0.84868279 0.38512632 0.44460353
0.09814543 0.30696945 0.19305669
0.09850004 0.38311224 0.31791022
0.85575696 0.54113745 0.43575618
0.10325998 0.53725236 0.30734157
0.84848319 0.45828064 0.06551543
0.84464764 0.22918067 0.44214077
0.09908134 0.45826905 0.19283477
0.09459303 0.22850532 0.31400056
0.34432014 0.65759683 0.52598710
0.84838219 0.30760868 0.56437558
0.84915113 0.38353753 0.93899219
0.09831618 0.30803531 0.69372051
0.09940494 0.38615860 0.81228675
0.85046955 0.53682341 0.94989184
0.09857914 0.53913180 0.82471360
0.85018956 0.46402232 0.56199943
0.84464121 0.22843101 0.94279832
0.09941989 0.46464687 0.69234738
0.09468749 0.22932982 0.81491749
0.34812473 0.30701919 0.06309976
0.34899132 0.38472788 0.44411735
0.59825573 0.30703712 0.19290492
0.59909241 0.38320871 0.31769643
0.35357283 0.53892499 0.43341822
0.60568331 0.53851260 0.30902775
0.35028888 0.45815526 0.06646691
0.34466195 0.22899356 0.44207113
0.60024355 0.45901985 0.19490798
0.59466212 0.22854671 0.31387590
0.34814993 0.30736711 0.56434967
0.34933062 0.38355290 0.93929312
0.59826210 0.30777645 0.69343376
0.59923876 0.38567183 0.81232312
0.34934709 0.53664025 0.95122269
0.59814488 0.53980742 0.82254200
0.34981446 0.46315843 0.56268686
0.34458919 0.22841992 0.94288385
0.60011985 0.46399298 0.69214410
0.59458785 0.22919142 0.81491615
0.59969379 0.65996676 0.74015024
0.35193245 0.59224979 0.52160483
0.11204456 0.58950857 0.21161022
0.33371274 0.17777586 0.54122286
0.08354078 0.17686614 0.21603507
0.36140167 0.58884612 0.04620250
0.11782245 0.59783346 0.75262790
0.33360854 0.17687033 0.04108762
0.08381356 0.17850194 0.71467735
0.85083493 0.59462284 0.52391966
0.61497898 0.58943162 0.20958650
0.83364976 0.17805512 0.54152852
0.58381803 0.17690965 0.21588827
0.86204577 0.58937660 0.04412470
0.59288603 0.59476686 0.74282064
0.83379106 0.17689395 0.04103625
0.58366557 0.17831829 0.71483472
0.01214994 0.59348659 0.15148422
0.93287542 0.17474401 0.60172898
0.18251168 0.17331968 0.15587221
0.26176632 0.59346996 0.10643463
0.03590190 0.62582071 0.72790009
0.93265577 0.17342778 0.10133742
0.18316675 0.17497899 0.65466921
0.94410076 0.62124991 0.52362754
0.51323111 0.59367081 0.15085047
0.43279870 0.17444693 0.60149419
0.68271074 0.17339261 0.15562900
0.76246399 0.59344446 0.10493051
0.43261509 0.17336089 0.10123611
0.68296692 0.17492750 0.65472561
0.45431377 0.73036652 0.64113083
0.46449346 0.68637348 0.63631694
0.80357592 0.67432468 0.72148013
0.36236051 0.68080161 0.38595998
0.55605859 0.68069210 0.87599355
0.14088029 0.66819954 0.55133677
0.42869822 0.79163632 0.66414476
0.56835540 0.76158738 0.53540921
position of ions in cartesian coordinates (Angst):
6.50043439 7.77609820 0.68306784
6.50354109 9.75378621 4.81828405
0.75209824 7.77436968 2.09220554
0.75481566 9.70277721 3.44527571
6.55775116 13.70495529 4.72240302
0.79129155 13.60656072 3.33074050
6.50201153 11.60650714 0.71000775
6.47261933 5.80427548 4.79159448
0.75927022 11.60621361 2.08980054
0.72487585 5.78717144 3.40290571
2.63855966 16.65442884 5.70025896
6.50123756 7.79055895 6.11628490
6.50713002 9.71354819 10.17610250
0.75340672 7.80136387 7.51802953
0.76175000 9.77992994 8.80296270
6.51723321 13.59569705 10.29422484
0.75542181 13.65415979 8.93763571
6.51508762 11.75192208 6.09053394
6.47257006 5.78528945 10.21735052
0.76186456 11.76773956 7.50314857
0.72559970 5.80805289 8.83147272
2.66771462 7.77562941 0.68382851
2.67435538 9.74369523 4.81301519
4.58449348 7.77608351 2.09056077
4.59090505 9.70522043 3.44295881
2.70946395 13.64892208 4.69706594
4.64141177 13.63847781 3.34901407
2.68429872 11.60333175 0.72031919
2.64117899 5.79953670 4.79083977
4.59972635 11.62522853 2.11226846
4.55695529 5.78821969 3.40155474
2.66790773 7.78444090 6.11600410
2.67695547 9.71393746 10.17936376
4.58454230 7.79480793 7.51492195
4.59202654 9.76760190 8.80335686
2.67708169 13.59105830 10.30864761
4.58364403 13.67127068 8.91410151
2.68066319 11.73004303 6.09798380
2.64062142 5.78500858 10.21827743
4.59877842 11.75117901 7.50094557
4.55638615 5.80454774 8.83145820
4.59551348 16.71445016 8.02120059
2.69689356 14.99943663 5.65276716
0.85860867 14.93001195 2.29327497
2.55727410 4.50238699 5.86537285
0.64018135 4.47934723 2.34122822
2.76945714 14.91323460 0.50070851
0.90288522 15.14084977 8.15642424
2.55647560 4.47945335 0.44527722
0.64227169 4.52077583 7.74514426
6.52003315 15.05953697 5.67785357
4.71264542 14.92806309 2.27134339
6.38834148 4.50945958 5.86868537
4.47385595 4.48044918 2.33963731
6.60594294 14.92666965 0.47819085
4.54334494 15.06318445 8.05014041
6.38942427 4.48005156 0.44472051
4.47268763 4.51612468 7.74684972
0.09310621 15.03076008 1.64167388
7.14871763 4.42560175 6.52109341
1.39860526 4.38952888 1.68922767
2.00594149 15.03033890 1.15345976
0.27511985 15.84966047 7.88844253
7.14703443 4.39226664 1.09821997
1.40362512 4.43155290 7.09482044
7.23473853 15.73389947 5.67468779
3.93294132 15.03542567 1.63480576
3.31657972 4.41807784 6.51854893
5.23168067 4.39137592 1.68659194
5.84283780 15.02969308 1.13715922
3.31517270 4.39057257 1.09712205
5.23364380 4.43024885 7.09543166
3.48145185 18.49740856 6.94810150
3.55945983 17.38323203 6.89593212
6.15788263 17.07808171 7.81886775
2.77680482 17.24211774 4.18274865
4.26113258 17.23934426 9.49336986
1.07957975 16.92295519 5.97497992
3.28515733 20.04913977 7.19750944
4.35536427 19.28811430 5.80236882
--------------------------------------------------------------------------------------------------------
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 810233. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9218. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2360
Maximum index for augmentation-charges 4210 (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) : 0.2094898E+04 (-0.1159734E+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 = 22332.69387442
-Hartree energ DENC = -36520.79238033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.52759182
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01133048
eigenvalues EBANDS = -526.63004422
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2094.89772506 eV
energy without entropy = 2094.88639458 energy(sigma->0) = 2094.89394824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2232085E+04 (-0.2142811E+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 = 22332.69387442
-Hartree energ DENC = -36520.79238033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.52759182
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01261017
eigenvalues EBANDS = -2758.71680061
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.18775164 eV
energy without entropy = -137.20036181 energy(sigma->0) = -137.19195503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3270188E+03 (-0.3228758E+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 = 22332.69387442
-Hartree energ DENC = -36520.79238033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.52759182
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03232521
eigenvalues EBANDS = -3085.69064102
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.20652742 eV
energy without entropy = -464.17420222 energy(sigma->0) = -464.19575236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1301097E+02 (-0.1295731E+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 = 22332.69387442
-Hartree energ DENC = -36520.79238033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.52759182
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03119242
eigenvalues EBANDS = -3098.70274677
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.21750039 eV
energy without entropy = -477.18630797 energy(sigma->0) = -477.20710292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4761311E+00 (-0.4758958E+00)
number of electron 325.9999642 magnetization
augmentation part 12.3075164 magnetization
Broyden mixing:
rms(total) = 0.43018E+01 rms(broyden)= 0.42987E+01
rms(prec ) = 0.45031E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22332.69387442
-Hartree energ DENC = -36520.79238033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.52759182
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03126295
eigenvalues EBANDS = -3099.17880732
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.69363148 eV
energy without entropy = -477.66236852 energy(sigma->0) = -477.68321049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2765880E+02 (-0.1470496E+02)
number of electron 325.9999660 magnetization
augmentation part 7.8804827 magnetization
Broyden mixing:
rms(total) = 0.40681E+01 rms(broyden)= 0.40658E+01
rms(prec ) = 0.44640E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5416
0.5416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22332.69387442
-Hartree energ DENC = -36909.32373467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.54419103
PAW double counting = 19913.01272589 -19244.46943534
entropy T*S EENTRO = 0.02760322
eigenvalues EBANDS = -2703.40193294
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.03483418 eV
energy without entropy = -450.06243740 energy(sigma->0) = -450.04403525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.4175125E+01 (-0.1352827E+02)
number of electron 325.9999692 magnetization
augmentation part 9.5923949 magnetization
Broyden mixing:
rms(total) = 0.21692E+01 rms(broyden)= 0.21661E+01
rms(prec ) = 0.23047E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7607
1.1560 0.3655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22332.69387442
-Hartree energ DENC = -36944.73283173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.06129113
PAW double counting = 23515.83114717 -22845.34538293
entropy T*S EENTRO = -0.01996138
eigenvalues EBANDS = -2672.57996982
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.20995894 eV
energy without entropy = -454.18999756 energy(sigma->0) = -454.20330515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.6506107E+01 (-0.9650791E+00)
number of electron 325.9999690 magnetization
augmentation part 9.6516610 magnetization
Broyden mixing:
rms(total) = 0.13478E+01 rms(broyden)= 0.13476E+01
rms(prec ) = 0.14815E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1194
0.4094 0.9502 1.9987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22332.69387442
-Hartree energ DENC = -36992.34330632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.85657944
PAW double counting = 28990.02817377 -28320.45771045
entropy T*S EENTRO = -0.01463025
eigenvalues EBANDS = -2622.34870687
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.70385205 eV
energy without entropy = -447.68922180 energy(sigma->0) = -447.69897530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1824694E+01 (-0.1852626E+01)
number of electron 325.9999699 magnetization
augmentation part 8.7906460 magnetization
Broyden mixing:
rms(total) = 0.12259E+01 rms(broyden)= 0.12174E+01
rms(prec ) = 0.12846E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8949
1.9788 0.9665 0.3923 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22332.69387442
-Hartree energ DENC = -37018.53160361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.25355129
PAW double counting = 34812.52826263 -34144.27276807
entropy T*S EENTRO = 0.02798822
eigenvalues EBANDS = -2599.46033747
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.87915839 eV
energy without entropy = -445.90714661 energy(sigma->0) = -445.88848780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.7926435E+00 (-0.4018752E+00)
number of electron 325.9999694 magnetization
augmentation part 8.7819193 magnetization
Broyden mixing:
rms(total) = 0.11236E+01 rms(broyden)= 0.11229E+01
rms(prec ) = 0.11827E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8373
1.9342 0.9655 0.4071 0.4397 0.4397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22332.69387442
-Hartree energ DENC = -37019.99615732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.24871164
PAW double counting = 34906.46236674 -34237.93255216
entropy T*S EENTRO = 0.01910320
eigenvalues EBANDS = -2597.46373557
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.08651485 eV
energy without entropy = -445.10561805 energy(sigma->0) = -445.09288258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.5652831E+00 (-0.5786683E-01)
number of electron 325.9999698 magnetization
augmentation part 8.8231447 magnetization
Broyden mixing:
rms(total) = 0.10107E+01 rms(broyden)= 0.10100E+01
rms(prec ) = 0.10711E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8557
1.7519 0.8747 0.8747 0.9378 0.4147 0.2802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22332.69387442
-Hartree energ DENC = -37019.09797466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.08746214
PAW double counting = 34615.10412634 -33946.33191781
entropy T*S EENTRO = 0.00395668
eigenvalues EBANDS = -2597.86263307
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.52123176 eV
energy without entropy = -444.52518843 energy(sigma->0) = -444.52255065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.4046623E+00 (-0.7838457E+00)
number of electron 325.9999688 magnetization
augmentation part 9.5826072 magnetization
Broyden mixing:
rms(total) = 0.87523E+00 rms(broyden)= 0.86313E+00
rms(prec ) = 0.98889E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8962
2.0748 1.0502 1.0502 0.7073 0.7073 0.4052 0.2784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22332.69387442
-Hartree energ DENC = -37021.57042907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.37254128
PAW double counting = 33667.04974576 -32997.69176055
entropy T*S EENTRO = -0.00721597
eigenvalues EBANDS = -2594.84519957
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11656950 eV
energy without entropy = -444.10935353 energy(sigma->0) = -444.11416417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.3509720E+00 (-0.4459721E-01)
number of electron 325.9999694 magnetization
augmentation part 8.8983088 magnetization
Broyden mixing:
rms(total) = 0.65536E+00 rms(broyden)= 0.64500E+00
rms(prec ) = 0.69942E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9119
2.2471 1.4954 1.0452 0.7408 0.5482 0.5482 0.4034 0.2672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22332.69387442
-Hartree energ DENC = -37020.22763068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.63313913
PAW double counting = 34481.53078628 -33812.19639402
entropy T*S EENTRO = 0.02156856
eigenvalues EBANDS = -2597.10281538
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.76559749 eV
energy without entropy = -443.78716605 energy(sigma->0) = -443.77278701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.1541201E+00 (-0.3398693E+00)
number of electron 325.9999688 magnetization
augmentation part 9.3929541 magnetization
Broyden mixing:
rms(total) = 0.61267E+00 rms(broyden)= 0.60608E+00
rms(prec ) = 0.67187E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8518
2.2596 1.5066 0.9041 0.8813 0.5771 0.5771 0.4128 0.3068 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22332.69387442
-Hartree energ DENC = -37023.29631874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.66924971
PAW double counting = 34336.33888816 -33666.80752694
entropy T*S EENTRO = -0.04605656
eigenvalues EBANDS = -2594.04546162
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.61147737 eV
energy without entropy = -443.56542080 energy(sigma->0) = -443.59612518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1051491E+00 (-0.5694378E-01)
number of electron 325.9999691 magnetization
augmentation part 9.1728030 magnetization
Broyden mixing:
rms(total) = 0.13275E+00 rms(broyden)= 0.12711E+00
rms(prec ) = 0.13457E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9127
2.2801 1.4119 1.4119 0.6940 0.6940 0.8115 0.8115 0.4099 0.3501 0.2521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22332.69387442
-Hartree energ DENC = -37021.20642367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.72521133
PAW double counting = 34425.93638472 -33756.41486749
entropy T*S EENTRO = -0.03633039
eigenvalues EBANDS = -2596.08605143
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.50632831 eV
energy without entropy = -443.46999792 energy(sigma->0) = -443.49421818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1036603E+00 (-0.3374009E-01)
number of electron 325.9999688 magnetization
augmentation part 9.3614668 magnetization
Broyden mixing:
rms(total) = 0.51091E+00 rms(broyden)= 0.50933E+00
rms(prec ) = 0.56244E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9476
2.3128 1.7261 1.7261 0.6767 0.6767 0.8045 0.7674 0.7674 0.4056 0.3140
0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22332.69387442
-Hartree energ DENC = -37022.75075846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.71827238
PAW double counting = 34477.36664305 -33807.82036113
entropy T*S EENTRO = -0.06216810
eigenvalues EBANDS = -2594.63736493
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.60998856 eV
energy without entropy = -443.54782047 energy(sigma->0) = -443.58926586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.9790186E-01 (-0.1209843E-01)
number of electron 325.9999691 magnetization
augmentation part 9.2487684 magnetization
Broyden mixing:
rms(total) = 0.22054E+00 rms(broyden)= 0.21902E+00
rms(prec ) = 0.24652E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9641
2.5183 1.8132 1.2055 1.2055 1.0174 1.0174 0.6517 0.6517 0.5316 0.4001
0.3108 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22332.69387442
-Hartree energ DENC = -37022.94250834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.83176578
PAW double counting = 34606.81772499 -33937.28947962
entropy T*S EENTRO = -0.05150551
eigenvalues EBANDS = -2594.45383263
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.51208670 eV
energy without entropy = -443.46058120 energy(sigma->0) = -443.49491820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2507015E-01 (-0.8500594E-02)
number of electron 325.9999692 magnetization
augmentation part 9.1019705 magnetization
Broyden mixing:
rms(total) = 0.11723E+00 rms(broyden)= 0.11209E+00
rms(prec ) = 0.12452E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9238
2.5171 1.6596 1.2734 1.2734 1.0558 1.0558 0.6601 0.6601 0.5880 0.4023
0.2473 0.3084 0.3084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22332.69387442
-Hartree energ DENC = -37021.35301682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90453210
PAW double counting = 34668.28629272 -33998.74966671
entropy T*S EENTRO = -0.02090094
eigenvalues EBANDS = -2596.18014583
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.53715686 eV
energy without entropy = -443.51625592 energy(sigma->0) = -443.53018988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.2081207E-01 (-0.1140643E-02)
number of electron 325.9999692 magnetization
augmentation part 9.0979657 magnetization
Broyden mixing:
rms(total) = 0.12061E+00 rms(broyden)= 0.12031E+00
rms(prec ) = 0.13293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9357
2.5731 1.6549 1.6549 1.1484 1.1484 0.8341 0.6324 0.6324 0.6941 0.6941
0.4772 0.3978 0.3120 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22332.69387442
-Hartree energ DENC = -37021.41501014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90809620
PAW double counting = 34674.78452176 -34005.25397082
entropy T*S EENTRO = -0.01655120
eigenvalues EBANDS = -2596.14080336
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.55796893 eV
energy without entropy = -443.54141774 energy(sigma->0) = -443.55245187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.7384103E-02 (-0.4166735E-03)
number of electron 325.9999691 magnetization
augmentation part 9.1170357 magnetization
Broyden mixing:
rms(total) = 0.69532E-01 rms(broyden)= 0.69392E-01
rms(prec ) = 0.76883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9886
2.3596 2.3596 1.9345 1.0655 1.0655 0.6473 0.6473 0.9288 0.8541 0.8541
0.7300 0.4293 0.3935 0.3128 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22332.69387442
-Hartree energ DENC = -37022.13766009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93840939
PAW double counting = 34685.82211777 -34016.29081148
entropy T*S EENTRO = -0.02494915
eigenvalues EBANDS = -2595.43343990
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.55058483 eV
energy without entropy = -443.52563567 energy(sigma->0) = -443.54226844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.4499207E-02 (-0.6116459E-03)
number of electron 325.9999691 magnetization
augmentation part 9.1601349 magnetization
Broyden mixing:
rms(total) = 0.36097E-01 rms(broyden)= 0.34484E-01
rms(prec ) = 0.38786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9917
2.5829 2.0871 1.6368 1.6368 1.0508 1.0508 0.6511 0.6511 0.8638 0.8057
0.8057 0.6516 0.4388 0.3950 0.3128 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22332.69387442
-Hartree energ DENC = -37022.77819763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93634499
PAW double counting = 34688.09040193 -34018.55574671
entropy T*S EENTRO = -0.04145325
eigenvalues EBANDS = -2594.78218199
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.55508404 eV
energy without entropy = -443.51363078 energy(sigma->0) = -443.54126628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.4256891E-02 (-0.1688251E-03)
number of electron 325.9999691 magnetization
augmentation part 9.1432265 magnetization
Broyden mixing:
rms(total) = 0.96233E-02 rms(broyden)= 0.93527E-02
rms(prec ) = 0.10750E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0247
2.8022 2.4821 1.7931 1.3529 1.3529 1.0370 0.8555 0.8555 0.6506 0.6506
0.7701 0.7701 0.6591 0.4335 0.3945 0.3129 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22332.69387442
-Hartree energ DENC = -37022.48024926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94063229
PAW double counting = 34685.87908022 -34016.34386653
entropy T*S EENTRO = -0.03505293
eigenvalues EBANDS = -2595.09563334
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.55934093 eV
energy without entropy = -443.52428799 energy(sigma->0) = -443.54765661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.2057704E-02 (-0.4769940E-04)
number of electron 325.9999691 magnetization
augmentation part 9.1451652 magnetization
Broyden mixing:
rms(total) = 0.77672E-02 rms(broyden)= 0.77534E-02
rms(prec ) = 0.85473E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0477
3.0161 2.5686 1.8805 1.3400 1.3400 0.9441 0.9441 1.0414 0.6494 0.6494
0.8018 0.8018 0.8114 0.6822 0.4338 0.3944 0.3129 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22332.69387442
-Hartree energ DENC = -37022.44620950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94508301
PAW double counting = 34690.41945187 -34020.88661361
entropy T*S EENTRO = -0.03485879
eigenvalues EBANDS = -2595.13400023
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.56139863 eV
energy without entropy = -443.52653984 energy(sigma->0) = -443.54977903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1405240E-02 (-0.4387800E-04)
number of electron 325.9999691 magnetization
augmentation part 9.1487994 magnetization
Broyden mixing:
rms(total) = 0.57274E-02 rms(broyden)= 0.55571E-02
rms(prec ) = 0.63445E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0916
3.7088 2.5277 2.2816 1.3359 1.3359 0.9148 0.9148 0.9867 0.9867 0.9239
0.9239 0.6502 0.6502 0.6267 0.5852 0.2466 0.3129 0.3944 0.4335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22332.69387442
-Hartree energ DENC = -37022.40592454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94611134
PAW double counting = 34684.89558979 -34015.36301633
entropy T*S EENTRO = -0.03628970
eigenvalues EBANDS = -2595.17502306
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.56280387 eV
energy without entropy = -443.52651417 energy(sigma->0) = -443.55070730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1043282E-02 (-0.1352709E-04)
number of electron 325.9999691 magnetization
augmentation part 9.1479797 magnetization
Broyden mixing:
rms(total) = 0.42102E-02 rms(broyden)= 0.42046E-02
rms(prec ) = 0.46301E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1161
3.8404 2.5203 2.2209 1.4861 1.4861 1.3326 0.8899 0.8899 0.6495 0.6495
0.8673 0.8673 0.9363 0.9363 0.6810 0.6810 0.2466 0.3129 0.3944 0.4337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22332.69387442
-Hartree energ DENC = -37022.43711769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94875604
PAW double counting = 34685.86591405 -34016.33612979
entropy T*S EENTRO = -0.03614497
eigenvalues EBANDS = -2595.14487341
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.56384715 eV
energy without entropy = -443.52770218 energy(sigma->0) = -443.55179883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.4344915E-03 (-0.4387127E-05)
number of electron 325.9999691 magnetization
augmentation part 9.1499541 magnetization
Broyden mixing:
rms(total) = 0.82701E-02 rms(broyden)= 0.82457E-02
rms(prec ) = 0.89567E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2149
5.3903 2.5153 2.5153 1.6048 1.6048 1.5809 0.9332 0.9332 0.6497 0.6497
0.8343 0.8343 0.9365 0.9365 0.8577 0.6746 0.6746 0.2466 0.3129 0.3944
0.4336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22332.69387442
-Hartree energ DENC = -37022.43063627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94683718
PAW double counting = 34684.26126516 -34014.73101864
entropy T*S EENTRO = -0.03720500
eigenvalues EBANDS = -2595.14927269
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.56428164 eV
energy without entropy = -443.52707664 energy(sigma->0) = -443.55187998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.3799048E-03 (-0.1271160E-04)
number of electron 325.9999691 magnetization
augmentation part 9.1476883 magnetization
Broyden mixing:
rms(total) = 0.21293E-02 rms(broyden)= 0.19288E-02
rms(prec ) = 0.21672E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2065
5.6850 2.5882 2.5882 1.6537 1.6537 1.4725 0.9226 0.9226 0.6497 0.6497
0.8766 0.8766 0.8586 0.8586 0.8193 0.8193 0.7087 0.2466 0.3129 0.4335
0.3944 0.5511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22332.69387442
-Hartree energ DENC = -37022.44313382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94645765
PAW double counting = 34686.28952348 -34016.76078587
entropy T*S EENTRO = -0.03594078
eigenvalues EBANDS = -2595.13653083
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.56466155 eV
energy without entropy = -443.52872077 energy(sigma->0) = -443.55268129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.1217847E-03 (-0.1458609E-05)
number of electron 325.9999691 magnetization
augmentation part 9.1478661 magnetization
Broyden mixing:
rms(total) = 0.20025E-02 rms(broyden)= 0.19996E-02
rms(prec ) = 0.22279E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2112
5.8368 2.6061 2.6061 1.6231 1.6231 1.2889 1.0465 1.0465 0.9325 0.9325
0.6497 0.6497 0.8460 0.8460 0.9922 0.9138 0.7158 0.6574 0.6574 0.2466
0.3129 0.3944 0.4336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22332.69387442
-Hartree energ DENC = -37022.44529768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94660862
PAW double counting = 34686.65649487 -34017.12764224
entropy T*S EENTRO = -0.03606539
eigenvalues EBANDS = -2595.13463014
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.56478333 eV
energy without entropy = -443.52871794 energy(sigma->0) = -443.55276154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.4282306E-04 (-0.1002433E-05)
number of electron 325.9999691 magnetization
augmentation part 9.1485919 magnetization
Broyden mixing:
rms(total) = 0.36054E-02 rms(broyden)= 0.35987E-02
rms(prec ) = 0.39930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2553
6.3036 2.5860 2.5860 1.7494 1.7494 1.4030 1.4030 1.1401 1.1401 0.9294
0.9294 1.0130 0.6497 0.6497 0.8482 0.8482 0.7562 0.7562 0.6496 0.6496
0.2466 0.4336 0.3944 0.3129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22332.69387442
-Hartree energ DENC = -37022.44179805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94650602
PAW double counting = 34686.42595091 -34016.89671347
entropy T*S EENTRO = -0.03642089
eigenvalues EBANDS = -2595.13809931
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.56482616 eV
energy without entropy = -443.52840527 energy(sigma->0) = -443.55268586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.5324242E-04 (-0.9177644E-06)
number of electron 325.9999691 magnetization
augmentation part 9.1469491 magnetization
Broyden mixing:
rms(total) = 0.10190E-02 rms(broyden)= 0.92745E-03
rms(prec ) = 0.97823E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2896
6.6741 2.9249 2.3684 2.3684 1.6170 1.6170 1.2318 1.2318 0.9259 0.9259
1.1119 1.0432 1.0432 0.6497 0.6497 0.8573 0.8573 0.7136 0.7136 0.6645
0.6645 0.2466 0.3129 0.3944 0.4336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22332.69387442
-Hartree energ DENC = -37022.39902281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94585882
PAW double counting = 34686.50289862 -34016.97349526
entropy T*S EENTRO = -0.03565778
eigenvalues EBANDS = -2595.18120961
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.56487940 eV
energy without entropy = -443.52922162 energy(sigma->0) = -443.55299347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.4955731E-04 (-0.4764727E-06)
number of electron 325.9999691 magnetization
augmentation part 9.1466530 magnetization
Broyden mixing:
rms(total) = 0.12706E-02 rms(broyden)= 0.12637E-02
rms(prec ) = 0.13824E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3085
7.0200 2.9194 2.4074 2.4074 1.6897 1.6897 1.3349 1.3349 1.3766 0.9236
0.9236 0.6497 0.6497 0.9611 0.9611 0.8490 0.8490 0.8023 0.8023 0.7622
0.6600 0.6600 0.2466 0.3129 0.4336 0.3944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22332.69387442
-Hartree energ DENC = -37022.37769240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94544124
PAW double counting = 34686.02952426 -34016.49977630
entropy T*S EENTRO = -0.03559630
eigenvalues EBANDS = -2595.20257807
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.56492896 eV
energy without entropy = -443.52933265 energy(sigma->0) = -443.55306352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1494457E-04 (-0.1369836E-06)
number of electron 325.9999691 magnetization
augmentation part 9.1467811 magnetization
Broyden mixing:
rms(total) = 0.98598E-03 rms(broyden)= 0.98577E-03
rms(prec ) = 0.10668E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3152
7.0967 3.2273 2.4401 2.0011 1.7873 1.6252 1.6252 1.3844 1.3844 0.9223
0.9223 1.0400 1.0400 0.6497 0.6497 0.8694 0.8694 0.9195 0.9195 0.7153
0.7153 0.6595 0.6595 0.2466 0.3129 0.3944 0.4336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22332.69387442
-Hartree energ DENC = -37022.37769185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94542398
PAW double counting = 34685.96933672 -34016.43962496
entropy T*S EENTRO = -0.03561314
eigenvalues EBANDS = -2595.20252327
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.56494390 eV
energy without entropy = -443.52933076 energy(sigma->0) = -443.55307285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1118212E-04 (-0.1279565E-06)
number of electron 325.9999691 magnetization
augmentation part 9.1469789 magnetization
Broyden mixing:
rms(total) = 0.36055E-03 rms(broyden)= 0.35261E-03
rms(prec ) = 0.38669E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3235
7.1897 3.2982 2.2525 2.2525 1.9072 1.9072 1.3889 1.3889 1.2751 1.2751
0.9222 0.9222 1.0296 1.0296 0.6497 0.6497 0.8527 0.8527 0.9203 0.9203
0.7326 0.7326 0.6605 0.6605 0.2466 0.3129 0.3944 0.4336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22332.69387442
-Hartree energ DENC = -37022.37927589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94545734
PAW double counting = 34685.90036130 -34016.37065236
entropy T*S EENTRO = -0.03573515
eigenvalues EBANDS = -2595.20085895
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.56495508 eV
energy without entropy = -443.52921993 energy(sigma->0) = -443.55304337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.4115172E-05 (-0.4689844E-07)
number of electron 325.9999691 magnetization
augmentation part 9.1469789 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22332.69387442
-Hartree energ DENC = -37022.37772575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94530798
PAW double counting = 34685.77198623 -34016.24220385
entropy T*S EENTRO = -0.03583718
eigenvalues EBANDS = -2595.20223524
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.56495920 eV
energy without entropy = -443.52912201 energy(sigma->0) = -443.55301347
--------------------------------------------------------------------------------------------------------
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 -89.8686 2 -89.8982 3 -89.8675 4 -89.8670 5 -89.9917
6 -89.9960 7 -89.7190 8 -90.2089 9 -89.7316 10 -90.2009
11 -90.3448 12 -89.8404 13 -89.8747 14 -89.8477 15 -89.9211
16 -89.9886 17 -90.0174 18 -89.8547 19 -90.1970 20 -89.8665
21 -90.2063 22 -89.8675 23 -89.9046 24 -89.8697 25 -89.8623
26 -90.0854 27 -90.0006 28 -89.7064 29 -90.2101 30 -89.7229
31 -90.2036 32 -89.8417 33 -89.8767 34 -89.8454 35 -89.9166
36 -89.9734 37 -90.1037 38 -89.8777 39 -90.1968 40 -89.8787
41 -90.2067 42 -90.2285 43 -76.5431 44 -76.7908 45 -76.9826
46 -76.9869 47 -76.7154 48 -76.1882 49 -76.9866 50 -76.9847
51 -76.4421 52 -76.7701 53 -76.9806 54 -76.9857 55 -76.7425
56 -76.5279 57 -76.9872 58 -76.9808 59 -39.9861 60 -40.2877
61 -40.3204 62 -39.8989 63 -40.0555 64 -40.3174 65 -40.2915
66 -40.2262 67 -39.9102 68 -40.2945 69 -40.3166 70 -39.8860
71 -40.3197 72 -40.2871 73 -37.2606 74 -67.9289 75 -80.5253
76 -80.1455 77 -80.2794 78 -80.7301 79 -78.5169 80 -78.3420
E-fermi : -0.9216 XC(G=0): -5.5530 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0261 2.00000
2 -24.8388 2.00000
3 -24.2839 2.00000
4 -24.1139 2.00000
5 -21.9448 2.00000
6 -21.7261 2.00000
7 -21.6829 2.00000
8 -21.5682 2.00000
9 -21.1957 2.00000
10 -21.1951 2.00000
11 -21.1920 2.00000
12 -21.1890 2.00000
13 -21.0033 2.00000
14 -20.9496 2.00000
15 -20.7561 2.00000
16 -20.7002 2.00000
17 -20.6950 2.00000
18 -20.5861 2.00000
19 -20.4969 2.00000
20 -20.4650 2.00000
21 -20.4075 2.00000
22 -20.2582 2.00000
23 -15.8412 2.00000
24 -12.3831 2.00000
25 -11.6987 2.00000
26 -11.3833 2.00000
27 -11.3068 2.00000
28 -10.9474 2.00000
29 -10.9303 2.00000
30 -10.7504 2.00000
31 -10.6060 2.00000
32 -10.4385 2.00000
33 -10.4298 2.00000
34 -10.3142 2.00000
35 -10.3077 2.00000
36 -10.1889 2.00000
37 -10.1833 2.00000
38 -10.0835 2.00000
39 -10.0512 2.00000
40 -10.0390 2.00000
41 -9.7034 2.00000
42 -9.6758 2.00000
43 -9.6354 2.00000
44 -9.6210 2.00000
45 -9.4988 2.00000
46 -9.3185 2.00000
47 -9.2387 2.00000
48 -9.1741 2.00000
49 -9.0886 2.00000
50 -8.8640 2.00000
51 -8.8404 2.00000
52 -8.7008 2.00000
53 -8.6790 2.00000
54 -8.4665 2.00000
55 -8.3090 2.00000
56 -8.1171 2.00000
57 -7.9799 2.00000
58 -7.9056 2.00000
59 -7.8113 2.00000
60 -7.7883 2.00000
61 -7.6686 2.00000
62 -7.6454 2.00000
63 -7.5761 2.00000
64 -7.4893 2.00000
65 -7.1437 2.00000
66 -7.0521 2.00000
67 -6.9936 2.00000
68 -6.9629 2.00000
69 -6.9023 2.00000
70 -6.8665 2.00000
71 -6.8057 2.00000
72 -6.7393 2.00000
73 -6.7262 2.00000
74 -6.6527 2.00000
75 -6.6176 2.00000
76 -6.5225 2.00000
77 -6.4935 2.00000
78 -6.3267 2.00000
79 -6.2604 2.00000
80 -6.2307 2.00000
81 -5.9205 2.00000
82 -5.8321 2.00000
83 -5.7330 2.00000
84 -5.7230 2.00000
85 -5.6565 2.00000
86 -5.6022 2.00000
87 -5.5854 2.00000
88 -5.4955 2.00000
89 -5.4781 2.00000
90 -5.3898 2.00000
91 -5.2859 2.00000
92 -5.2264 2.00000
93 -5.0949 2.00000
94 -5.0593 2.00000
95 -5.0236 2.00000
96 -5.0101 2.00000
97 -5.0086 2.00000
98 -4.8672 2.00000
99 -4.8253 2.00000
100 -4.7489 2.00000
101 -4.7392 2.00000
102 -4.6920 2.00000
103 -4.6734 2.00000
104 -4.6520 2.00000
105 -4.6367 2.00000
106 -4.5932 2.00000
107 -4.5597 2.00000
108 -4.4999 2.00000
109 -4.4719 2.00000
110 -4.4456 2.00000
111 -4.4097 2.00000
112 -4.4022 2.00000
113 -4.3589 2.00000
114 -4.3240 2.00000
115 -4.2550 2.00000
116 -4.1989 2.00000
117 -4.1597 2.00000
118 -4.1282 2.00000
119 -4.1213 2.00000
120 -4.0974 2.00000
121 -4.0396 2.00000
122 -3.9662 2.00000
123 -3.9293 2.00000
124 -3.7460 2.00000
125 -3.7352 2.00000
126 -3.7061 2.00000
127 -3.6828 2.00000
128 -3.5880 2.00000
129 -3.5260 2.00000
130 -3.4905 2.00000
131 -3.4695 2.00000
132 -3.4448 2.00000
133 -3.3749 2.00000
134 -3.2145 2.00000
135 -3.1642 2.00000
136 -2.6714 2.00000
137 -2.6456 2.00000
138 -2.6266 2.00000
139 -2.5637 2.00000
140 -2.5125 2.00000
141 -2.4710 2.00000
142 -2.3513 2.00000
143 -2.3356 2.00000
144 -2.3244 2.00000
145 -2.3140 2.00000
146 -2.3024 2.00000
147 -2.2573 2.00000
148 -2.2510 2.00000
149 -2.2474 2.00000
150 -2.1719 2.00000
151 -2.1042 2.00000
152 -2.0616 2.00000
153 -1.9825 2.00000
154 -1.9671 2.00000
155 -1.8214 2.00000
156 -1.7529 2.00000
157 -1.6654 2.00000
158 -1.6160 2.00001
159 -1.4622 2.00089
160 -1.2242 2.05411
161 -1.0827 1.98292
162 -0.9890 1.53645
163 -0.8856 0.70054
164 -0.6741 -0.07087
165 0.2846 -0.00000
166 0.6100 -0.00000
167 0.6182 -0.00000
168 0.6857 -0.00000
169 0.6889 -0.00000
170 0.6940 -0.00000
171 0.8625 -0.00000
172 0.8909 -0.00000
173 0.9410 -0.00000
174 0.9739 -0.00000
175 1.0442 -0.00000
176 1.1903 -0.00000
177 1.2082 -0.00000
178 1.3515 -0.00000
179 1.5319 -0.00000
180 1.5752 -0.00000
181 1.6757 -0.00000
182 1.6853 -0.00000
183 2.0539 -0.00000
184 2.0631 -0.00000
185 2.1238 -0.00000
186 2.1963 -0.00000
187 2.2371 -0.00000
188 2.2599 -0.00000
189 2.3816 -0.00000
190 2.4194 -0.00000
191 2.4481 -0.00000
192 2.4674 -0.00000
193 2.5068 -0.00000
194 2.5340 -0.00000
195 2.5400 -0.00000
196 2.7868 -0.00000
197 2.7932 -0.00000
198 2.8711 -0.00000
199 2.9673 -0.00000
200 3.1472 -0.00000
201 3.1629 -0.00000
202 3.1691 -0.00000
203 3.1768 -0.00000
204 3.1898 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0249 2.00000
2 -24.8388 2.00000
3 -24.2834 2.00000
4 -24.1133 2.00000
5 -21.9445 2.00000
6 -21.5691 2.00000
7 -21.5673 2.00000
8 -21.5361 2.00000
9 -21.5343 2.00000
10 -21.4024 2.00000
11 -21.3854 2.00000
12 -20.8766 2.00000
13 -20.8747 2.00000
14 -20.8364 2.00000
15 -20.8342 2.00000
16 -20.6979 2.00000
17 -20.5970 2.00000
18 -20.5813 2.00000
19 -20.5639 2.00000
20 -20.4787 2.00000
21 -20.4640 2.00000
22 -20.2602 2.00000
23 -15.8405 2.00000
24 -11.8540 2.00000
25 -11.8490 2.00000
26 -11.2209 2.00000
27 -11.2091 2.00000
28 -10.9846 2.00000
29 -10.9612 2.00000
30 -10.8447 2.00000
31 -10.8387 2.00000
32 -10.7167 2.00000
33 -10.6420 2.00000
34 -10.5494 2.00000
35 -10.5234 2.00000
36 -10.3397 2.00000
37 -10.3130 2.00000
38 -10.3027 2.00000
39 -10.2547 2.00000
40 -9.7227 2.00000
41 -9.7032 2.00000
42 -9.6497 2.00000
43 -9.5897 2.00000
44 -9.5641 2.00000
45 -9.4319 2.00000
46 -9.4085 2.00000
47 -9.4066 2.00000
48 -9.3101 2.00000
49 -9.2658 2.00000
50 -8.6894 2.00000
51 -8.6708 2.00000
52 -8.6200 2.00000
53 -8.4753 2.00000
54 -8.4640 2.00000
55 -8.3753 2.00000
56 -8.2664 2.00000
57 -8.0401 2.00000
58 -7.8110 2.00000
59 -7.7503 2.00000
60 -7.5561 2.00000
61 -7.5502 2.00000
62 -7.4740 2.00000
63 -7.4284 2.00000
64 -7.3283 2.00000
65 -7.2534 2.00000
66 -6.9233 2.00000
67 -6.8975 2.00000
68 -6.8518 2.00000
69 -6.6987 2.00000
70 -6.6734 2.00000
71 -6.6380 2.00000
72 -6.5635 2.00000
73 -6.5287 2.00000
74 -6.4612 2.00000
75 -6.3571 2.00000
76 -6.0687 2.00000
77 -6.0255 2.00000
78 -5.9618 2.00000
79 -5.9169 2.00000
80 -5.8590 2.00000
81 -5.7883 2.00000
82 -5.7675 2.00000
83 -5.6111 2.00000
84 -5.5252 2.00000
85 -5.5117 2.00000
86 -5.4817 2.00000
87 -5.4693 2.00000
88 -5.4331 2.00000
89 -5.3924 2.00000
90 -5.3828 2.00000
91 -5.3372 2.00000
92 -5.3093 2.00000
93 -5.2404 2.00000
94 -5.1918 2.00000
95 -5.1372 2.00000
96 -5.0198 2.00000
97 -5.0096 2.00000
98 -4.9842 2.00000
99 -4.9328 2.00000
100 -4.9216 2.00000
101 -4.8693 2.00000
102 -4.8379 2.00000
103 -4.8266 2.00000
104 -4.6827 2.00000
105 -4.6609 2.00000
106 -4.6131 2.00000
107 -4.5803 2.00000
108 -4.5585 2.00000
109 -4.5152 2.00000
110 -4.4960 2.00000
111 -4.4773 2.00000
112 -4.3890 2.00000
113 -4.3579 2.00000
114 -4.3356 2.00000
115 -4.2844 2.00000
116 -4.2338 2.00000
117 -4.2214 2.00000
118 -4.1890 2.00000
119 -4.1563 2.00000
120 -4.1272 2.00000
121 -4.0373 2.00000
122 -4.0278 2.00000
123 -3.9777 2.00000
124 -3.9027 2.00000
125 -3.8953 2.00000
126 -3.8367 2.00000
127 -3.8065 2.00000
128 -3.7330 2.00000
129 -3.6797 2.00000
130 -3.6237 2.00000
131 -3.4313 2.00000
132 -3.3988 2.00000
133 -3.3590 2.00000
134 -3.3334 2.00000
135 -3.2673 2.00000
136 -3.2553 2.00000
137 -3.1073 2.00000
138 -3.0995 2.00000
139 -3.0853 2.00000
140 -3.0198 2.00000
141 -2.9058 2.00000
142 -2.8558 2.00000
143 -2.6844 2.00000
144 -2.6521 2.00000
145 -2.6244 2.00000
146 -2.5084 2.00000
147 -2.3487 2.00000
148 -2.3456 2.00000
149 -2.3063 2.00000
150 -2.2336 2.00000
151 -2.2261 2.00000
152 -2.1738 2.00000
153 -2.1472 2.00000
154 -2.0562 2.00000
155 -2.0540 2.00000
156 -1.9345 2.00000
157 -1.9123 2.00000
158 -1.8627 2.00000
159 -1.8467 2.00000
160 -1.7124 2.00000
161 -1.6984 2.00000
162 -1.6133 2.00001
163 -1.0897 1.99941
164 -0.8843 0.69062
165 0.3595 -0.00000
166 0.3651 -0.00000
167 0.8224 -0.00000
168 0.8249 -0.00000
169 1.5359 -0.00000
170 1.5569 -0.00000
171 1.5997 -0.00000
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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
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Alpha Z 144.55666 144.55666 144.55666
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Hartree 32673.97516-27380.24738 31728.61992 62.64923 -63.89311 -51.79738
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Total -3.0792874 -22.4685505 -20.8339646 0.4795326 -0.7429136 -1.4273381
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VOLUME and BASIS-vectors are now :
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0.258E+02 0.620E+03 0.502E+02 -.494E+02 -.641E+03 -.563E+02 0.236E+02 0.210E+02 0.617E+01 0.223E-05 0.848E-03 -.300E-04
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0.260E+02 0.622E+03 0.506E+02 -.498E+02 -.643E+03 -.570E+02 0.238E+02 0.210E+02 0.646E+01 0.164E-06 -.113E-03 -.855E-04
0.260E+02 0.618E+03 -.504E+02 -.496E+02 -.639E+03 0.564E+02 0.236E+02 0.208E+02 -.598E+01 0.103E-04 0.537E-03 0.527E-03
0.405E+02 -.861E+02 0.310E+02 -.456E+02 0.871E+02 -.355E+02 0.512E+01 -.932E+00 0.449E+01 0.172E-04 -.139E-03 -.326E-04
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0.411E+02 -.851E+02 -.290E+02 -.461E+02 0.862E+02 0.334E+02 0.505E+01 -.104E+01 -.444E+01 0.202E-04 -.127E-03 -.735E-04
0.401E+02 -.123E+03 -.241E+01 -.450E+02 0.129E+03 0.521E+00 0.486E+01 -.593E+01 0.225E+01 0.401E-04 -.819E-04 -.183E-04
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0.377E+02 -.828E+02 0.288E+02 -.429E+02 0.837E+02 -.331E+02 0.515E+01 -.973E+00 0.434E+01 0.118E-04 -.104E-03 -.407E-04
-.412E+02 0.109E+03 -.310E+02 0.465E+02 -.110E+03 0.356E+02 -.527E+01 0.824E+00 -.468E+01 0.912E-05 0.116E-03 0.397E-04
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.110E+03 -.359E+02 -.529E+01 0.862E+00 0.470E+01 0.851E-05 -.263E-05 -.676E-04
0.341E+02 -.845E+02 -.331E+02 -.391E+02 0.854E+02 0.375E+02 0.498E+01 -.936E+00 -.441E+01 -.272E-04 -.132E-03 -.748E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.861E+00 -.470E+01 0.175E-04 -.202E-04 -.280E-04
-.412E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.832E+00 0.466E+01 0.363E-05 0.104E-03 0.608E-04
0.188E+02 -.125E+03 -.219E+02 -.191E+02 0.129E+03 0.220E+02 0.310E+00 -.491E+01 -.186E+00 0.103E-03 -.125E-02 -.357E-04
0.198E+02 -.468E+03 -.264E+02 -.204E+02 0.472E+03 0.267E+02 0.156E+00 -.378E+01 -.381E-01 0.266E-03 -.116E-02 -.271E-04
-.212E+03 -.748E+03 -.631E+02 0.253E+03 0.761E+03 0.571E+02 -.413E+02 -.134E+02 0.602E+01 -.556E-03 -.512E-03 -.458E-03
-.164E+02 -.756E+03 0.338E+03 0.201E+02 0.775E+03 -.379E+03 -.348E+01 -.189E+02 0.419E+02 0.245E-03 -.824E-03 0.141E-02
0.490E+02 -.778E+03 -.333E+03 -.595E+02 0.795E+03 0.376E+03 0.105E+02 -.169E+02 -.432E+02 -.167E-03 -.906E-03 -.144E-02
0.209E+03 -.736E+03 0.376E+02 -.249E+03 0.748E+03 -.296E+02 0.395E+02 -.118E+02 -.803E+01 0.559E-03 -.495E-03 0.991E-03
0.115E+03 -.811E+03 -.154E+03 -.118E+03 0.821E+03 0.158E+03 0.344E+01 -.108E+02 -.422E+01 -.305E-03 -.678E-03 0.106E-02
-.177E+03 -.767E+03 0.239E+03 0.182E+03 0.769E+03 -.246E+03 -.523E+01 -.887E-01 0.624E+01 0.173E-02 -.296E-02 -.134E-02
-----------------------------------------------------------------------------------------------
-.864E+02 0.119E+02 0.178E+02 -.171E-12 0.000E+00 0.341E-12 0.863E+02 -.119E+02 -.178E+02 0.220E-02 -.996E-02 -.208E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50043 7.77610 0.68307 -0.000058 -0.002053 -0.009061
6.50354 9.75379 4.81828 0.003538 -0.008627 0.007981
0.75210 7.77437 2.09221 0.000951 -0.002828 0.010516
0.75482 9.70278 3.44528 -0.004086 -0.000295 -0.004110
6.55775 13.70496 4.72240 0.007954 0.197584 0.164202
0.79129 13.60656 3.33074 0.005993 0.020078 -0.057989
6.50201 11.60651 0.71001 -0.006526 -0.012151 0.011799
6.47262 5.80428 4.79159 0.004401 0.009678 0.000634
0.75927 11.60621 2.08980 0.001323 -0.006094 0.004058
0.72488 5.78717 3.40291 0.002208 0.005290 -0.001099
2.63856 16.65443 5.70026 -0.109737 0.287497 -0.853326
6.50124 7.79056 6.11628 0.005210 -0.000465 -0.006492
6.50713 9.71355 10.17610 -0.004008 0.005096 0.005226
0.75341 7.80136 7.51803 0.006761 -0.007573 0.012932
0.76175 9.77993 8.80296 -0.003357 -0.032431 -0.006716
6.51723 13.59570 10.29422 -0.186193 0.012774 0.071371
0.75542 13.65416 8.93764 0.047265 1.486241 -0.669803
6.51509 11.75192 6.09053 -0.013919 -0.008703 0.003414
6.47257 5.78529 10.21735 0.004652 0.004636 -0.005971
0.76186 11.76774 7.50315 -0.020570 -0.135526 -0.047611
0.72560 5.80805 8.83147 0.004335 0.006828 -0.002634
2.66771 7.77563 0.68383 0.000326 -0.002393 -0.009527
2.67436 9.74370 4.81302 -0.009986 -0.006635 0.006742
4.58449 7.77608 2.09056 -0.000649 -0.004083 0.011837
4.59091 9.70522 3.44296 0.000500 0.001165 0.002907
2.70946 13.64892 4.69707 0.021173 0.352008 0.184702
4.64141 13.63848 3.34901 0.010125 -0.014779 -0.112221
2.68430 11.60333 0.72032 0.009635 0.000331 0.010314
2.64118 5.79954 4.79084 0.002371 0.007055 -0.003038
4.59973 11.62523 2.11227 0.004102 -0.042369 -0.019470
4.55696 5.78822 3.40155 0.003765 0.009114 0.002932
2.66791 7.78444 6.11600 0.003274 -0.002893 -0.007682
2.67696 9.71394 10.17936 -0.000037 0.005067 0.009092
4.58454 7.79481 7.51492 0.005160 -0.001415 0.013357
4.59203 9.76760 8.80336 -0.001209 -0.000288 -0.010996
2.67708 13.59106 10.30865 0.056817 0.020351 0.015903
4.58364 13.67127 8.91410 -0.021754 0.096643 -0.005396
2.68066 11.73004 6.09798 0.006161 0.013640 0.016093
2.64062 5.78501 10.21828 0.004314 0.004771 -0.005188
4.59878 11.75118 7.50095 -0.001994 0.013895 0.017192
4.55639 5.80455 8.83146 0.004141 0.004605 0.000251
4.59551 16.71445 8.02120 0.259529 -0.110984 0.298260
2.69689 14.99944 5.65277 0.381995 0.284429 -0.188485
0.85861 14.93001 2.29327 -0.014885 -0.036883 0.019177
2.55727 4.50239 5.86537 0.003072 -0.002559 0.008001
0.64018 4.47935 2.34123 0.000063 -0.006079 -0.011563
2.76946 14.91323 0.50071 -0.010086 -0.052276 -0.005096
0.90289 15.14085 8.15642 0.110276 -0.760650 0.347506
2.55648 4.47945 0.44528 -0.000295 -0.003739 0.008212
0.64227 4.52078 7.74514 -0.000913 -0.007352 -0.008516
6.52003 15.05954 5.67785 0.017906 -0.094229 -0.104764
4.71265 14.92806 2.27134 -0.047964 -0.031263 0.088588
6.38834 4.50946 5.86869 0.002081 -0.003098 0.008365
4.47386 4.48045 2.33964 0.000429 -0.001139 -0.008940
6.60594 14.92667 0.47819 0.031394 -0.039156 -0.009909
4.54334 15.06318 8.05014 -0.000670 0.178312 -0.066616
6.38942 4.48005 0.44472 -0.000618 -0.002783 0.009705
4.47269 4.51612 7.74685 0.000186 -0.008651 -0.009624
0.09311 15.03076 1.64167 0.001849 0.005634 0.002413
7.14872 4.42560 6.52109 0.000911 -0.006815 -0.002626
1.39861 4.38953 1.68923 0.000934 -0.006093 0.001231
2.00594 15.03034 1.15346 0.011017 0.016390 -0.013311
0.27512 15.84966 7.88844 -0.059826 -0.517822 0.361726
7.14703 4.39227 1.09822 0.002272 -0.007697 -0.002996
1.40363 4.43155 7.09482 0.001708 -0.008277 0.000381
7.23474 15.73390 5.67469 -0.045934 -0.043339 -0.088253
3.93294 15.03543 1.63481 0.018303 0.008712 0.028851
3.31658 4.41808 6.51855 0.003109 -0.006459 -0.002532
5.23168 4.39138 1.68659 0.000396 -0.005553 0.003744
5.84284 15.02969 1.13716 -0.003364 0.020737 -0.015926
3.31517 4.39057 1.09712 0.001427 -0.006300 -0.000549
5.23364 4.43025 7.09543 0.002092 -0.009098 0.001254
3.48145 18.49741 6.94810 0.029094 -1.261071 -0.039869
3.55946 17.38323 6.89593 -0.464269 -0.362669 0.288606
6.15788 17.07808 7.81887 -0.130735 -0.080324 0.003796
2.77680 17.24212 4.18275 0.248238 -0.596050 0.991032
4.26113 17.23934 9.49337 0.064879 -0.037922 0.057997
1.07958 16.92296 5.97498 -0.808751 0.130840 0.057545
3.28516 20.04914 7.19751 0.444298 -0.366741 -0.572890
4.35536 19.28811 5.80237 0.108480 1.565276 -0.179052
-----------------------------------------------------------------------------------
total drift: -0.023502 -0.018674 0.021026
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.5649591979 eV
energy without entropy= -443.5291220150 energy(sigma->0) = -443.55301347
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.725 0.925 0.057 1.706
2 0.724 0.926 0.061 1.710
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.704 0.922 0.163 1.789
6 0.710 0.928 0.152 1.789
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.149 1.770
9 0.726 0.939 0.059 1.724
10 0.706 0.917 0.149 1.772
11 0.626 0.935 0.460 2.022
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.706
15 0.724 0.922 0.060 1.706
16 0.711 0.926 0.153 1.791
17 0.704 0.904 0.155 1.764
18 0.726 0.919 0.055 1.700
19 0.706 0.917 0.149 1.773
20 0.726 0.920 0.056 1.702
21 0.706 0.915 0.149 1.770
22 0.725 0.925 0.057 1.706
23 0.723 0.927 0.061 1.711
24 0.725 0.925 0.057 1.706
25 0.723 0.933 0.062 1.718
26 0.704 0.916 0.166 1.787
27 0.710 0.923 0.151 1.785
28 0.726 0.940 0.059 1.726
29 0.706 0.915 0.149 1.770
30 0.726 0.937 0.059 1.722
31 0.706 0.916 0.149 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.716
34 0.725 0.925 0.057 1.708
35 0.723 0.924 0.061 1.708
36 0.711 0.924 0.153 1.788
37 0.704 0.913 0.172 1.789
38 0.725 0.921 0.056 1.702
39 0.706 0.917 0.149 1.773
40 0.725 0.919 0.055 1.699
41 0.706 0.915 0.149 1.771
42 0.628 0.950 0.479 2.057
43 1.237 2.960 0.005 4.202
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.935 0.009 4.192
48 1.236 2.938 0.008 4.183
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.940 0.010 4.193
52 1.247 2.936 0.009 4.191
53 1.247 2.932 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.248 2.933 0.009 4.190
56 1.235 2.971 0.005 4.211
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.143 0.006 0.000 0.149
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 0.151
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.121 0.004 0.000 0.125
74 0.967 2.240 0.007 3.214
75 1.472 3.752 0.005 5.229
76 1.475 3.735 0.005 5.215
77 1.474 3.751 0.006 5.230
78 1.471 3.765 0.005 5.241
79 1.497 3.568 0.001 5.066
80 1.500 3.570 0.001 5.072
--------------------------------------------------
tot 61.79 110.30 4.97 177.07
total amount of memory used by VASP MPI-rank0 810233. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9218. 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): 868.584
User time (sec): 866.528
System time (sec): 2.056
Elapsed time (sec): 868.639
Maximum memory used (kb): 1583464.
Average memory used (kb): N/A
Minor page faults: 191880
Major page faults: 0
Voluntary context switches: 8975