iterations/neb0_image03_iter11_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 10:25:23
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 2.37
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 1.70 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 2.37 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 0.752- 63 0.97 17 1.70
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 0.97
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 1.11
74 0.464 0.686 0.637- 73 1.11 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 0.140 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)
0.848280300 0.307039530 0.063022400
0.848686490 0.385126270 0.444607550
0.098150220 0.306970630 0.193059960
0.098500610 0.383113960 0.317905960
0.855780630 0.541144220 0.435769320
0.103261340 0.537254940 0.307322710
0.848475700 0.458283720 0.065515080
0.844653650 0.229183700 0.442144250
0.099082790 0.458269570 0.192837130
0.094597150 0.228507370 0.313995690
0.344031710 0.657686980 0.525955890
0.848390370 0.307610710 0.564373820
0.849148690 0.383542160 0.938995870
0.098324120 0.308038890 0.693731940
0.099406860 0.386160820 0.812281870
0.850411400 0.536822380 0.949917530
0.098528430 0.539075370 0.824828770
0.850187860 0.464020960 0.561988890
0.844647880 0.228433260 0.942799070
0.099413620 0.464635900 0.692344270
0.094694340 0.229333560 0.814911670
0.348129290 0.307021360 0.063093060
0.348993100 0.384727230 0.444118460
0.598259110 0.307040090 0.192910230
0.599096490 0.383212000 0.317694700
0.353565860 0.538944430 0.433423930
0.605696460 0.538510220 0.309009830
0.350306150 0.458160230 0.066470470
0.344666200 0.228995520 0.442072810
0.600249010 0.459021810 0.194924510
0.594666640 0.228550710 0.313873850
0.348153790 0.307368320 0.564347100
0.349337450 0.383557830 0.939299350
0.598269010 0.307778990 0.693440770
0.599240350 0.385675130 0.812316510
0.349369780 0.536637170 0.951240860
0.598142020 0.539819370 0.822537430
0.349820400 0.463158240 0.562683060
0.344595410 0.228422280 0.942884900
0.600122050 0.463998080 0.692151550
0.594594180 0.229193680 0.814911240
0.599700330 0.659976210 0.740207440
0.352120130 0.592292290 0.521566130
0.112041420 0.589503790 0.211607400
0.333718460 0.177777630 0.541221980
0.083543920 0.176868210 0.216031780
0.361408880 0.588842470 0.046202720
0.117598610 0.598131530 0.752382290
0.333613080 0.176873650 0.041089680
0.083817530 0.178505790 0.714672790
0.850885680 0.594623460 0.523981370
0.614962530 0.589439150 0.209619610
0.833653960 0.178057550 0.541527980
0.583821970 0.176914140 0.215886390
0.862058960 0.589374160 0.044118720
0.592903930 0.594796500 0.742794840
0.833794310 0.176897410 0.041038420
0.583669510 0.178320700 0.714830750
0.012153850 0.593489930 0.151478550
0.932877710 0.174744330 0.601725550
0.182514540 0.173320380 0.155872970
0.261773760 0.593473850 0.106432870
0.036374610 0.625646520 0.728044910
0.932659400 0.173428430 0.101334590
0.183170100 0.174980720 0.654668760
0.944127500 0.621252770 0.523614450
0.513237860 0.593678120 0.150852130
0.432802550 0.174446460 0.601490270
0.682713930 0.173394630 0.155631480
0.762466080 0.593450560 0.104925870
0.432618170 0.173362360 0.101235050
0.682970220 0.174928090 0.654725630
0.454291560 0.730153130 0.641094100
0.464266530 0.686392680 0.636530080
0.803569910 0.674326460 0.721483280
0.362384880 0.680724500 0.386108080
0.556044180 0.680683280 0.876016900
0.140422370 0.668193310 0.551466710
0.428921130 0.791533890 0.663963760
0.568441680 0.761587680 0.535060800
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)
0.84828030 0.30703953 0.06302240
0.84868649 0.38512627 0.44460755
0.09815022 0.30697063 0.19305996
0.09850061 0.38311396 0.31790596
0.85578063 0.54114422 0.43576932
0.10326134 0.53725494 0.30732271
0.84847570 0.45828372 0.06551508
0.84465365 0.22918370 0.44214425
0.09908279 0.45826957 0.19283713
0.09459715 0.22850737 0.31399569
0.34403171 0.65768698 0.52595589
0.84839037 0.30761071 0.56437382
0.84914869 0.38354216 0.93899587
0.09832412 0.30803889 0.69373194
0.09940686 0.38616082 0.81228187
0.85041140 0.53682238 0.94991753
0.09852843 0.53907537 0.82482877
0.85018786 0.46402096 0.56198889
0.84464788 0.22843326 0.94279907
0.09941362 0.46463590 0.69234427
0.09469434 0.22933356 0.81491167
0.34812929 0.30702136 0.06309306
0.34899310 0.38472723 0.44411846
0.59825911 0.30704009 0.19291023
0.59909649 0.38321200 0.31769470
0.35356586 0.53894443 0.43342393
0.60569646 0.53851022 0.30900983
0.35030615 0.45816023 0.06647047
0.34466620 0.22899552 0.44207281
0.60024901 0.45902181 0.19492451
0.59466664 0.22855071 0.31387385
0.34815379 0.30736832 0.56434710
0.34933745 0.38355783 0.93929935
0.59826901 0.30777899 0.69344077
0.59924035 0.38567513 0.81231651
0.34936978 0.53663717 0.95124086
0.59814202 0.53981937 0.82253743
0.34982040 0.46315824 0.56268306
0.34459541 0.22842228 0.94288490
0.60012205 0.46399808 0.69215155
0.59459418 0.22919368 0.81491124
0.59970033 0.65997621 0.74020744
0.35212013 0.59229229 0.52156613
0.11204142 0.58950379 0.21160740
0.33371846 0.17777763 0.54122198
0.08354392 0.17686821 0.21603178
0.36140888 0.58884247 0.04620272
0.11759861 0.59813153 0.75238229
0.33361308 0.17687365 0.04108968
0.08381753 0.17850579 0.71467279
0.85088568 0.59462346 0.52398137
0.61496253 0.58943915 0.20961961
0.83365396 0.17805755 0.54152798
0.58382197 0.17691414 0.21588639
0.86205896 0.58937416 0.04411872
0.59290393 0.59479650 0.74279484
0.83379431 0.17689741 0.04103842
0.58366951 0.17832070 0.71483075
0.01215385 0.59348993 0.15147855
0.93287771 0.17474433 0.60172555
0.18251454 0.17332038 0.15587297
0.26177376 0.59347385 0.10643287
0.03637461 0.62564652 0.72804491
0.93265940 0.17342843 0.10133459
0.18317010 0.17498072 0.65466876
0.94412750 0.62125277 0.52361445
0.51323786 0.59367812 0.15085213
0.43280255 0.17444646 0.60149027
0.68271393 0.17339463 0.15563148
0.76246608 0.59345056 0.10492587
0.43261817 0.17336236 0.10123505
0.68297022 0.17492809 0.65472563
0.45429156 0.73015313 0.64109410
0.46426653 0.68639268 0.63653008
0.80356991 0.67432646 0.72148328
0.36238488 0.68072450 0.38610808
0.55604418 0.68068328 0.87601690
0.14042237 0.66819331 0.55146671
0.42892113 0.79153389 0.66396376
0.56844168 0.76158768 0.53506080
position of ions in cartesian coordinates (Angst):
6.50045677 7.77614454 0.68299013
6.50356944 9.75378494 4.81832762
0.75213495 7.77439957 2.09224098
0.75482002 9.70282077 3.44522954
6.55793255 13.70512674 4.72254542
0.79130197 13.60662606 3.33053611
6.50195414 11.60658515 0.71000396
6.47266539 5.80435222 4.79163219
0.75928133 11.60622678 2.08982612
0.72490742 5.78722335 3.40285293
2.63634940 16.65671199 5.69992073
6.50130024 7.79061036 6.11626582
6.50711133 9.71366545 10.17614238
0.75346756 7.80145454 7.51815340
0.76176471 9.77998616 8.80290982
6.51678760 13.59567096 10.29450325
0.75503321 13.65273064 8.93888384
6.51507459 11.75188764 6.09041972
6.47262117 5.78534643 10.21735865
0.76181651 11.76746173 7.50311486
0.72565220 5.80814761 8.83140964
2.66774956 7.77568437 0.68375590
2.67436902 9.74367877 4.81302722
4.58451939 7.77615873 2.09061832
4.59093631 9.70530375 3.44294006
2.70941054 13.64941442 4.69712782
4.64151254 13.63841753 3.34881987
2.68443106 11.60345762 0.72035777
2.64121156 5.79958634 4.79085798
4.59976819 11.62527816 2.11244760
4.55698993 5.78832099 3.40153252
2.66793731 7.78447155 6.11597625
2.67700781 9.71406231 10.17943127
4.58459525 7.79487226 7.51499792
4.59203873 9.76768548 8.80328522
2.67725556 13.59098029 10.30884452
4.58362211 13.67157333 8.91405199
2.68070871 11.73003822 6.09794262
2.64066909 5.78506835 10.21828881
4.59879528 11.75130817 7.50102631
4.55643466 5.80460498 8.83140498
4.59556360 16.71468949 8.02182048
2.69833177 15.00051299 5.65234776
0.85858461 14.92989089 2.29324441
2.55731793 4.50243181 5.86536331
0.64020541 4.47939966 2.34119257
2.76951239 14.91314216 0.50071089
0.90116991 15.14839876 8.15376250
2.55651039 4.47953743 0.44529955
0.64230211 4.52087334 7.74509484
6.52042205 15.05955267 5.67852234
4.71251936 14.92825380 2.27170221
6.38837366 4.50952112 5.86867952
4.47388614 4.48056289 2.33961694
6.60604402 14.92660785 0.47812604
4.54348211 15.06393512 8.04986081
6.38944918 4.48013919 0.44474403
4.47271782 4.51618571 7.74680669
0.09313617 15.03084467 1.64161243
7.14873518 4.42560985 6.52105623
1.39862717 4.38954661 1.68923590
2.00599850 15.03043742 1.15344068
0.27874227 15.84524889 7.89001198
7.14706225 4.39228310 1.09818930
1.40365079 4.43159671 7.09481557
7.23494345 15.73397190 5.67454593
3.93299304 15.03561080 1.63482375
3.31660922 4.41806594 6.51850644
5.23170512 4.39142708 1.68661881
5.84285382 15.02984757 1.13710893
3.31519630 4.39060980 1.09711056
5.23366909 4.43026379 7.09543188
3.48128165 18.49200420 6.94770345
3.55772085 17.38371829 6.89824197
6.15783658 17.07812679 7.81890189
2.77699157 17.24016483 4.18435365
4.26102216 17.23912089 9.49362291
1.07607066 16.92279741 5.97638812
3.28686551 20.04654560 7.19554790
4.35602544 19.28812190 5.79859301
--------------------------------------------------------------------------------------------------------
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 810228. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9213. 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 2357
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) : 0.2095047E+04 (-0.1159761E+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 = 22334.10336771
-Hartree energ DENC = -36521.77820339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.54005372
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01127053
eigenvalues EBANDS = -526.91686851
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2095.04697294 eV
energy without entropy = 2095.03570241 energy(sigma->0) = 2095.04321610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2232259E+04 (-0.2143008E+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 = 22334.10336771
-Hartree energ DENC = -36521.77820339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.54005372
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01300523
eigenvalues EBANDS = -2759.17741260
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.21183645 eV
energy without entropy = -137.22484168 energy(sigma->0) = -137.21617153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3270570E+03 (-0.3228844E+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 = 22334.10336771
-Hartree energ DENC = -36521.77820339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.54005372
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03230469
eigenvalues EBANDS = -3086.18910921
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.26884298 eV
energy without entropy = -464.23653829 energy(sigma->0) = -464.25807475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1297907E+02 (-0.1292669E+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 = 22334.10336771
-Hartree energ DENC = -36521.77820339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.54005372
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03121518
eigenvalues EBANDS = -3099.16926491
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.24790917 eV
energy without entropy = -477.21669399 energy(sigma->0) = -477.23750411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4835887E+00 (-0.4833629E+00)
number of electron 325.9999645 magnetization
augmentation part 12.3117316 magnetization
Broyden mixing:
rms(total) = 0.43024E+01 rms(broyden)= 0.42993E+01
rms(prec ) = 0.45041E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22334.10336771
-Hartree energ DENC = -36521.77820339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.54005372
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03128748
eigenvalues EBANDS = -3099.65278127
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.73149782 eV
energy without entropy = -477.70021035 energy(sigma->0) = -477.72106866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2763602E+02 (-0.1471210E+02)
number of electron 325.9999670 magnetization
augmentation part 7.8833039 magnetization
Broyden mixing:
rms(total) = 0.40652E+01 rms(broyden)= 0.40630E+01
rms(prec ) = 0.44607E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5422
0.5422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22334.10336771
-Hartree energ DENC = -36910.42984569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.57101181
PAW double counting = 19911.25781239 -19242.71796712
entropy T*S EENTRO = 0.02591917
eigenvalues EBANDS = -2703.78764726
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.09547478 eV
energy without entropy = -450.12139395 energy(sigma->0) = -450.10411451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.4130656E+01 (-0.1348281E+02)
number of electron 325.9999690 magnetization
augmentation part 9.5979236 magnetization
Broyden mixing:
rms(total) = 0.21725E+01 rms(broyden)= 0.21694E+01
rms(prec ) = 0.23082E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7605
1.1557 0.3654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22334.10336771
-Hartree energ DENC = -36945.87026710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.09120723
PAW double counting = 23518.03058716 -22847.54400158
entropy T*S EENTRO = -0.01992603
eigenvalues EBANDS = -2672.89897205
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.22613046 eV
energy without entropy = -454.20620443 energy(sigma->0) = -454.21948845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.6546948E+01 (-0.9477714E+00)
number of electron 325.9999689 magnetization
augmentation part 9.6595181 magnetization
Broyden mixing:
rms(total) = 0.13547E+01 rms(broyden)= 0.13545E+01
rms(prec ) = 0.14886E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1201
0.4097 0.9498 2.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22334.10336771
-Hartree energ DENC = -36993.56650429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.88897866
PAW double counting = 28986.36979807 -28316.81164335
entropy T*S EENTRO = -0.01484319
eigenvalues EBANDS = -2622.53020978
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.67918197 eV
energy without entropy = -447.66433878 energy(sigma->0) = -447.67423424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.1775854E+01 (-0.1922528E+01)
number of electron 325.9999703 magnetization
augmentation part 8.7925760 magnetization
Broyden mixing:
rms(total) = 0.12233E+01 rms(broyden)= 0.12149E+01
rms(prec ) = 0.12812E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8968
1.9778 0.9668 0.3907 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22334.10336771
-Hartree energ DENC = -37020.02691605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.30411581
PAW double counting = 34834.35195742 -34166.12458650
entropy T*S EENTRO = 0.02733989
eigenvalues EBANDS = -2599.42048065
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.90332815 eV
energy without entropy = -445.93066804 energy(sigma->0) = -445.91244145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.7931602E+00 (-0.3958317E+00)
number of electron 325.9999698 magnetization
augmentation part 8.7834208 magnetization
Broyden mixing:
rms(total) = 0.11261E+01 rms(broyden)= 0.11255E+01
rms(prec ) = 0.11854E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8444
1.9308 0.9641 0.4082 0.4593 0.4593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22334.10336771
-Hartree energ DENC = -37021.30907337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.28536723
PAW double counting = 34919.49782547 -34250.98586369
entropy T*S EENTRO = 0.01974755
eigenvalues EBANDS = -2597.60341308
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.11016797 eV
energy without entropy = -445.12991552 energy(sigma->0) = -445.11675048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.5960645E+00 (-0.6608982E-01)
number of electron 325.9999702 magnetization
augmentation part 8.8269618 magnetization
Broyden mixing:
rms(total) = 0.10068E+01 rms(broyden)= 0.10061E+01
rms(prec ) = 0.10669E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8597
1.7381 0.8955 0.8955 0.9339 0.4155 0.2800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22334.10336771
-Hartree energ DENC = -37020.43767602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.11197338
PAW double counting = 34607.30190997 -33938.53529178
entropy T*S EENTRO = 0.00392958
eigenvalues EBANDS = -2597.94419048
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.51410344 eV
energy without entropy = -444.51803301 energy(sigma->0) = -444.51541330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.3092324E+00 (-0.8530928E+00)
number of electron 325.9999688 magnetization
augmentation part 9.5850652 magnetization
Broyden mixing:
rms(total) = 0.88110E+00 rms(broyden)= 0.86917E+00
rms(prec ) = 0.99391E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8972
2.0718 1.0425 1.0425 0.7202 0.7202 0.4060 0.2772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22334.10336771
-Hartree energ DENC = -37023.04261814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.38370114
PAW double counting = 33646.47703934 -32977.10585052
entropy T*S EENTRO = -0.01100324
eigenvalues EBANDS = -2594.89138156
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20487106 eV
energy without entropy = -444.19386782 energy(sigma->0) = -444.20120332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.4737465E+00 (-0.4508080E-01)
number of electron 325.9999698 magnetization
augmentation part 8.9152550 magnetization
Broyden mixing:
rms(total) = 0.62538E+00 rms(broyden)= 0.61497E+00
rms(prec ) = 0.66606E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9131
2.2478 1.4739 1.0579 0.7480 0.5533 0.5533 0.4046 0.2660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22334.10336771
-Hartree energ DENC = -37021.61772055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.64795328
PAW double counting = 34472.03137077 -33802.69366840
entropy T*S EENTRO = 0.01345439
eigenvalues EBANDS = -2597.09775598
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.73112456 eV
energy without entropy = -443.74457895 energy(sigma->0) = -443.73560936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.7240727E-01 (-0.3628295E+00)
number of electron 325.9999687 magnetization
augmentation part 9.4412511 magnetization
Broyden mixing:
rms(total) = 0.70942E+00 rms(broyden)= 0.70271E+00
rms(prec ) = 0.77969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8659
2.2699 1.4950 0.9167 0.9167 0.6067 0.6067 0.4162 0.3220 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22334.10336771
-Hartree energ DENC = -37024.86918863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.68983771
PAW double counting = 34336.07722669 -33666.54618557
entropy T*S EENTRO = -0.03614318
eigenvalues EBANDS = -2593.95950622
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.65871729 eV
energy without entropy = -443.62257411 energy(sigma->0) = -443.64666957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.1610264E+00 (-0.9702629E-01)
number of electron 325.9999694 magnetization
augmentation part 9.1358118 magnetization
Broyden mixing:
rms(total) = 0.12530E+00 rms(broyden)= 0.11197E+00
rms(prec ) = 0.11582E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9188
2.2993 1.4185 1.4185 0.6964 0.6964 0.8355 0.8355 0.4095 0.3323 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22334.10336771
-Hartree energ DENC = -37022.32246135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.78610896
PAW double counting = 34457.20192713 -33787.68967694
entropy T*S EENTRO = -0.02150381
eigenvalues EBANDS = -2596.43732679
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.49769089 eV
energy without entropy = -443.47618708 energy(sigma->0) = -443.49052295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.9826109E-01 (-0.2618983E-01)
number of electron 325.9999689 magnetization
augmentation part 9.3175323 magnetization
Broyden mixing:
rms(total) = 0.40693E+00 rms(broyden)= 0.40529E+00
rms(prec ) = 0.44652E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9606
2.3081 1.7894 1.7894 0.7064 0.7064 0.8244 0.8244 0.6659 0.4056 0.3066
0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22334.10336771
-Hartree energ DENC = -37023.71879854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.76498985
PAW double counting = 34493.51934253 -33823.97658481
entropy T*S EENTRO = -0.06600881
eigenvalues EBANDS = -2595.10413411
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.59595198 eV
energy without entropy = -443.52994317 energy(sigma->0) = -443.57394904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.3239165E-01 (-0.3729509E-02)
number of electron 325.9999692 magnetization
augmentation part 9.3173296 magnetization
Broyden mixing:
rms(total) = 0.36641E+00 rms(broyden)= 0.36631E+00
rms(prec ) = 0.41078E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9668
2.4931 1.8445 1.4710 1.0155 1.0155 1.0295 0.6585 0.6585 0.4716 0.3971
0.3062 0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22334.10336771
-Hartree energ DENC = -37024.72811114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.84375217
PAW double counting = 34594.90287742 -33925.37054107
entropy T*S EENTRO = -0.05426494
eigenvalues EBANDS = -2594.14251470
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.56356033 eV
energy without entropy = -443.50929540 energy(sigma->0) = -443.54547202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.3599691E-01 (-0.4098520E-01)
number of electron 325.9999695 magnetization
augmentation part 9.1031249 magnetization
Broyden mixing:
rms(total) = 0.12137E+00 rms(broyden)= 0.11261E+00
rms(prec ) = 0.12379E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9402
2.5371 1.8685 1.2922 1.2922 1.0226 1.0226 0.6815 0.6815 0.5488 0.4026
0.2423 0.3154 0.3154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22334.10336771
-Hartree energ DENC = -37022.83070030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94311727
PAW double counting = 34665.77271595 -33996.23847947
entropy T*S EENTRO = -0.01835982
eigenvalues EBANDS = -2596.14109896
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.52756342 eV
energy without entropy = -443.50920360 energy(sigma->0) = -443.52144348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.4620246E-01 (-0.1776299E-02)
number of electron 325.9999695 magnetization
augmentation part 9.0801388 magnetization
Broyden mixing:
rms(total) = 0.17179E+00 rms(broyden)= 0.17115E+00
rms(prec ) = 0.18863E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9351
2.5842 1.5821 1.5821 1.2183 1.2183 0.9568 0.6642 0.6642 0.6193 0.6193
0.4412 0.3921 0.3084 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22334.10336771
-Hartree energ DENC = -37022.31707875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94260390
PAW double counting = 34674.35767303 -34004.82713785
entropy T*S EENTRO = -0.00774192
eigenvalues EBANDS = -2596.70732621
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.57376589 eV
energy without entropy = -443.56602397 energy(sigma->0) = -443.57118525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.1631652E-01 (-0.5531239E-03)
number of electron 325.9999694 magnetization
augmentation part 9.0984785 magnetization
Broyden mixing:
rms(total) = 0.11537E+00 rms(broyden)= 0.11526E+00
rms(prec ) = 0.12769E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9762
2.3342 2.3342 1.8562 0.9681 0.9681 1.0944 0.8699 0.8699 0.6691 0.6691
0.6676 0.4143 0.3769 0.3102 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22334.10336771
-Hartree energ DENC = -37023.05681593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97833364
PAW double counting = 34682.29957687 -34012.77263954
entropy T*S EENTRO = -0.01670563
eigenvalues EBANDS = -2595.97444070
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.55744937 eV
energy without entropy = -443.54074373 energy(sigma->0) = -443.55188082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.2884087E-03 (-0.9010270E-03)
number of electron 325.9999693 magnetization
augmentation part 9.1528690 magnetization
Broyden mixing:
rms(total) = 0.21959E-01 rms(broyden)= 0.17346E-01
rms(prec ) = 0.19431E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9873
2.6291 1.9472 1.9472 1.4206 0.9859 0.9859 0.6777 0.6777 0.8987 0.8228
0.8228 0.6244 0.4203 0.3841 0.3102 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22334.10336771
-Hartree energ DENC = -37023.71337842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96188732
PAW double counting = 34673.62734888 -34004.09195882
entropy T*S EENTRO = -0.03896177
eigenvalues EBANDS = -2595.28791687
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.55773778 eV
energy without entropy = -443.51877600 energy(sigma->0) = -443.54475052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.8911542E-02 (-0.2216609E-03)
number of electron 325.9999694 magnetization
augmentation part 9.1363342 magnetization
Broyden mixing:
rms(total) = 0.27417E-01 rms(broyden)= 0.27330E-01
rms(prec ) = 0.30286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0198
2.8995 2.1756 2.1756 1.1970 1.1970 0.8660 0.8660 0.9946 0.9946 0.6767
0.6767 0.6899 0.5753 0.4176 0.3825 0.3103 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22334.10336771
-Hartree energ DENC = -37023.74542668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97401716
PAW double counting = 34682.25520827 -34012.72664385
entropy T*S EENTRO = -0.03159125
eigenvalues EBANDS = -2595.27745489
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.56664932 eV
energy without entropy = -443.53505807 energy(sigma->0) = -443.55611890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1873273E-02 (-0.9205341E-04)
number of electron 325.9999694 magnetization
augmentation part 9.1461540 magnetization
Broyden mixing:
rms(total) = 0.84286E-02 rms(broyden)= 0.82818E-02
rms(prec ) = 0.91204E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0328
2.9395 2.3298 2.3298 1.2575 1.2575 0.8991 0.8991 0.9778 0.9778 0.6738
0.6738 0.6970 0.6970 0.6288 0.4178 0.3824 0.3103 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22334.10336771
-Hartree energ DENC = -37023.82386535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97709398
PAW double counting = 34683.81328434 -34014.28751958
entropy T*S EENTRO = -0.03442055
eigenvalues EBANDS = -2595.19833735
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.56852259 eV
energy without entropy = -443.53410204 energy(sigma->0) = -443.55704907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1620564E-02 (-0.4329098E-04)
number of electron 325.9999693 magnetization
augmentation part 9.1559858 magnetization
Broyden mixing:
rms(total) = 0.16109E-01 rms(broyden)= 0.15889E-01
rms(prec ) = 0.17894E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0850
3.5493 2.5810 2.3515 1.4458 1.4458 0.9104 0.9104 0.8705 0.8705 0.8979
0.8979 0.6756 0.6756 0.5898 0.5898 0.4179 0.2415 0.3825 0.3103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22334.10336771
-Hartree energ DENC = -37023.83869438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97246266
PAW double counting = 34676.37758958 -34006.85059070
entropy T*S EENTRO = -0.03777051
eigenvalues EBANDS = -2595.17838172
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.57014315 eV
energy without entropy = -443.53237265 energy(sigma->0) = -443.55755298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1147107E-02 (-0.1811162E-04)
number of electron 325.9999693 magnetization
augmentation part 9.1553000 magnetization
Broyden mixing:
rms(total) = 0.13086E-01 rms(broyden)= 0.13084E-01
rms(prec ) = 0.14920E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0975
3.8042 2.5794 2.2567 1.4929 1.4929 0.8654 0.8654 0.9886 0.9886 0.9375
0.9375 0.6751 0.6751 0.7037 0.7037 0.6308 0.4178 0.2415 0.3824 0.3103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22334.10336771
-Hartree energ DENC = -37023.92441607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97589941
PAW double counting = 34679.73956662 -34010.21470571
entropy T*S EENTRO = -0.03723492
eigenvalues EBANDS = -2595.09564151
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.57129026 eV
energy without entropy = -443.53405534 energy(sigma->0) = -443.55887862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.3368339E-03 (-0.6587620E-05)
number of electron 325.9999693 magnetization
augmentation part 9.1562936 magnetization
Broyden mixing:
rms(total) = 0.16450E-01 rms(broyden)= 0.16438E-01
rms(prec ) = 0.18197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1751
4.8099 2.4850 2.0181 2.0181 1.5461 1.5461 0.8979 0.8979 0.6751 0.6751
1.0388 0.9074 0.9074 0.8280 0.8280 0.6235 0.6235 0.2415 0.4178 0.3824
0.3103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22334.10336771
-Hartree energ DENC = -37023.89303977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97493926
PAW double counting = 34676.85012494 -34007.32343348
entropy T*S EENTRO = -0.03815198
eigenvalues EBANDS = -2595.12730798
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.57162709 eV
energy without entropy = -443.53347512 energy(sigma->0) = -443.55890977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.3109070E-03 (-0.2012137E-04)
number of electron 325.9999693 magnetization
augmentation part 9.1487479 magnetization
Broyden mixing:
rms(total) = 0.28194E-02 rms(broyden)= 0.20982E-02
rms(prec ) = 0.22435E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2286
5.6627 2.5346 2.5346 2.1306 1.5063 1.5063 0.8955 0.8955 0.6751 0.6751
0.9599 0.9599 0.9785 0.9785 0.7883 0.7883 0.6038 0.6038 0.2415 0.4178
0.3824 0.3103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22334.10336771
-Hartree energ DENC = -37023.82939171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97654268
PAW double counting = 34679.10702817 -34009.58157351
entropy T*S EENTRO = -0.03522568
eigenvalues EBANDS = -2595.19455988
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.57193800 eV
energy without entropy = -443.53671233 energy(sigma->0) = -443.56019611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.3873157E-03 (-0.3362384E-05)
number of electron 325.9999693 magnetization
augmentation part 9.1483744 magnetization
Broyden mixing:
rms(total) = 0.25322E-02 rms(broyden)= 0.25015E-02
rms(prec ) = 0.27069E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2359
5.9523 2.5991 2.5991 1.7708 1.4935 1.4935 1.2286 1.2286 0.8932 0.8932
0.6750 0.6750 0.9640 0.8687 0.8687 0.8154 0.8154 0.6195 0.6195 0.2415
0.4178 0.3824 0.3103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22334.10336771
-Hartree energ DENC = -37023.80959254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97537782
PAW double counting = 34679.01875586 -34009.49325211
entropy T*S EENTRO = -0.03519303
eigenvalues EBANDS = -2595.21366323
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.57232532 eV
energy without entropy = -443.53713229 energy(sigma->0) = -443.56059431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.4218352E-04 (-0.6904409E-06)
number of electron 325.9999693 magnetization
augmentation part 9.1494078 magnetization
Broyden mixing:
rms(total) = 0.80402E-03 rms(broyden)= 0.78755E-03
rms(prec ) = 0.85477E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2946
6.3184 2.8686 2.4974 1.8740 1.8740 1.6528 1.6528 1.1720 1.1720 0.8959
0.8959 0.6751 0.6751 0.8950 0.8950 0.8538 0.8124 0.8124 0.6130 0.6130
0.2415 0.4178 0.3824 0.3103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22334.10336771
-Hartree energ DENC = -37023.81256815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97445654
PAW double counting = 34678.46898707 -34008.94300849
entropy T*S EENTRO = -0.03557035
eigenvalues EBANDS = -2595.20990604
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.57236750 eV
energy without entropy = -443.53679715 energy(sigma->0) = -443.56051072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.6413160E-04 (-0.8775870E-06)
number of electron 325.9999693 magnetization
augmentation part 9.1498934 magnetization
Broyden mixing:
rms(total) = 0.11364E-02 rms(broyden)= 0.11323E-02
rms(prec ) = 0.12861E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3003
6.7966 2.9883 2.4273 1.8416 1.8416 1.7222 1.7222 1.1250 1.1250 0.8959
0.8959 0.6751 0.6751 0.9104 0.9104 0.8879 0.8879 0.7990 0.7990 0.6146
0.6146 0.2415 0.4178 0.3824 0.3103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22334.10336771
-Hartree energ DENC = -37023.79619898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97366769
PAW double counting = 34677.87471074 -34008.34821710
entropy T*S EENTRO = -0.03564113
eigenvalues EBANDS = -2595.22599477
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.57243163 eV
energy without entropy = -443.53679050 energy(sigma->0) = -443.56055126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1638872E-04 (-0.2912123E-06)
number of electron 325.9999693 magnetization
augmentation part 9.1491312 magnetization
Broyden mixing:
rms(total) = 0.77753E-03 rms(broyden)= 0.76474E-03
rms(prec ) = 0.82080E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3218
6.8947 2.9747 2.3636 2.0076 2.0076 1.7390 1.7390 1.3926 1.3926 0.8959
0.8959 0.6751 0.6751 0.9156 0.9156 0.9389 0.9389 0.8186 0.8186 0.7880
0.6135 0.6135 0.2415 0.4178 0.3824 0.3103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22334.10336771
-Hartree energ DENC = -37023.78480455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97381284
PAW double counting = 34678.14914622 -34008.62287005
entropy T*S EENTRO = -0.03539755
eigenvalues EBANDS = -2595.23757685
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.57244802 eV
energy without entropy = -443.53705048 energy(sigma->0) = -443.56064884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1172508E-04 (-0.2398288E-06)
number of electron 325.9999693 magnetization
augmentation part 9.1490798 magnetization
Broyden mixing:
rms(total) = 0.61004E-03 rms(broyden)= 0.60872E-03
rms(prec ) = 0.67493E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3297
7.1202 3.2494 2.6396 2.1543 2.1543 1.5333 1.5333 1.1724 1.1724 0.8959
0.8959 1.0676 1.0676 0.6751 0.6751 1.0046 0.8904 0.8904 0.8928 0.8190
0.8190 0.6137 0.6137 0.2415 0.4178 0.3824 0.3103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22334.10336771
-Hartree energ DENC = -37023.78447087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97391636
PAW double counting = 34678.17558853 -34008.64964595
entropy T*S EENTRO = -0.03543904
eigenvalues EBANDS = -2595.23765068
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.57245975 eV
energy without entropy = -443.53702070 energy(sigma->0) = -443.56064673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1164581E-04 (-0.8473066E-07)
number of electron 325.9999693 magnetization
augmentation part 9.1492466 magnetization
Broyden mixing:
rms(total) = 0.21358E-03 rms(broyden)= 0.20772E-03
rms(prec ) = 0.23247E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3415
7.2862 3.3917 2.5502 2.1787 2.1787 1.2395 1.2395 1.4618 1.4618 1.5425
0.8960 0.8960 1.1294 1.1294 0.6751 0.6751 0.8977 0.8977 0.8859 0.8093
0.8093 0.7505 0.6137 0.6137 0.2415 0.4178 0.3824 0.3103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22334.10336771
-Hartree energ DENC = -37023.78520801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97392110
PAW double counting = 34678.05737191 -34008.53127845
entropy T*S EENTRO = -0.03551312
eigenvalues EBANDS = -2595.23700674
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.57247139 eV
energy without entropy = -443.53695827 energy(sigma->0) = -443.56063369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4947447E-05 (-0.4739304E-07)
number of electron 325.9999693 magnetization
augmentation part 9.1492466 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22334.10336771
-Hartree energ DENC = -37023.78597698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97391252
PAW double counting = 34678.06002289 -34008.53380096
entropy T*S EENTRO = -0.03551451
eigenvalues EBANDS = -2595.23636122
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.57247634 eV
energy without entropy = -443.53696182 energy(sigma->0) = -443.56063817
--------------------------------------------------------------------------------------------------------
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 -89.8697 2 -89.8993 3 -89.8685 4 -89.8681 5 -89.9919
6 -89.9973 7 -89.7200 8 -90.2101 9 -89.7325 10 -90.2020
11 -90.3491 12 -89.8416 13 -89.8759 14 -89.8492 15 -89.9229
16 -89.9885 17 -90.0251 18 -89.8555 19 -90.1982 20 -89.8700
21 -90.2077 22 -89.8687 23 -89.9057 24 -89.8710 25 -89.8638
26 -90.0853 27 -90.0016 28 -89.7080 29 -90.2113 30 -89.7237
31 -90.2048 32 -89.8428 33 -89.8781 34 -89.8466 35 -89.9177
36 -89.9740 37 -90.1021 38 -89.8785 39 -90.1980 40 -89.8794
41 -90.2078 42 -90.2204 43 -76.5332 44 -76.7925 45 -76.9838
46 -76.9882 47 -76.7156 48 -76.1588 49 -76.9879 50 -76.9863
51 -76.4363 52 -76.7711 53 -76.9818 54 -76.9871 55 -76.7430
56 -76.5217 57 -76.9885 58 -76.9821 59 -39.9875 60 -40.2893
61 -40.3220 62 -39.8996 63 -40.1731 64 -40.3190 65 -40.2932
66 -40.2189 67 -39.9106 68 -40.2960 69 -40.3182 70 -39.8863
71 -40.3213 72 -40.2887 73 -37.2963 74 -67.9261 75 -80.5088
76 -80.1720 77 -80.2748 78 -80.7255 79 -78.5179 80 -78.3433
E-fermi : -0.9223 XC(G=0): -5.5535 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0219 2.00000
2 -24.8275 2.00000
3 -24.2765 2.00000
4 -24.1455 2.00000
5 -21.9430 2.00000
6 -21.7276 2.00000
7 -21.6844 2.00000
8 -21.5692 2.00000
9 -21.1972 2.00000
10 -21.1965 2.00000
11 -21.1934 2.00000
12 -21.1905 2.00000
13 -21.0048 2.00000
14 -20.9504 2.00000
15 -20.7575 2.00000
16 -20.6964 2.00000
17 -20.6945 2.00000
18 -20.5774 2.00000
19 -20.4877 2.00000
20 -20.4637 2.00000
21 -20.4079 2.00000
22 -20.2664 2.00000
23 -15.8495 2.00000
24 -12.3844 2.00000
25 -11.7000 2.00000
26 -11.3846 2.00000
27 -11.3080 2.00000
28 -10.9485 2.00000
29 -10.9310 2.00000
30 -10.7514 2.00000
31 -10.6061 2.00000
32 -10.4392 2.00000
33 -10.4311 2.00000
34 -10.3152 2.00000
35 -10.3086 2.00000
36 -10.1886 2.00000
37 -10.1837 2.00000
38 -10.0842 2.00000
39 -10.0521 2.00000
40 -10.0402 2.00000
41 -9.7035 2.00000
42 -9.6765 2.00000
43 -9.6366 2.00000
44 -9.6217 2.00000
45 -9.5000 2.00000
46 -9.3171 2.00000
47 -9.2383 2.00000
48 -9.1756 2.00000
49 -9.0890 2.00000
50 -8.8647 2.00000
51 -8.8409 2.00000
52 -8.7016 2.00000
53 -8.6797 2.00000
54 -8.4675 2.00000
55 -8.3090 2.00000
56 -8.1182 2.00000
57 -7.9805 2.00000
58 -7.9026 2.00000
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60 -7.7887 2.00000
61 -7.6692 2.00000
62 -7.6461 2.00000
63 -7.5758 2.00000
64 -7.4878 2.00000
65 -7.1444 2.00000
66 -7.0525 2.00000
67 -6.9939 2.00000
68 -6.9650 2.00000
69 -6.9038 2.00000
70 -6.8667 2.00000
71 -6.8079 2.00000
72 -6.7419 2.00000
73 -6.7217 2.00000
74 -6.6569 2.00000
75 -6.6187 2.00000
76 -6.5217 2.00000
77 -6.4933 2.00000
78 -6.3270 2.00000
79 -6.2608 2.00000
80 -6.2311 2.00000
81 -5.9197 2.00000
82 -5.8329 2.00000
83 -5.7334 2.00000
84 -5.7239 2.00000
85 -5.6534 2.00000
86 -5.6003 2.00000
87 -5.5854 2.00000
88 -5.4937 2.00000
89 -5.4744 2.00000
90 -5.3888 2.00000
91 -5.2833 2.00000
92 -5.2248 2.00000
93 -5.0977 2.00000
94 -5.0569 2.00000
95 -5.0241 2.00000
96 -5.0113 2.00000
97 -5.0097 2.00000
98 -4.8667 2.00000
99 -4.8216 2.00000
100 -4.7497 2.00000
101 -4.7406 2.00000
102 -4.6928 2.00000
103 -4.6736 2.00000
104 -4.6530 2.00000
105 -4.6373 2.00000
106 -4.5942 2.00000
107 -4.5598 2.00000
108 -4.4978 2.00000
109 -4.4758 2.00000
110 -4.4463 2.00000
111 -4.4089 2.00000
112 -4.4043 2.00000
113 -4.3570 2.00000
114 -4.3196 2.00000
115 -4.2572 2.00000
116 -4.1981 2.00000
117 -4.1616 2.00000
118 -4.1293 2.00000
119 -4.1224 2.00000
120 -4.0888 2.00000
121 -4.0387 2.00000
122 -3.9624 2.00000
123 -3.9197 2.00000
124 -3.7458 2.00000
125 -3.7361 2.00000
126 -3.7058 2.00000
127 -3.6792 2.00000
128 -3.5873 2.00000
129 -3.5257 2.00000
130 -3.4911 2.00000
131 -3.4681 2.00000
132 -3.4438 2.00000
133 -3.3626 2.00000
134 -3.2154 2.00000
135 -3.1638 2.00000
136 -2.6712 2.00000
137 -2.6458 2.00000
138 -2.6267 2.00000
139 -2.5641 2.00000
140 -2.5135 2.00000
141 -2.4718 2.00000
142 -2.3524 2.00000
143 -2.3357 2.00000
144 -2.3246 2.00000
145 -2.3147 2.00000
146 -2.2999 2.00000
147 -2.2581 2.00000
148 -2.2521 2.00000
149 -2.2487 2.00000
150 -2.1728 2.00000
151 -2.1047 2.00000
152 -2.0629 2.00000
153 -1.9835 2.00000
154 -1.9683 2.00000
155 -1.8218 2.00000
156 -1.7538 2.00000
157 -1.6664 2.00000
158 -1.6157 2.00001
159 -1.4633 2.00088
160 -1.2256 2.05383
161 -1.0833 1.98274
162 -0.9903 1.54006
163 -0.8859 0.69744
164 -0.6750 -0.07088
165 0.2836 -0.00000
166 0.6088 -0.00000
167 0.6168 -0.00000
168 0.6845 -0.00000
169 0.6875 -0.00000
170 0.6929 -0.00000
171 0.8616 -0.00000
172 0.8900 -0.00000
173 0.9403 -0.00000
174 0.9726 -0.00000
175 1.0431 -0.00000
176 1.1885 -0.00000
177 1.2070 -0.00000
178 1.3504 -0.00000
179 1.5316 -0.00000
180 1.5745 -0.00000
181 1.6739 -0.00000
182 1.6842 -0.00000
183 2.0531 -0.00000
184 2.0619 -0.00000
185 2.1225 -0.00000
186 2.1947 -0.00000
187 2.2367 -0.00000
188 2.2594 -0.00000
189 2.3806 -0.00000
190 2.4185 -0.00000
191 2.4472 -0.00000
192 2.4665 -0.00000
193 2.5058 -0.00000
194 2.5320 -0.00000
195 2.5395 -0.00000
196 2.7853 -0.00000
197 2.7918 -0.00000
198 2.8692 -0.00000
199 2.9664 -0.00000
200 3.1453 -0.00000
201 3.1617 -0.00000
202 3.1678 -0.00000
203 3.1750 -0.00000
204 3.1885 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0207 2.00000
2 -24.8274 2.00000
3 -24.2760 2.00000
4 -24.1448 2.00000
5 -21.9426 2.00000
6 -21.5706 2.00000
7 -21.5688 2.00000
8 -21.5375 2.00000
9 -21.5358 2.00000
10 -21.4037 2.00000
11 -21.3863 2.00000
12 -20.8781 2.00000
13 -20.8761 2.00000
14 -20.8378 2.00000
15 -20.8357 2.00000
16 -20.6924 2.00000
17 -20.5934 2.00000
18 -20.5793 2.00000
19 -20.5622 2.00000
20 -20.4696 2.00000
21 -20.4627 2.00000
22 -20.2685 2.00000
23 -15.8488 2.00000
24 -11.8554 2.00000
25 -11.8502 2.00000
26 -11.2220 2.00000
27 -11.2103 2.00000
28 -10.9852 2.00000
29 -10.9628 2.00000
30 -10.8459 2.00000
31 -10.8399 2.00000
32 -10.7161 2.00000
33 -10.6439 2.00000
34 -10.5497 2.00000
35 -10.5245 2.00000
36 -10.3396 2.00000
37 -10.3138 2.00000
38 -10.3039 2.00000
39 -10.2563 2.00000
40 -9.7229 2.00000
41 -9.7035 2.00000
42 -9.6489 2.00000
43 -9.5906 2.00000
44 -9.5650 2.00000
45 -9.4319 2.00000
46 -9.4100 2.00000
47 -9.4081 2.00000
48 -9.3081 2.00000
49 -9.2657 2.00000
50 -8.6906 2.00000
51 -8.6712 2.00000
52 -8.6190 2.00000
53 -8.4766 2.00000
54 -8.4655 2.00000
55 -8.3765 2.00000
56 -8.2670 2.00000
57 -8.0408 2.00000
58 -7.8087 2.00000
59 -7.7491 2.00000
60 -7.5571 2.00000
61 -7.5512 2.00000
62 -7.4749 2.00000
63 -7.4294 2.00000
64 -7.3272 2.00000
65 -7.2526 2.00000
66 -6.9262 2.00000
67 -6.8984 2.00000
68 -6.8500 2.00000
69 -6.7000 2.00000
70 -6.6729 2.00000
71 -6.6392 2.00000
72 -6.5622 2.00000
73 -6.5318 2.00000
74 -6.4620 2.00000
75 -6.3580 2.00000
76 -6.0684 2.00000
77 -6.0262 2.00000
78 -5.9623 2.00000
79 -5.9177 2.00000
80 -5.8587 2.00000
81 -5.7877 2.00000
82 -5.7666 2.00000
83 -5.6113 2.00000
84 -5.5240 2.00000
85 -5.5095 2.00000
86 -5.4815 2.00000
87 -5.4663 2.00000
88 -5.4317 2.00000
89 -5.3933 2.00000
90 -5.3839 2.00000
91 -5.3383 2.00000
92 -5.3075 2.00000
93 -5.2408 2.00000
94 -5.1921 2.00000
95 -5.1350 2.00000
96 -5.0177 2.00000
97 -5.0100 2.00000
98 -4.9841 2.00000
99 -4.9336 2.00000
100 -4.9220 2.00000
101 -4.8669 2.00000
102 -4.8376 2.00000
103 -4.8224 2.00000
104 -4.6826 2.00000
105 -4.6628 2.00000
106 -4.6118 2.00000
107 -4.5809 2.00000
108 -4.5611 2.00000
109 -4.5150 2.00000
110 -4.4986 2.00000
111 -4.4722 2.00000
112 -4.3859 2.00000
113 -4.3654 2.00000
114 -4.3356 2.00000
115 -4.2835 2.00000
116 -4.2319 2.00000
117 -4.2243 2.00000
118 -4.1885 2.00000
119 -4.1543 2.00000
120 -4.1267 2.00000
121 -4.0363 2.00000
122 -4.0261 2.00000
123 -3.9787 2.00000
124 -3.9031 2.00000
125 -3.8933 2.00000
126 -3.8370 2.00000
127 -3.8042 2.00000
128 -3.7254 2.00000
129 -3.6791 2.00000
130 -3.6173 2.00000
131 -3.4299 2.00000
132 -3.3968 2.00000
133 -3.3597 2.00000
134 -3.3326 2.00000
135 -3.2678 2.00000
136 -3.2547 2.00000
137 -3.1084 2.00000
138 -3.1001 2.00000
139 -3.0859 2.00000
140 -3.0192 2.00000
141 -2.9060 2.00000
142 -2.8539 2.00000
143 -2.6849 2.00000
144 -2.6519 2.00000
145 -2.6231 2.00000
146 -2.5095 2.00000
147 -2.3498 2.00000
148 -2.3468 2.00000
149 -2.3028 2.00000
150 -2.2342 2.00000
151 -2.2274 2.00000
152 -2.1743 2.00000
153 -2.1475 2.00000
154 -2.0572 2.00000
155 -2.0552 2.00000
156 -1.9352 2.00000
157 -1.9141 2.00000
158 -1.8632 2.00000
159 -1.8476 2.00000
160 -1.7135 2.00000
161 -1.6997 2.00000
162 -1.6130 2.00001
163 -1.0906 1.99984
164 -0.8846 0.68753
165 0.3584 -0.00000
166 0.3639 -0.00000
167 0.8213 -0.00000
168 0.8235 -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
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
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Hartree 32676.76074-27381.83740 31728.91746 63.02993 -64.54463 -52.47615
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Total -2.9514475 -22.3452197 -20.8244211 0.1881796 -0.7735548 -1.3247452
in kB -2.2482863 -17.0216319 -15.8631526 0.1433472 -0.5892609 -1.0091342
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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0.341E+02 -.845E+02 -.331E+02 -.391E+02 0.854E+02 0.375E+02 0.497E+01 -.937E+00 -.441E+01 -.177E-05 0.116E-03 -.812E-05
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0.187E+02 -.126E+03 -.217E+02 -.190E+02 0.130E+03 0.218E+02 0.311E+00 -.503E+01 -.179E+00 0.140E-03 0.755E-03 -.162E-03
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-.212E+03 -.748E+03 -.632E+02 0.253E+03 0.761E+03 0.572E+02 -.413E+02 -.133E+02 0.603E+01 -.213E-03 0.194E-02 -.649E-03
-.165E+02 -.756E+03 0.339E+03 0.203E+02 0.774E+03 -.380E+03 -.360E+01 -.189E+02 0.421E+02 0.482E-03 0.162E-02 0.108E-02
0.490E+02 -.778E+03 -.333E+03 -.595E+02 0.795E+03 0.377E+03 0.106E+02 -.169E+02 -.432E+02 -.344E-04 0.166E-02 -.919E-03
0.208E+03 -.736E+03 0.382E+02 -.248E+03 0.748E+03 -.300E+02 0.395E+02 -.116E+02 -.816E+01 0.255E-03 0.170E-02 0.402E-03
0.115E+03 -.811E+03 -.154E+03 -.118E+03 0.822E+03 0.158E+03 0.345E+01 -.108E+02 -.425E+01 0.177E-02 -.491E-03 -.189E-02
-.177E+03 -.767E+03 0.239E+03 0.182E+03 0.768E+03 -.246E+03 -.524E+01 -.768E-01 0.623E+01 -.149E-02 0.229E-02 0.279E-02
-----------------------------------------------------------------------------------------------
-.859E+02 0.111E+02 0.181E+02 0.199E-12 0.364E-11 0.000E+00 0.859E+02 -.111E+02 -.181E+02 0.244E-02 0.179E-01 0.250E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50046 7.77614 0.68299 -0.000035 -0.001771 -0.007508
6.50357 9.75378 4.81833 0.003638 -0.008590 0.007049
0.75213 7.77440 2.09224 0.000661 -0.002684 0.009168
0.75482 9.70282 3.44523 -0.003930 -0.000700 -0.003139
6.55793 13.70513 4.72255 0.005713 0.205014 0.171008
0.79130 13.60663 3.33054 0.005833 0.016815 -0.054036
6.50195 11.60659 0.71000 -0.005782 -0.014138 0.014364
6.47267 5.80435 4.79163 0.004299 0.009377 -0.000428
0.75928 11.60623 2.08983 0.002494 -0.007009 0.003926
0.72491 5.78722 3.40285 0.002092 0.005056 0.000226
2.63635 16.65671 5.69992 -0.112543 0.221190 -0.754846
6.50130 7.79061 6.11627 0.004923 -0.000831 -0.005034
6.50711 9.71367 10.17614 -0.004011 0.004433 0.004431
0.75347 7.80145 7.51815 0.006431 -0.007897 0.010107
0.76176 9.77999 8.80291 -0.003372 -0.033235 -0.002858
6.51679 13.59567 10.29450 -0.186924 0.015121 0.061344
0.75503 13.65273 8.93888 0.060211 1.661186 -0.759986
6.51507 11.75189 6.09042 -0.014573 -0.007447 0.005082
6.47262 5.78535 10.21736 0.004291 0.004445 -0.006911
0.76182 11.76746 7.50311 -0.019979 -0.129736 -0.052073
0.72565 5.80815 8.83141 0.004087 0.005922 -0.000678
2.66775 7.77568 0.68376 0.000139 -0.002237 -0.007932
2.67437 9.74368 4.81303 -0.010477 -0.006063 0.006250
4.58452 7.77616 2.09062 -0.000716 -0.004093 0.010247
4.59094 9.70530 3.44294 0.000162 0.000143 0.004390
2.70941 13.64941 4.69713 0.023416 0.363356 0.194970
4.64151 13.63842 3.34882 0.010793 -0.014343 -0.108451
2.68443 11.60346 0.72036 0.007486 -0.002565 0.012104
2.64121 5.79959 4.79086 0.002101 0.006881 -0.003851
4.59977 11.62528 2.11245 0.004421 -0.042530 -0.022642
4.55699 5.78832 3.40153 0.003698 0.008734 0.004145
2.66794 7.78447 6.11598 0.003424 -0.003077 -0.006335
2.67701 9.71406 10.17943 0.001686 0.008332 0.007660
4.58460 7.79487 7.51500 0.004833 -0.001527 0.011743
4.59204 9.76769 8.80329 -0.001250 -0.000069 -0.009870
2.67726 13.59098 10.30884 0.056726 0.027925 0.004354
4.58362 13.67157 8.91405 -0.022459 0.110066 -0.010419
2.68071 11.73004 6.09794 0.006097 0.016907 0.016527
2.64067 5.78507 10.21829 0.004279 0.004546 -0.006151
4.59880 11.75131 7.50103 -0.002118 0.014503 0.015632
4.55643 5.80460 8.83140 0.004008 0.004190 0.001532
4.59556 16.71469 8.02182 0.270495 -0.107371 0.287524
2.69833 15.00051 5.65235 0.370439 0.298113 -0.191714
0.85858 14.92989 2.29324 -0.014728 -0.032353 0.017191
2.55732 4.50243 5.86536 0.002292 -0.002756 0.007617
0.64021 4.47940 2.34119 -0.000625 -0.006214 -0.010912
2.76951 14.91314 0.50071 -0.010106 -0.050618 -0.000216
0.90117 15.14840 8.15376 0.505824 -1.386970 0.609640
2.55651 4.47954 0.44530 -0.001074 -0.003843 0.007647
0.64230 4.52087 7.74509 -0.001545 -0.007041 -0.007870
6.52042 15.05955 5.67852 0.011663 -0.109592 -0.115284
4.71252 14.92825 2.27170 -0.048647 -0.028691 0.083490
6.38837 4.50952 5.86868 0.001399 -0.003333 0.008039
4.47389 4.48056 2.33962 -0.000442 -0.001345 -0.008216
6.60604 14.92661 0.47813 0.027107 -0.036041 -0.001392
4.54348 15.06394 8.04986 -0.003741 0.149289 -0.057228
6.38945 4.48014 0.44474 -0.001320 -0.003061 0.009190
4.47272 4.51619 7.74681 -0.000476 -0.008658 -0.008936
0.09314 15.03084 1.64161 0.001373 0.005441 0.001544
7.14874 4.42561 6.52106 0.001387 -0.006803 -0.002104
1.39863 4.38955 1.68924 0.001453 -0.006125 0.000779
2.00600 15.03044 1.15344 0.011926 0.016033 -0.015214
0.27874 15.84525 7.89001 -0.458670 -0.085699 0.200542
7.14706 4.39228 1.09819 0.002829 -0.007684 -0.002298
1.40365 4.43160 7.09482 0.002337 -0.008365 -0.000184
7.23494 15.73397 5.67455 -0.040961 -0.037906 -0.082139
3.93299 15.03561 1.63482 0.019468 0.007783 0.030193
3.31661 4.41807 6.51851 0.003615 -0.006456 -0.002037
5.23171 4.39143 1.68662 0.001002 -0.005537 0.003236
5.84285 15.02985 1.13711 0.000245 0.020654 -0.018897
3.31520 4.39061 1.09711 0.002021 -0.006259 0.000060
5.23367 4.43026 7.09543 0.002620 -0.009122 0.000766
3.48128 18.49200 6.94770 0.022188 -1.174065 -0.021764
3.55772 17.38372 6.89824 -0.478286 -0.456888 0.233441
6.15784 17.07813 7.81890 -0.146947 -0.075012 0.003673
2.77699 17.24016 4.18435 0.242777 -0.553669 0.927675
4.26102 17.23912 9.49362 0.064146 -0.032624 0.074960
1.07607 16.92280 5.97639 -0.758961 0.131381 0.035370
3.28687 20.04655 7.19555 0.453172 -0.352264 -0.586198
4.35603 19.28812 5.79859 0.094974 1.560066 -0.163090
-----------------------------------------------------------------------------------
total drift: -0.016828 -0.016778 0.014042
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.5724763389 eV
energy without entropy= -443.5369618248 energy(sigma->0) = -443.56063817
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.711
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.704 0.921 0.163 1.789
6 0.710 0.928 0.152 1.790
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 0.934 0.460 2.021
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 0.927 0.153 1.791
17 0.704 0.901 0.151 1.756
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 1.786
27 0.710 0.923 0.152 1.785
28 0.726 0.941 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 0.703 0.913 0.171 1.788
38 0.725 0.921 0.056 1.702
39 0.706 0.917 0.149 1.773
40 0.725 0.918 0.055 1.699
41 0.706 0.915 0.149 1.771
42 0.628 0.950 0.479 2.058
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 2.942 0.008 4.187
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 0.147 0.006 0.000 0.153
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 0.123 0.004 0.000 0.127
74 0.966 2.242 0.007 3.216
75 1.472 3.752 0.005 5.229
76 1.475 3.736 0.005 5.216
77 1.474 3.751 0.006 5.230
78 1.471 3.765 0.005 5.240
79 1.497 3.567 0.001 5.066
80 1.500 3.570 0.001 5.071
--------------------------------------------------
tot 61.80 110.30 4.97 177.07
total amount of memory used by VASP MPI-rank0 810228. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9213. 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): 866.778
User time (sec): 864.642
System time (sec): 2.136
Elapsed time (sec): 866.846
Maximum memory used (kb): 1584104.
Average memory used (kb): N/A
Minor page faults: 185634
Major page faults: 0
Voluntary context switches: 9325