iterations/neb0_image03_iter44_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 18:05:21
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 4 2.36 25 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 0.437- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.104 0.538 0.308- 44 1.68 9 2.35 26 2.36 5 2.36
7 0.850 0.459 0.065- 13 2.34 16 2.36 9 2.37 30 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.332 0.657 0.529- 76 1.60 78 1.62 43 1.63 74 1.68
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 1 2.36 35 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 12 2.37 32 2.37 21 2.39
15 0.100 0.387 0.812- 33 2.36 13 2.36 14 2.36 20 2.38
16 0.850 0.538 0.949- 55 1.68 7 2.36 37 2.36 17 2.36
17 0.101 0.542 0.823- 48 1.63 36 2.35 16 2.36 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.40
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 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.540 0.434- 43 1.65 27 2.36 6 2.36 38 2.37
27 0.606 0.538 0.309- 52 1.68 26 2.36 30 2.36 5 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.194- 25 2.34 27 2.36 28 2.37 7 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.37
36 0.348 0.537 0.951- 47 1.68 28 2.34 37 2.35 17 2.35
37 0.597 0.540 0.824- 56 1.64 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.563- 23 2.37 26 2.37 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 0.597 0.659 0.743- 77 1.60 75 1.61 56 1.63 74 1.67
43 0.356 0.593 0.522- 11 1.63 26 1.65
44 0.111 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 0.363 0.589 0.047- 62 1.01 36 1.68
48 0.129 0.599 0.754- 63 0.98 17 1.63
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.853 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.595 0.594 0.743- 42 1.63 37 1.64
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 0.263 0.594 0.106- 47 1.01
63 0.031 0.622 0.734- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.184 0.175 0.655- 50 1.01
66 0.942 0.622 0.520- 51 0.98
67 0.513 0.594 0.152- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 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 0.441 0.727 0.650- 74 1.11
74 0.453 0.683 0.643- 73 1.11 42 1.67 11 1.68
75 0.797 0.675 0.720- 42 1.61
76 0.362 0.680 0.393- 11 1.60
77 0.561 0.680 0.879- 42 1.60
78 0.126 0.668 0.549- 11 1.62
79 0.451 0.784 0.644-
80 0.578 0.767 0.515-
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)
0.848374730 0.307096330 0.063001350
0.848909260 0.385153270 0.444840920
0.098353760 0.307013890 0.192959110
0.098666360 0.383197450 0.317814660
0.855707110 0.541215840 0.436682920
0.103671460 0.537599960 0.307721380
0.849962220 0.458809590 0.064642590
0.845060600 0.229352030 0.442162840
0.099815150 0.458563960 0.193313320
0.094927290 0.228588540 0.313920900
0.331990870 0.656932550 0.529250060
0.848797950 0.307683290 0.564542450
0.849112010 0.383653460 0.939158950
0.098865940 0.308196900 0.693817350
0.099576020 0.386502990 0.812297410
0.849844280 0.537618580 0.948572650
0.101441600 0.542323040 0.822964610
0.850184540 0.464075340 0.562632110
0.845036830 0.228534140 0.942709700
0.099155590 0.465459880 0.693407760
0.095140680 0.229382850 0.814888490
0.348388610 0.307086390 0.063029140
0.348776860 0.385394250 0.444801410
0.598369840 0.307054340 0.192880340
0.599000650 0.383218350 0.317836630
0.354573170 0.539910450 0.433700290
0.606149590 0.538425430 0.308579600
0.350292900 0.458393520 0.066242700
0.345044870 0.229162260 0.442022130
0.600866220 0.459009040 0.194291210
0.595080510 0.228702240 0.313953830
0.348619860 0.307682580 0.564224940
0.349479960 0.383702920 0.939594280
0.598590110 0.307945020 0.693591040
0.599049730 0.385909210 0.812122900
0.348466680 0.536658950 0.951323550
0.596730980 0.539503200 0.824260870
0.349075520 0.464173550 0.562871650
0.345107240 0.228496160 0.942770710
0.599597640 0.464284430 0.692263920
0.595074800 0.229285200 0.814787830
0.596685910 0.658837000 0.743216530
0.355630930 0.593141490 0.522104580
0.111476950 0.589715100 0.211735600
0.334049830 0.177842810 0.541120220
0.083733580 0.176865300 0.215980210
0.362720190 0.588689450 0.046694840
0.129347660 0.598721280 0.753849140
0.333862490 0.176909490 0.041070570
0.084069270 0.178532220 0.714496420
0.853422810 0.593764060 0.526376850
0.614203360 0.590054490 0.211556640
0.833872450 0.178094870 0.541396450
0.584043770 0.177020700 0.215923940
0.861557040 0.589600830 0.044774460
0.594958360 0.594462020 0.743398760
0.833982380 0.176947850 0.040987870
0.583956400 0.178325270 0.714733060
0.011788300 0.593321440 0.151249300
0.933152070 0.174785200 0.601544090
0.182765700 0.173367840 0.155840600
0.262553070 0.593648530 0.106067510
0.031183580 0.622234390 0.734311750
0.932962880 0.173469260 0.101193580
0.183509850 0.175030370 0.654520700
0.941878100 0.621835260 0.520309630
0.513260680 0.593852640 0.152216960
0.433242840 0.174469290 0.601302250
0.683010570 0.173532940 0.155733460
0.761948370 0.594118930 0.104998610
0.432880350 0.173463700 0.101232830
0.683303130 0.174932630 0.654652020
0.441048560 0.726868390 0.649899650
0.452898760 0.683253530 0.642727070
0.796786340 0.675019840 0.720414860
0.362003250 0.679862690 0.393450000
0.560508090 0.680067220 0.879472970
0.125615120 0.668246770 0.548611170
0.451054860 0.783828540 0.643830130
0.578184800 0.766749300 0.514805580
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)
0.84837473 0.30709633 0.06300135
0.84890926 0.38515327 0.44484092
0.09835376 0.30701389 0.19295911
0.09866636 0.38319745 0.31781466
0.85570711 0.54121584 0.43668292
0.10367146 0.53759996 0.30772138
0.84996222 0.45880959 0.06464259
0.84506060 0.22935203 0.44216284
0.09981515 0.45856396 0.19331332
0.09492729 0.22858854 0.31392090
0.33199087 0.65693255 0.52925006
0.84879795 0.30768329 0.56454245
0.84911201 0.38365346 0.93915895
0.09886594 0.30819690 0.69381735
0.09957602 0.38650299 0.81229741
0.84984428 0.53761858 0.94857265
0.10144160 0.54232304 0.82296461
0.85018454 0.46407534 0.56263211
0.84503683 0.22853414 0.94270970
0.09915559 0.46545988 0.69340776
0.09514068 0.22938285 0.81488849
0.34838861 0.30708639 0.06302914
0.34877686 0.38539425 0.44480141
0.59836984 0.30705434 0.19288034
0.59900065 0.38321835 0.31783663
0.35457317 0.53991045 0.43370029
0.60614959 0.53842543 0.30857960
0.35029290 0.45839352 0.06624270
0.34504487 0.22916226 0.44202213
0.60086622 0.45900904 0.19429121
0.59508051 0.22870224 0.31395383
0.34861986 0.30768258 0.56422494
0.34947996 0.38370292 0.93959428
0.59859011 0.30794502 0.69359104
0.59904973 0.38590921 0.81212290
0.34846668 0.53665895 0.95132355
0.59673098 0.53950320 0.82426087
0.34907552 0.46417355 0.56287165
0.34510724 0.22849616 0.94277071
0.59959764 0.46428443 0.69226392
0.59507480 0.22928520 0.81478783
0.59668591 0.65883700 0.74321653
0.35563093 0.59314149 0.52210458
0.11147695 0.58971510 0.21173560
0.33404983 0.17784281 0.54112022
0.08373358 0.17686530 0.21598021
0.36272019 0.58868945 0.04669484
0.12934766 0.59872128 0.75384914
0.33386249 0.17690949 0.04107057
0.08406927 0.17853222 0.71449642
0.85342281 0.59376406 0.52637685
0.61420336 0.59005449 0.21155664
0.83387245 0.17809487 0.54139645
0.58404377 0.17702070 0.21592394
0.86155704 0.58960083 0.04477446
0.59495836 0.59446202 0.74339876
0.83398238 0.17694785 0.04098787
0.58395640 0.17832527 0.71473306
0.01178830 0.59332144 0.15124930
0.93315207 0.17478520 0.60154409
0.18276570 0.17336784 0.15584060
0.26255307 0.59364853 0.10606751
0.03118358 0.62223439 0.73431175
0.93296288 0.17346926 0.10119358
0.18350985 0.17503037 0.65452070
0.94187810 0.62183526 0.52030963
0.51326068 0.59385264 0.15221696
0.43324284 0.17446929 0.60130225
0.68301057 0.17353294 0.15573346
0.76194837 0.59411893 0.10499861
0.43288035 0.17346370 0.10123283
0.68330313 0.17493263 0.65465202
0.44104856 0.72686839 0.64989965
0.45289876 0.68325353 0.64272707
0.79678634 0.67501984 0.72041486
0.36200325 0.67986269 0.39345000
0.56050809 0.68006722 0.87947297
0.12561512 0.66824677 0.54861117
0.45105486 0.78382854 0.64383013
0.57818480 0.76674930 0.51480558
position of ions in cartesian coordinates (Angst):
6.50118039 7.77758307 0.68276201
6.50527655 9.75446875 4.82085671
0.75369470 7.77549518 2.09114804
0.75609018 9.70493526 3.44424010
6.55736915 13.70694061 4.73244634
0.79444477 13.61536411 3.33485660
6.51334549 11.61990344 0.70054855
6.47578388 5.80861538 4.79183366
0.76489348 11.61368256 2.09498671
0.72743732 5.78927908 3.40204241
2.54407924 16.63760515 5.73562051
6.50442357 7.79244854 6.11809331
6.50683024 9.71648426 10.17790972
0.75761958 7.80545633 7.51907901
0.76306100 9.78865203 8.80307823
6.51244170 13.61583568 10.27992844
0.77735712 13.73498178 8.91868145
6.51504915 11.75326488 6.09739046
6.47560173 5.78790134 10.21639012
0.75983920 11.78833001 7.51464018
0.72907254 5.80939594 8.83115844
2.66973676 7.77733133 0.68306318
2.67271196 9.76057185 4.82042853
4.58536792 7.77651963 2.09029439
4.59020188 9.70546458 3.44447820
2.71712966 13.67388004 4.70012280
4.64498492 13.63627013 3.34415736
2.68432952 11.60936597 0.71788936
2.64411334 5.80380923 4.79030875
4.60449793 11.62495475 2.10558436
4.56016146 5.79215867 3.40239928
2.67150885 7.79243056 6.11465237
2.67809988 9.71773689 10.18262751
4.58705587 7.79907717 7.51662643
4.59057799 9.77361383 8.80118702
2.67033502 13.59153190 10.30974066
4.57280917 13.66356594 8.93272936
2.67500062 11.75575216 6.09998642
2.64459129 5.78693945 10.21705130
4.59477668 11.75856033 7.50224409
4.56011770 5.80692283 8.83006756
4.57246380 16.68583763 8.05443077
2.72523538 15.02202000 5.65818308
0.85425902 14.93524257 2.29463375
2.55985725 4.50408257 5.86426052
0.64165880 4.47932596 2.34063369
2.77956109 14.90926675 0.50604412
0.99120405 15.16333488 8.16965913
2.55842165 4.48044513 0.44509245
0.64423122 4.52154271 7.74318347
6.53986434 15.03778734 5.70448278
4.70670177 14.94383802 2.29269431
6.39004797 4.51046630 5.86725409
4.47558581 4.48326165 2.34002388
6.60219775 14.93234854 0.48523246
4.55922541 15.05546401 8.05640565
6.39089038 4.48141664 0.44419620
4.47491629 4.51630145 7.74574800
0.09033492 15.02657745 1.63912799
7.15083763 4.42664493 6.51908970
1.40055184 4.39074859 1.68888510
2.01197043 15.03486140 1.14948118
0.23896289 15.75883261 7.95792736
7.14938785 4.39331717 1.09666114
1.40625433 4.43285416 7.09321100
7.21770607 15.74872416 5.63873074
3.93316792 15.04003073 1.64961477
3.31998321 4.41864413 6.51646882
5.23397830 4.39492995 1.68772400
5.83888655 15.04677484 1.13789724
3.31720541 4.39317636 1.09708650
5.23622022 4.43037877 7.09463415
3.37979922 18.40881422 7.04313148
3.47060849 17.30421555 6.96540037
6.10585340 17.09568747 7.80732315
2.77406711 17.21833846 4.26391995
4.29522954 17.22351843 9.53107724
0.96260123 16.92415135 5.94544189
3.45647850 19.85139837 6.97735451
4.43068794 19.41884612 5.57908192
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2354
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) : 0.2099490E+04 (-0.1160008E+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 = 22471.34128363
-Hartree energ DENC = -36652.94098367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.83179296
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01342634
eigenvalues EBANDS = -528.84259818
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2099.49027396 eV
energy without entropy = 2099.47684762 energy(sigma->0) = 2099.48579851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2238587E+04 (-0.2148716E+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 = 22471.34128363
-Hartree energ DENC = -36652.94098367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.83179296
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00709174
eigenvalues EBANDS = -2767.42348661
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.09694907 eV
energy without entropy = -139.10404081 energy(sigma->0) = -139.09931298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3248661E+03 (-0.3191031E+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 = 22471.34128363
-Hartree energ DENC = -36652.94098367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.83179296
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03271666
eigenvalues EBANDS = -3092.24975564
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.96302650 eV
energy without entropy = -463.93030984 energy(sigma->0) = -463.95212095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1286017E+02 (-0.1281505E+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 = 22471.34128363
-Hartree energ DENC = -36652.94098367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.83179296
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03198200
eigenvalues EBANDS = -3105.11066030
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.82319650 eV
energy without entropy = -476.79121450 energy(sigma->0) = -476.81253583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4567661E+00 (-0.4565001E+00)
number of electron 325.9999639 magnetization
augmentation part 12.3224110 magnetization
Broyden mixing:
rms(total) = 0.43316E+01 rms(broyden)= 0.43286E+01
rms(prec ) = 0.45329E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.34128363
-Hartree energ DENC = -36652.94098367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.83179296
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03200168
eigenvalues EBANDS = -3105.56740670
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.27996258 eV
energy without entropy = -477.24796090 energy(sigma->0) = -477.26929536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2411216E+02 (-0.1471859E+02)
number of electron 325.9999739 magnetization
augmentation part 7.9021140 magnetization
Broyden mixing:
rms(total) = 0.42468E+01 rms(broyden)= 0.42446E+01
rms(prec ) = 0.46575E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5189
0.5189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.34128363
-Hartree energ DENC = -37043.82118957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.93366901
PAW double counting = 19980.10995604 -19311.62458414
entropy T*S EENTRO = 0.01913160
eigenvalues EBANDS = -2711.00794001
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.16779923 eV
energy without entropy = -453.18693083 energy(sigma->0) = -453.17417643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.6362380E+00 (-0.8351491E+01)
number of electron 325.9999669 magnetization
augmentation part 9.6019031 magnetization
Broyden mixing:
rms(total) = 0.21946E+01 rms(broyden)= 0.21912E+01
rms(prec ) = 0.23297E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7558
1.1588 0.3528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.34128363
-Hartree energ DENC = -37078.04252112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.53826891
PAW double counting = 23452.46114842 -22782.11554420
entropy T*S EENTRO = -0.02397463
eigenvalues EBANDS = -2677.84457246
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.80403724 eV
energy without entropy = -453.78006262 energy(sigma->0) = -453.79604570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.6410862E+01 (-0.9892191E+00)
number of electron 325.9999675 magnetization
augmentation part 9.6334717 magnetization
Broyden mixing:
rms(total) = 0.13699E+01 rms(broyden)= 0.13698E+01
rms(prec ) = 0.15037E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1134
0.3922 0.9550 1.9930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.34128363
-Hartree energ DENC = -37126.88078728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.36064265
PAW double counting = 29055.16323737 -28385.77390999
entropy T*S EENTRO = -0.01540444
eigenvalues EBANDS = -2626.47011167
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.39317553 eV
energy without entropy = -447.37777109 energy(sigma->0) = -447.38804072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.4505205E+00 (-0.2055034E+01)
number of electron 325.9999724 magnetization
augmentation part 8.8417184 magnetization
Broyden mixing:
rms(total) = 0.11907E+01 rms(broyden)= 0.11803E+01
rms(prec ) = 0.12461E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8783
1.9723 0.9668 0.3844 0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.34128363
-Hartree energ DENC = -37153.89561095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.63786652
PAW double counting = 34922.31156264 -34253.99669816
entropy T*S EENTRO = 0.01885124
eigenvalues EBANDS = -2604.24178414
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.94265502 eV
energy without entropy = -446.96150626 energy(sigma->0) = -446.94893877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.8011411E+00 (-0.4004046E+00)
number of electron 325.9999723 magnetization
augmentation part 8.8161285 magnetization
Broyden mixing:
rms(total) = 0.10720E+01 rms(broyden)= 0.10713E+01
rms(prec ) = 0.11252E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8412
1.9116 0.9665 0.3917 0.4682 0.4682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.34128363
-Hartree energ DENC = -37154.91408729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.62057637
PAW double counting = 34979.87546874 -34311.34019038
entropy T*S EENTRO = 0.02909699
eigenvalues EBANDS = -2602.63553623
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.14151396 eV
energy without entropy = -446.17061095 energy(sigma->0) = -446.15121296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.5690551E+00 (-0.3799913E-01)
number of electron 325.9999723 magnetization
augmentation part 8.8505779 magnetization
Broyden mixing:
rms(total) = 0.95392E+00 rms(broyden)= 0.95363E+00
rms(prec ) = 0.10109E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9418
1.6226 1.1624 1.1624 0.9210 0.3929 0.3895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.34128363
-Hartree energ DENC = -37153.37170439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.40534416
PAW double counting = 34601.72375636 -33932.85220740
entropy T*S EENTRO = 0.01029170
eigenvalues EBANDS = -2603.71109715
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57245889 eV
energy without entropy = -445.58275059 energy(sigma->0) = -445.57588946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.1037991E+01 (-0.3115612E+00)
number of electron 325.9999672 magnetization
augmentation part 9.6613629 magnetization
Broyden mixing:
rms(total) = 0.11183E+01 rms(broyden)= 0.11061E+01
rms(prec ) = 0.12313E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9495
2.2426 0.8241 0.8241 1.0033 1.0033 0.3745 0.3745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.34128363
-Hartree energ DENC = -37155.58947896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.53156062
PAW double counting = 33424.80817507 -32755.04826664
entropy T*S EENTRO = 0.01582286
eigenvalues EBANDS = -2600.47543840
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.53446761 eV
energy without entropy = -444.55029048 energy(sigma->0) = -444.53974190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.6404644E-01 (-0.1362524E+01)
number of electron 325.9999718 magnetization
augmentation part 8.9381942 magnetization
Broyden mixing:
rms(total) = 0.59209E+00 rms(broyden)= 0.57584E+00
rms(prec ) = 0.62904E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8852
2.3350 1.0408 1.0408 0.6672 0.6672 0.5970 0.3648 0.3690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.34128363
-Hartree energ DENC = -37157.40039166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14683935
PAW double counting = 34738.77041128 -34069.30827596
entropy T*S EENTRO = 0.00324616
eigenvalues EBANDS = -2600.03350105
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.59851405 eV
energy without entropy = -444.60176021 energy(sigma->0) = -444.59959611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.4118516E+00 (-0.2864747E-01)
number of electron 325.9999714 magnetization
augmentation part 8.9905959 magnetization
Broyden mixing:
rms(total) = 0.34089E+00 rms(broyden)= 0.34064E+00
rms(prec ) = 0.37823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9585
2.3553 1.3164 1.3164 1.0112 0.7424 0.5686 0.5686 0.3737 0.3737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.34128363
-Hartree energ DENC = -37160.88754860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06416438
PAW double counting = 34616.51456101 -33946.93587090
entropy T*S EENTRO = -0.02201175
eigenvalues EBANDS = -2596.14311441
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18666244 eV
energy without entropy = -444.16465069 energy(sigma->0) = -444.17932519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2315218E-03 (-0.1589350E+00)
number of electron 325.9999690 magnetization
augmentation part 9.3885821 magnetization
Broyden mixing:
rms(total) = 0.54363E+00 rms(broyden)= 0.53680E+00
rms(prec ) = 0.58940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9932
2.3587 1.5599 1.5599 0.9255 0.8815 0.8815 0.5056 0.5056 0.3771 0.3771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.34128363
-Hartree energ DENC = -37165.05890786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93560356
PAW double counting = 34621.79923304 -33952.11457196
entropy T*S EENTRO = -0.07013471
eigenvalues EBANDS = -2591.90127386
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18689396 eV
energy without entropy = -444.11675925 energy(sigma->0) = -444.16351573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.4844792E-01 (-0.8579737E-01)
number of electron 325.9999709 magnetization
augmentation part 9.0993547 magnetization
Broyden mixing:
rms(total) = 0.17005E+00 rms(broyden)= 0.16157E+00
rms(prec ) = 0.17789E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0406
2.4932 1.8419 1.8419 0.9070 0.9070 0.8603 0.8603 0.4903 0.4903 0.3773
0.3773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.34128363
-Hartree energ DENC = -37168.17073252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20223642
PAW double counting = 34858.62090315 -34189.05898859
entropy T*S EENTRO = -0.01942327
eigenvalues EBANDS = -2588.93559907
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13844605 eV
energy without entropy = -444.11902277 energy(sigma->0) = -444.13197162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1211824E-01 (-0.1972419E-02)
number of electron 325.9999704 magnetization
augmentation part 9.1705632 magnetization
Broyden mixing:
rms(total) = 0.47856E-01 rms(broyden)= 0.46879E-01
rms(prec ) = 0.51411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0614
2.2916 2.2916 1.5071 1.5071 0.9555 0.9555 0.7362 0.7362 0.5004 0.5004
0.3776 0.3776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.34128363
-Hartree energ DENC = -37173.01400076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32137134
PAW double counting = 34953.91490155 -34284.36796326
entropy T*S EENTRO = -0.04116463
eigenvalues EBANDS = -2584.18686636
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15056428 eV
energy without entropy = -444.10939965 energy(sigma->0) = -444.13684274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1347036E-01 (-0.9781747E-03)
number of electron 325.9999700 magnetization
augmentation part 9.2297597 magnetization
Broyden mixing:
rms(total) = 0.17092E+00 rms(broyden)= 0.17021E+00
rms(prec ) = 0.18823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0536
2.3678 2.3678 1.6042 1.6042 0.8847 0.8847 0.7736 0.7314 0.7314 0.4959
0.4959 0.3774 0.3774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.34128363
-Hartree energ DENC = -37174.11850418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31754382
PAW double counting = 34912.51924120 -34242.94478221
entropy T*S EENTRO = -0.05898170
eigenvalues EBANDS = -2583.10170941
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16403465 eV
energy without entropy = -444.10505294 energy(sigma->0) = -444.14437408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.1615718E-01 (-0.6988178E-03)
number of electron 325.9999706 magnetization
augmentation part 9.1403767 magnetization
Broyden mixing:
rms(total) = 0.40276E-01 rms(broyden)= 0.35907E-01
rms(prec ) = 0.39638E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0896
2.6824 2.6824 1.4372 1.4372 1.0131 1.0131 0.9031 0.9031 0.7207 0.7207
0.4931 0.4931 0.3774 0.3774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.34128363
-Hartree energ DENC = -37174.63289137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38688864
PAW double counting = 34965.45977560 -34295.91557263
entropy T*S EENTRO = -0.02880091
eigenvalues EBANDS = -2582.64043463
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14787747 eV
energy without entropy = -444.11907656 energy(sigma->0) = -444.13827716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1003208E-01 (-0.1917864E-03)
number of electron 325.9999704 magnetization
augmentation part 9.1678785 magnetization
Broyden mixing:
rms(total) = 0.29901E-01 rms(broyden)= 0.29709E-01
rms(prec ) = 0.33355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0929
2.9768 2.2836 1.4627 1.4627 1.1724 1.1270 1.1270 0.8178 0.8178 0.7011
0.7011 0.4940 0.4940 0.3774 0.3774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.34128363
-Hartree energ DENC = -37175.81598418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39123600
PAW double counting = 34966.76814149 -34297.22940875
entropy T*S EENTRO = -0.04004721
eigenvalues EBANDS = -2581.45500474
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15790955 eV
energy without entropy = -444.11786234 energy(sigma->0) = -444.14456048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.2706816E-03 (-0.4762893E-04)
number of electron 325.9999705 magnetization
augmentation part 9.1591606 magnetization
Broyden mixing:
rms(total) = 0.99361E-02 rms(broyden)= 0.98175E-02
rms(prec ) = 0.11353E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0907
2.7845 2.1726 2.1726 1.4481 1.4481 0.9588 0.9588 0.9503 0.4941 0.4941
0.6963 0.6963 0.7105 0.7105 0.3774 0.3774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.34128363
-Hartree energ DENC = -37176.40289580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41003071
PAW double counting = 34979.54548295 -34310.01536430
entropy T*S EENTRO = -0.03650922
eigenvalues EBANDS = -2580.88208240
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15818023 eV
energy without entropy = -444.12167101 energy(sigma->0) = -444.14601049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1419665E-02 (-0.1602206E-04)
number of electron 325.9999705 magnetization
augmentation part 9.1579227 magnetization
Broyden mixing:
rms(total) = 0.65248E-02 rms(broyden)= 0.64846E-02
rms(prec ) = 0.75047E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1351
2.7547 2.6700 2.3430 1.3354 1.3354 1.1050 1.1050 0.9514 0.9514 0.8131
0.8131 0.6881 0.6881 0.3774 0.3774 0.4940 0.4940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.34128363
-Hartree energ DENC = -37176.79757069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41044830
PAW double counting = 34974.41752783 -34304.88997570
entropy T*S EENTRO = -0.03573708
eigenvalues EBANDS = -2580.48745039
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15959989 eV
energy without entropy = -444.12386281 energy(sigma->0) = -444.14768753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1178407E-02 (-0.1927273E-04)
number of electron 325.9999705 magnetization
augmentation part 9.1513990 magnetization
Broyden mixing:
rms(total) = 0.90766E-02 rms(broyden)= 0.89157E-02
rms(prec ) = 0.99391E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1824
3.0190 3.0190 2.4562 1.4661 1.4661 1.4925 0.9824 0.9824 0.9016 0.8185
0.7698 0.7698 0.6984 0.6984 0.4939 0.4939 0.3774 0.3774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.34128363
-Hartree energ DENC = -37177.34924249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42196487
PAW double counting = 34976.20397500 -34306.67982642
entropy T*S EENTRO = -0.03319181
eigenvalues EBANDS = -2579.94761528
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16077830 eV
energy without entropy = -444.12758649 energy(sigma->0) = -444.14971436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.8839333E-03 (-0.1523747E-04)
number of electron 325.9999705 magnetization
augmentation part 9.1512117 magnetization
Broyden mixing:
rms(total) = 0.76772E-02 rms(broyden)= 0.76743E-02
rms(prec ) = 0.84639E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2162
4.1241 2.7030 2.1609 1.6612 1.4947 1.4947 0.9514 0.9514 0.9717 0.9717
0.4940 0.4940 0.3774 0.3774 0.9198 0.6948 0.6948 0.7850 0.7850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.34128363
-Hartree energ DENC = -37177.91317657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42839310
PAW double counting = 34978.15694864 -34308.63368540
entropy T*S EENTRO = -0.03346802
eigenvalues EBANDS = -2579.38983182
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16166223 eV
energy without entropy = -444.12819422 energy(sigma->0) = -444.15050623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.2387889E-03 (-0.3757922E-05)
number of electron 325.9999705 magnetization
augmentation part 9.1517796 magnetization
Broyden mixing:
rms(total) = 0.63181E-02 rms(broyden)= 0.63164E-02
rms(prec ) = 0.68957E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2499
4.3039 2.8215 2.1764 2.1764 1.4366 1.4366 1.0985 1.0985 0.9906 0.9906
0.4940 0.4940 0.3774 0.3774 0.8646 0.8646 0.8046 0.8046 0.6935 0.6935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.34128363
-Hartree energ DENC = -37178.14997821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42853496
PAW double counting = 34979.51940589 -34309.99644991
entropy T*S EENTRO = -0.03372494
eigenvalues EBANDS = -2579.15284664
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16190102 eV
energy without entropy = -444.12817608 energy(sigma->0) = -444.15065937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1918766E-03 (-0.6769926E-05)
number of electron 325.9999705 magnetization
augmentation part 9.1540138 magnetization
Broyden mixing:
rms(total) = 0.25653E-02 rms(broyden)= 0.25343E-02
rms(prec ) = 0.27485E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2997
5.5601 2.5147 2.5147 2.1088 1.3902 1.3902 1.0484 1.0484 1.2346 0.9872
0.9872 0.4940 0.4940 0.3774 0.3774 0.6945 0.6945 0.8471 0.8471 0.8421
0.8421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.34128363
-Hartree energ DENC = -37178.22627754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42409835
PAW double counting = 34976.22106067 -34306.69562124
entropy T*S EENTRO = -0.03433195
eigenvalues EBANDS = -2579.07417902
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16209290 eV
energy without entropy = -444.12776095 energy(sigma->0) = -444.15064892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.1074430E-03 (-0.9726820E-06)
number of electron 325.9999705 magnetization
augmentation part 9.1529588 magnetization
Broyden mixing:
rms(total) = 0.45779E-02 rms(broyden)= 0.45745E-02
rms(prec ) = 0.50387E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3590
6.3554 2.5972 2.5295 2.5295 1.4380 1.4380 1.4143 1.0938 1.0938 1.1548
0.9660 0.9660 0.4940 0.4940 0.3774 0.3774 0.6946 0.6946 0.8047 0.8047
0.7903 0.7903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.34128363
-Hartree energ DENC = -37178.31928920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42610319
PAW double counting = 34976.74121170 -34307.21578536
entropy T*S EENTRO = -0.03392281
eigenvalues EBANDS = -2578.98367569
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16220034 eV
energy without entropy = -444.12827753 energy(sigma->0) = -444.15089274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.3588890E-04 (-0.1508661E-05)
number of electron 325.9999705 magnetization
augmentation part 9.1549450 magnetization
Broyden mixing:
rms(total) = 0.62704E-03 rms(broyden)= 0.43581E-03
rms(prec ) = 0.48659E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3567
6.7836 3.0449 2.4036 1.8868 1.8868 1.4661 1.4661 1.0397 1.0397 0.9785
0.9785 0.4940 0.4940 0.3774 0.3774 0.6943 0.6943 0.8570 0.8570 0.9398
0.8379 0.8379 0.7680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.34128363
-Hartree energ DENC = -37178.35618097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42394849
PAW double counting = 34975.15612020 -34305.62925054
entropy T*S EENTRO = -0.03472588
eigenvalues EBANDS = -2578.94530537
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16223623 eV
energy without entropy = -444.12751035 energy(sigma->0) = -444.15066094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.3358055E-04 (-0.4324683E-06)
number of electron 325.9999705 magnetization
augmentation part 9.1553598 magnetization
Broyden mixing:
rms(total) = 0.10899E-02 rms(broyden)= 0.10779E-02
rms(prec ) = 0.11842E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3764
6.9077 2.9316 2.2313 2.2313 1.9764 1.5200 1.5200 1.0977 1.0977 0.4940
0.4940 0.3774 0.3774 1.0656 1.0656 1.0212 1.0212 1.0241 0.6941 0.6941
0.7942 0.7942 0.8009 0.8009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.34128363
-Hartree energ DENC = -37178.36261947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42293822
PAW double counting = 34974.11531672 -34304.58800028
entropy T*S EENTRO = -0.03484919
eigenvalues EBANDS = -2578.93821363
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16226981 eV
energy without entropy = -444.12742062 energy(sigma->0) = -444.15065341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1851576E-04 (-0.2291260E-06)
number of electron 325.9999705 magnetization
augmentation part 9.1556092 magnetization
Broyden mixing:
rms(total) = 0.14502E-02 rms(broyden)= 0.14483E-02
rms(prec ) = 0.15988E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3835
7.1736 2.8295 2.8295 2.4243 1.4653 1.4653 1.5469 1.0608 1.0608 1.1141
1.1141 0.4940 0.4940 0.3774 0.3774 1.0126 1.0126 1.1572 0.6943 0.6943
0.8135 0.8135 0.9588 0.8022 0.8022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.34128363
-Hartree energ DENC = -37178.38015354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42268304
PAW double counting = 34974.01467108 -34304.48725700
entropy T*S EENTRO = -0.03492309
eigenvalues EBANDS = -2578.92046665
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16228833 eV
energy without entropy = -444.12736524 energy(sigma->0) = -444.15064730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1394767E-04 (-0.7667162E-07)
number of electron 325.9999705 magnetization
augmentation part 9.1553459 magnetization
Broyden mixing:
rms(total) = 0.83325E-03 rms(broyden)= 0.83155E-03
rms(prec ) = 0.91523E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4106
7.4346 2.8699 2.6587 2.6587 1.9531 1.4739 1.4739 1.3273 1.3273 1.1058
1.1058 1.0285 1.0285 0.4940 0.4940 0.3774 0.3774 0.6943 0.6943 0.9933
0.9933 0.8109 0.8109 0.9197 0.7853 0.7853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.34128363
-Hartree energ DENC = -37178.39022020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42279427
PAW double counting = 34974.31670758 -34304.78926898
entropy T*S EENTRO = -0.03481567
eigenvalues EBANDS = -2578.91065711
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16230227 eV
energy without entropy = -444.12748661 energy(sigma->0) = -444.15069705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1218585E-04 (-0.1173840E-06)
number of electron 325.9999705 magnetization
augmentation part 9.1548099 magnetization
Broyden mixing:
rms(total) = 0.38269E-03 rms(broyden)= 0.36070E-03
rms(prec ) = 0.40002E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4105
7.4991 3.0132 3.0132 2.3634 2.1430 1.4915 1.4915 1.2641 1.2641 1.0762
1.0762 1.1396 1.1396 0.4940 0.4940 0.3774 0.3774 0.9974 0.9974 0.6943
0.6943 0.8038 0.8038 0.8953 0.8835 0.7976 0.7976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.34128363
-Hartree energ DENC = -37178.40432074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42328422
PAW double counting = 34974.83010600 -34305.30297399
entropy T*S EENTRO = -0.03462129
eigenvalues EBANDS = -2578.89694648
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16231446 eV
energy without entropy = -444.12769317 energy(sigma->0) = -444.15077403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.7267652E-05 (-0.3261974E-07)
number of electron 325.9999705 magnetization
augmentation part 9.1548099 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22471.34128363
-Hartree energ DENC = -37178.41438637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42319496
PAW double counting = 34974.74401350 -34305.21684806
entropy T*S EENTRO = -0.03472319
eigenvalues EBANDS = -2578.88673039
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16232173 eV
energy without entropy = -444.12759854 energy(sigma->0) = -444.15074733
--------------------------------------------------------------------------------------------------------
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 -89.7306 2 -89.7575 3 -89.7289 4 -89.7292 5 -89.8505
6 -89.8681 7 -89.5918 8 -90.0713 9 -89.5909 10 -90.0659
11 -90.2835 12 -89.6960 13 -89.7339 14 -89.7070 15 -89.7846
16 -89.8473 17 -89.8353 18 -89.7037 19 -90.0628 20 -89.7154
21 -90.0737 22 -89.7260 23 -89.7701 24 -89.7290 25 -89.7312
26 -89.9714 27 -89.8581 28 -89.5636 29 -90.0767 30 -89.5946
31 -90.0638 32 -89.7024 33 -89.7326 34 -89.7028 35 -89.7747
36 -89.7840 37 -89.9300 38 -89.7276 39 -90.0613 40 -89.7324
41 -90.0714 42 -90.1407 43 -76.5186 44 -76.6747 45 -76.8587
46 -76.8605 47 -76.6065 48 -76.5265 49 -76.8596 50 -76.8601
51 -76.3823 52 -76.6425 53 -76.8509 54 -76.8575 55 -76.6494
56 -76.4479 57 -76.8603 58 -76.8543 59 -39.8690 60 -40.1617
61 -40.1947 62 -39.8265 63 -40.3215 64 -40.1922 65 -40.1647
66 -40.1497 67 -39.8149 68 -40.1697 69 -40.1922 70 -39.8234
71 -40.1939 72 -40.1609 73 -37.4341 74 -67.8429 75 -80.5457
76 -80.3002 77 -80.3326 78 -80.8903 79 -79.3973 80 -78.8520
E-fermi : -0.7584 XC(G=0): -5.5516 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1507 2.00000
2 -24.9149 2.00000
3 -24.3704 2.00000
4 -24.3286 2.00000
5 -23.0348 2.00000
6 -21.5966 2.00000
7 -21.5535 2.00000
8 -21.4605 2.00000
9 -21.0660 2.00000
10 -21.0653 2.00000
11 -21.0617 2.00000
12 -21.0591 2.00000
13 -20.8888 2.00000
14 -20.8655 2.00000
15 -20.8577 2.00000
16 -20.7204 2.00000
17 -20.6583 2.00000
18 -20.6256 2.00000
19 -20.6088 2.00000
20 -20.5644 2.00000
21 -20.5002 2.00000
22 -20.3103 2.00000
23 -15.8347 2.00000
24 -12.2326 2.00000
25 -11.5598 2.00000
26 -11.2367 2.00000
27 -11.1577 2.00000
28 -10.8219 2.00000
29 -10.8132 2.00000
30 -10.6073 2.00000
31 -10.4948 2.00000
32 -10.3153 2.00000
33 -10.2855 2.00000
34 -10.1917 2.00000
35 -10.1775 2.00000
36 -10.0886 2.00000
37 -10.0695 2.00000
38 -9.9602 2.00000
39 -9.9319 2.00000
40 -9.9122 2.00000
41 -9.5902 2.00000
42 -9.5491 2.00000
43 -9.5137 2.00000
44 -9.5017 2.00000
45 -9.3743 2.00000
46 -9.2520 2.00000
47 -9.1738 2.00000
48 -9.0415 2.00000
49 -8.9522 2.00000
50 -8.7575 2.00000
51 -8.7224 2.00000
52 -8.5818 2.00000
53 -8.5474 2.00000
54 -8.3478 2.00000
55 -8.2082 2.00000
56 -8.0156 2.00000
57 -7.9406 2.00000
58 -7.8294 2.00000
59 -7.6874 2.00000
60 -7.6657 2.00000
61 -7.5617 2.00000
62 -7.5165 2.00000
63 -7.4501 2.00000
64 -7.4138 2.00000
65 -7.0222 2.00000
66 -6.9443 2.00000
67 -6.8979 2.00000
68 -6.8731 2.00000
69 -6.8344 2.00000
70 -6.7837 2.00000
71 -6.7565 2.00000
72 -6.7134 2.00000
73 -6.6604 2.00000
74 -6.6336 2.00000
75 -6.5687 2.00000
76 -6.5201 2.00000
77 -6.3938 2.00000
78 -6.2591 2.00000
79 -6.1791 2.00000
80 -6.1198 2.00000
81 -5.8912 2.00000
82 -5.7447 2.00000
83 -5.6850 2.00000
84 -5.6218 2.00000
85 -5.6063 2.00000
86 -5.5845 2.00000
87 -5.5140 2.00000
88 -5.5105 2.00000
89 -5.4450 2.00000
90 -5.4151 2.00000
91 -5.3612 2.00000
92 -5.2500 2.00000
93 -5.2183 2.00000
94 -5.0643 2.00000
95 -5.0079 2.00000
96 -4.9318 2.00000
97 -4.8876 2.00000
98 -4.8819 2.00000
99 -4.8703 2.00000
100 -4.7952 2.00000
101 -4.7309 2.00000
102 -4.6641 2.00000
103 -4.6283 2.00000
104 -4.5874 2.00000
105 -4.5803 2.00000
106 -4.5578 2.00000
107 -4.5182 2.00000
108 -4.5118 2.00000
109 -4.4459 2.00000
110 -4.4389 2.00000
111 -4.3959 2.00000
112 -4.3667 2.00000
113 -4.3169 2.00000
114 -4.3047 2.00000
115 -4.2792 2.00000
116 -4.2574 2.00000
117 -4.1289 2.00000
118 -4.0832 2.00000
119 -3.9977 2.00000
120 -3.9899 2.00000
121 -3.9513 2.00000
122 -3.9480 2.00000
123 -3.8942 2.00000
124 -3.6494 2.00000
125 -3.6132 2.00000
126 -3.5978 2.00000
127 -3.5780 2.00000
128 -3.4990 2.00000
129 -3.4851 2.00000
130 -3.4225 2.00000
131 -3.3877 2.00000
132 -3.3606 2.00000
133 -3.3434 2.00000
134 -3.3290 2.00000
135 -3.1003 2.00000
136 -3.0545 2.00000
137 -3.0201 2.00000
138 -2.5348 2.00000
139 -2.5118 2.00000
140 -2.4332 2.00000
141 -2.3321 2.00000
142 -2.2819 2.00000
143 -2.2069 2.00000
144 -2.2024 2.00000
145 -2.1910 2.00000
146 -2.1640 2.00000
147 -2.1277 2.00000
148 -2.1192 2.00000
149 -2.1007 2.00000
150 -2.0495 2.00000
151 -1.9989 2.00000
152 -1.9427 2.00000
153 -1.9256 2.00000
154 -1.8404 2.00000
155 -1.8205 2.00000
156 -1.6952 2.00000
157 -1.6448 2.00000
158 -1.5583 2.00000
159 -1.5226 2.00000
160 -1.3286 2.00042
161 -1.0803 2.04528
162 -0.8526 1.70713
163 -0.7097 0.60061
164 -0.5259 -0.06962
165 0.4376 -0.00000
166 0.7500 -0.00000
167 0.7564 -0.00000
168 0.8271 -0.00000
169 0.8294 -0.00000
170 0.8346 -0.00000
171 1.0058 -0.00000
172 1.0321 -0.00000
173 1.0673 -0.00000
174 1.1182 -0.00000
175 1.1748 -0.00000
176 1.3243 -0.00000
177 1.3420 -0.00000
178 1.4900 -0.00000
179 1.6703 -0.00000
180 1.7028 -0.00000
181 1.8138 -0.00000
182 1.8177 -0.00000
183 2.1853 -0.00000
184 2.1947 -0.00000
185 2.2692 -0.00000
186 2.3421 -0.00000
187 2.3562 -0.00000
188 2.3987 -0.00000
189 2.5152 -0.00000
190 2.5637 -0.00000
191 2.5850 -0.00000
192 2.6165 -0.00000
193 2.6365 -0.00000
194 2.6740 -0.00000
195 2.6862 -0.00000
196 2.9273 -0.00000
197 2.9350 -0.00000
198 2.9999 -0.00000
199 3.0955 -0.00000
200 3.2656 -0.00000
201 3.2929 -0.00000
202 3.3062 -0.00000
203 3.3145 -0.00000
204 3.3250 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1496 2.00000
2 -24.9148 2.00000
3 -24.3697 2.00000
4 -24.3280 2.00000
5 -23.0345 2.00000
6 -21.4396 2.00000
7 -21.4376 2.00000
8 -21.4066 2.00000
9 -21.4047 2.00000
10 -21.2968 2.00000
11 -21.2776 2.00000
12 -20.8626 2.00000
13 -20.7464 2.00000
14 -20.7443 2.00000
15 -20.7194 2.00000
16 -20.7064 2.00000
17 -20.7033 2.00000
18 -20.6646 2.00000
19 -20.6070 2.00000
20 -20.5091 2.00000
21 -20.4800 2.00000
22 -20.4494 2.00000
23 -15.8341 2.00000
24 -11.7079 2.00000
25 -11.6963 2.00000
26 -11.0959 2.00000
27 -11.0643 2.00000
28 -10.8611 2.00000
29 -10.8126 2.00000
30 -10.7016 2.00000
31 -10.6880 2.00000
32 -10.6212 2.00000
33 -10.5042 2.00000
34 -10.4390 2.00000
35 -10.3899 2.00000
36 -10.2234 2.00000
37 -10.1780 2.00000
38 -10.1620 2.00000
39 -10.1211 2.00000
40 -9.6256 2.00000
41 -9.5944 2.00000
42 -9.5551 2.00000
43 -9.4729 2.00000
44 -9.4402 2.00000
45 -9.3445 2.00000
46 -9.2764 2.00000
47 -9.2733 2.00000
48 -9.2416 2.00000
49 -9.2031 2.00000
50 -8.5786 2.00000
51 -8.5429 2.00000
52 -8.5250 2.00000
53 -8.3328 2.00000
54 -8.3252 2.00000
55 -8.2528 2.00000
56 -8.1549 2.00000
57 -7.9390 2.00000
58 -7.8207 2.00000
59 -7.6551 2.00000
60 -7.4264 2.00000
61 -7.4156 2.00000
62 -7.3531 2.00000
63 -7.3400 2.00000
64 -7.2224 2.00000
65 -7.2030 2.00000
66 -6.9399 2.00000
67 -6.8453 2.00000
68 -6.7652 2.00000
69 -6.7288 2.00000
70 -6.6413 2.00000
71 -6.5666 2.00000
72 -6.5118 2.00000
73 -6.4787 2.00000
74 -6.3979 2.00000
75 -6.2465 2.00000
76 -5.9757 2.00000
77 -5.9043 2.00000
78 -5.8661 2.00000
79 -5.8334 2.00000
80 -5.7750 2.00000
81 -5.7413 2.00000
82 -5.6992 2.00000
83 -5.6250 2.00000
84 -5.5466 2.00000
85 -5.5235 2.00000
86 -5.4516 2.00000
87 -5.4195 2.00000
88 -5.3736 2.00000
89 -5.3385 2.00000
90 -5.3152 2.00000
91 -5.2694 2.00000
92 -5.2571 2.00000
93 -5.2172 2.00000
94 -5.1653 2.00000
95 -5.1038 2.00000
96 -5.0689 2.00000
97 -5.0322 2.00000
98 -4.8883 2.00000
99 -4.8686 2.00000
100 -4.8558 2.00000
101 -4.8283 2.00000
102 -4.7817 2.00000
103 -4.7780 2.00000
104 -4.7562 2.00000
105 -4.6755 2.00000
106 -4.6260 2.00000
107 -4.5845 2.00000
108 -4.5498 2.00000
109 -4.5078 2.00000
110 -4.4350 2.00000
111 -4.4189 2.00000
112 -4.3925 2.00000
113 -4.3473 2.00000
114 -4.3326 2.00000
115 -4.2219 2.00000
116 -4.2138 2.00000
117 -4.1886 2.00000
118 -4.1502 2.00000
119 -4.0984 2.00000
120 -4.0733 2.00000
121 -3.9596 2.00000
122 -3.9471 2.00000
123 -3.8481 2.00000
124 -3.8214 2.00000
125 -3.7855 2.00000
126 -3.7448 2.00000
127 -3.7162 2.00000
128 -3.6908 2.00000
129 -3.5638 2.00000
130 -3.5225 2.00000
131 -3.4899 2.00000
132 -3.3426 2.00000
133 -3.3125 2.00000
134 -3.2432 2.00000
135 -3.2149 2.00000
136 -3.1492 2.00000
137 -3.1351 2.00000
138 -3.0579 2.00000
139 -2.9766 2.00000
140 -2.9550 2.00000
141 -2.9421 2.00000
142 -2.9054 2.00000
143 -2.7811 2.00000
144 -2.7503 2.00000
145 -2.5761 2.00000
146 -2.5028 2.00000
147 -2.2788 2.00000
148 -2.2140 2.00000
149 -2.2101 2.00000
150 -2.0944 2.00000
151 -2.0935 2.00000
152 -2.0462 2.00000
153 -2.0315 2.00000
154 -1.9230 2.00000
155 -1.9209 2.00000
156 -1.9175 2.00000
157 -1.8052 2.00000
158 -1.7984 2.00000
159 -1.7375 2.00000
160 -1.7272 2.00000
161 -1.6205 2.00000
162 -1.5818 2.00000
163 -1.5181 2.00000
164 -0.7086 0.59255
165 0.4946 -0.00000
166 0.5006 -0.00000
167 0.9666 -0.00000
168 0.9696 -0.00000
169 1.6546 -0.00000
170 1.6861 -0.00000
171 1.7329 -0.00000
172 1.7394 -0.00000
173 1.7557 -0.00000
174 1.7730 -0.00000
175 1.9095 -0.00000
176 1.9167 -0.00000
177 2.1070 -0.00000
178 2.1217 -0.00000
179 2.3183 -0.00000
180 2.3244 -0.00000
181 2.3794 -0.00000
182 2.3948 -0.00000
183 2.4863 -0.00000
184 2.4956 -0.00000
185 2.5025 -0.00000
186 2.5171 -0.00000
187 2.5354 -0.00000
188 2.5413 -0.00000
189 2.7204 -0.00000
190 2.7238 -0.00000
191 2.7552 -0.00000
192 2.7667 -0.00000
193 2.9283 -0.00000
194 2.9523 -0.00000
195 3.4500 -0.00000
196 3.4602 -0.00000
197 3.5392 -0.00000
198 3.5517 -0.00000
199 3.6115 -0.00000
200 3.6210 -0.00000
201 3.6372 -0.00000
202 3.6426 -0.00000
203 3.7413 -0.00000
204 3.7528 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1501 2.00000
2 -24.9143 2.00000
3 -24.3700 2.00000
4 -24.3283 2.00000
5 -23.0345 2.00000
6 -21.5796 2.00000
7 -21.5714 2.00000
8 -21.4601 2.00000
9 -21.0656 2.00000
10 -21.0649 2.00000
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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 32840.41495-27574.25718 31912.18419 116.95590 -135.32743 -62.59806
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Total -4.0055977 -16.3629380 -19.3325887 0.0227740 -1.8303598 -1.2671145
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
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0.259E+02 0.620E+03 0.503E+02 -.495E+02 -.641E+03 -.565E+02 0.236E+02 0.209E+02 0.624E+01 -.130E-04 0.159E-02 0.898E-04
0.262E+02 0.622E+03 -.500E+02 -.500E+02 -.643E+03 0.565E+02 0.238E+02 0.209E+02 -.651E+01 -.863E-05 0.134E-02 -.258E-03
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0.261E+02 0.622E+03 0.508E+02 -.500E+02 -.643E+03 -.572E+02 0.238E+02 0.209E+02 0.645E+01 -.129E-04 0.108E-02 -.198E-03
0.261E+02 0.618E+03 -.507E+02 -.497E+02 -.639E+03 0.567E+02 0.237E+02 0.207E+02 -.603E+01 -.689E-05 0.132E-02 0.360E-03
0.399E+02 -.849E+02 0.312E+02 -.450E+02 0.858E+02 -.357E+02 0.509E+01 -.860E+00 0.449E+01 -.308E-05 -.435E-03 -.972E-05
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0.421E+02 -.858E+02 -.292E+02 -.472E+02 0.870E+02 0.337E+02 0.514E+01 -.110E+01 -.444E+01 0.495E-05 -.435E-03 -.279E-04
0.510E+02 -.115E+03 -.557E+01 -.568E+02 0.120E+03 0.381E+01 0.600E+01 -.508E+01 0.181E+01 0.416E-04 -.512E-03 0.550E-04
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0.378E+02 -.822E+02 0.292E+02 -.430E+02 0.831E+02 -.337E+02 0.516E+01 -.900E+00 0.442E+01 -.677E-05 -.435E-03 -.169E-04
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.355E+02 -.527E+01 0.830E+00 -.467E+01 -.194E-04 0.241E-03 0.219E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.855E+00 0.470E+01 -.133E-04 0.193E-03 -.362E-04
0.349E+02 -.854E+02 -.335E+02 -.400E+02 0.865E+02 0.380E+02 0.507E+01 -.102E+01 -.446E+01 -.154E-05 -.435E-03 -.323E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.847E+00 -.470E+01 -.448E-06 0.179E-03 -.434E-04
-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.351E+02 -.527E+01 0.830E+00 0.465E+01 -.219E-04 0.227E-03 0.695E-04
0.203E+02 -.125E+03 -.236E+02 -.205E+02 0.128E+03 0.238E+02 0.413E+00 -.472E+01 -.341E+00 -.269E-03 -.119E-02 0.394E-03
0.261E+02 -.476E+03 -.340E+02 -.271E+02 0.477E+03 0.346E+02 0.575E+00 -.573E+00 -.676E+00 -.412E-03 -.401E-02 0.734E-03
-.216E+03 -.756E+03 -.566E+02 0.257E+03 0.770E+03 0.490E+02 -.414E+02 -.145E+02 0.752E+01 0.559E-03 -.343E-02 0.713E-03
-.223E+02 -.755E+03 0.342E+03 0.296E+02 0.774E+03 -.385E+03 -.716E+01 -.191E+02 0.433E+02 -.743E-03 -.393E-02 -.858E-03
0.438E+02 -.787E+03 -.334E+03 -.524E+02 0.804E+03 0.377E+03 0.856E+01 -.171E+02 -.434E+02 0.233E-03 -.311E-02 0.451E-03
0.199E+03 -.743E+03 0.459E+02 -.239E+03 0.756E+03 -.395E+02 0.392E+02 -.125E+02 -.637E+01 -.352E-03 -.351E-02 0.605E-04
0.118E+03 -.843E+03 -.172E+03 -.122E+03 0.857E+03 0.178E+03 0.397E+01 -.143E+02 -.600E+01 -.333E-02 0.151E-02 0.539E-02
-.179E+03 -.735E+03 0.263E+03 0.186E+03 0.735E+03 -.271E+03 -.621E+01 0.742E+00 0.871E+01 0.334E-02 -.201E-02 -.463E-02
-----------------------------------------------------------------------------------------------
-.656E+02 0.160E+02 0.986E+01 0.114E-12 -.296E-11 0.114E-12 0.657E+02 -.160E+02 -.987E+01 -.104E-02 -.342E-01 0.252E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50118 7.77758 0.68276 0.003315 0.010634 0.011730
6.50528 9.75447 4.82086 -0.005364 0.023630 -0.012852
0.75369 7.77550 2.09115 0.003353 0.006765 -0.003322
0.75609 9.70494 3.44424 -0.002089 0.014688 0.025238
6.55737 13.70694 4.73245 0.008210 -0.110610 -0.083512
0.79444 13.61536 3.33486 -0.019185 -0.015634 0.022617
6.51335 11.61990 0.70055 0.005204 -0.020842 0.036408
6.47578 5.80862 4.79183 0.001490 -0.008670 -0.005311
0.76489 11.61368 2.09499 -0.018965 -0.025614 -0.039144
0.72744 5.78928 3.40204 0.002060 -0.006331 0.012841
2.54408 16.63761 5.73562 0.217007 0.370703 0.034465
6.50442 7.79245 6.11809 0.003519 -0.000111 0.015949
6.50683 9.71648 10.17791 0.011667 0.033067 -0.021210
0.75762 7.80546 7.51908 0.004089 0.010934 -0.005628
0.76306 9.78865 8.80308 -0.009336 -0.006929 0.016069
6.51244 13.61584 10.27993 0.054994 0.006406 -0.012188
0.77736 13.73498 8.91868 -0.096549 -0.746213 0.410435
6.51505 11.75326 6.09739 0.003035 -0.014317 -0.010590
6.47560 5.78790 10.21639 0.002609 -0.012286 -0.013310
0.75984 11.78833 7.51464 -0.001773 0.009868 0.003380
0.72907 5.80940 8.83116 0.001618 0.004023 -0.002324
2.66974 7.77733 0.68306 -0.005043 -0.004172 0.007946
2.67271 9.76057 4.82043 0.004364 -0.015317 -0.036863
4.58537 7.77652 2.09029 -0.003837 0.015962 0.001526
4.59020 9.70546 3.44448 0.002732 0.037150 0.013277
2.71713 13.67388 4.70012 -0.017033 0.173423 0.113708
4.64498 13.63627 3.34416 0.017931 -0.002017 0.045893
2.68433 11.60937 0.71789 0.009322 -0.051209 0.066120
2.64411 5.80381 4.79031 -0.001597 0.004353 -0.004419
4.60450 11.62495 2.10558 0.029075 -0.013042 -0.056076
4.56016 5.79216 3.40240 -0.002699 -0.013555 0.011238
2.67151 7.79243 6.11465 -0.002214 -0.002338 0.012781
2.67810 9.71774 10.18263 -0.008259 0.003494 -0.018316
4.58706 7.79908 7.51663 -0.002749 -0.009819 -0.019165
4.59058 9.77361 8.80119 0.008922 -0.012977 0.026164
2.67034 13.59153 10.30974 0.034410 -0.016202 -0.011002
4.57281 13.66357 8.93273 0.062160 0.079617 -0.075162
2.67500 11.75575 6.09999 -0.003130 -0.069200 0.024714
2.64459 5.78694 10.21705 -0.003384 -0.008753 -0.009714
4.59478 11.75856 7.50224 -0.001854 -0.011002 0.017690
4.56012 5.80692 8.83007 -0.005840 -0.006087 0.001016
4.57246 16.68584 8.05443 0.000120 0.049645 0.031109
2.72524 15.02202 5.65818 0.000961 -0.458201 -0.152869
0.85426 14.93524 2.29463 -0.004448 0.011193 -0.012010
2.55986 4.50408 5.86426 0.005965 0.017189 -0.001632
0.64166 4.47933 2.34063 0.005950 0.006719 0.002342
2.77956 14.90927 0.50604 -0.011784 0.037680 0.055056
0.99120 15.16333 8.16966 -0.304822 0.762933 -0.382626
2.55842 4.48045 0.44509 0.005815 0.004842 -0.002085
0.64423 4.52154 7.74318 0.006406 0.008185 0.005819
6.53986 15.03779 5.70448 0.070464 0.164164 0.073187
4.70670 14.94384 2.29269 0.014298 0.006230 0.010862
6.39005 4.51047 5.86725 0.004550 0.003226 -0.003277
4.47559 4.48326 2.34002 0.004657 0.000178 0.001987
6.60220 14.93235 0.48523 0.027745 0.032600 -0.007742
4.55923 15.05546 8.05641 -0.029555 -0.332044 0.085696
6.39089 4.48142 0.44420 0.003479 0.003333 -0.000160
4.47492 4.51630 7.74575 0.006447 0.003526 0.003413
0.09033 15.02658 1.63913 -0.009946 0.006860 0.003789
7.15084 4.42664 6.51909 0.000255 -0.000799 0.000145
1.40055 4.39075 1.68889 -0.001104 -0.001574 0.000708
2.01197 15.03486 1.14948 0.001149 0.010397 0.005578
0.23896 15.75883 7.95793 0.169367 -0.083060 0.047240
7.14939 4.39332 1.09666 -0.001482 -0.002139 -0.000290
1.40625 4.43285 7.09321 -0.002337 -0.000088 0.002549
7.21771 15.74872 5.63873 -0.115720 -0.054951 -0.029077
3.93317 15.04003 1.64961 -0.015633 0.015079 -0.008344
3.31998 4.41864 6.51647 -0.000849 0.003657 -0.001164
5.23398 4.39493 1.68772 0.000159 -0.003062 -0.000853
5.83889 15.04677 1.13790 -0.022949 0.000285 0.004225
3.31721 4.39318 1.09709 0.000542 -0.002817 0.001808
5.23622 4.43038 7.09463 0.000773 -0.000912 0.000047
3.37980 18.40881 7.04313 0.150140 -0.983227 -0.172730
3.47061 17.30422 6.96540 -0.457264 0.568225 -0.070546
6.10585 17.09569 7.80732 0.219321 0.004405 -0.082560
2.77407 17.21834 4.26392 0.128350 -0.043127 0.073431
4.29523 17.22352 9.53108 -0.049779 -0.005231 0.179073
0.96260 16.92415 5.94544 -0.189542 -0.036244 0.005491
3.45648 19.85140 6.97735 0.174065 0.262170 -0.266678
4.43069 19.41885 5.57908 -0.063946 0.423288 0.109999
-----------------------------------------------------------------------------------
total drift: 0.029119 -0.006792 -0.003117
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.1623217280 eV
energy without entropy= -444.1275985371 energy(sigma->0) = -444.15074733
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.724 0.925 0.061 1.709
3 0.724 0.925 0.057 1.706
4 0.723 0.931 0.062 1.716
5 0.705 0.925 0.167 1.797
6 0.710 0.927 0.152 1.789
7 0.726 0.935 0.059 1.720
8 0.706 0.915 0.148 1.769
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.148 1.771
11 0.629 0.956 0.483 2.068
12 0.725 0.926 0.057 1.708
13 0.723 0.929 0.062 1.714
14 0.725 0.923 0.057 1.705
15 0.724 0.919 0.060 1.703
16 0.711 0.924 0.151 1.786
17 0.706 0.934 0.176 1.816
18 0.726 0.919 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.914 0.054 1.695
21 0.706 0.915 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.924 0.060 1.708
24 0.724 0.925 0.057 1.707
25 0.723 0.930 0.062 1.715
26 0.704 0.917 0.166 1.787
27 0.710 0.924 0.153 1.786
28 0.726 0.942 0.060 1.727
29 0.706 0.914 0.148 1.768
30 0.726 0.935 0.058 1.719
31 0.706 0.917 0.148 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.708
35 0.723 0.924 0.060 1.707
36 0.711 0.933 0.154 1.798
37 0.704 0.920 0.170 1.793
38 0.725 0.920 0.056 1.701
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.055 1.699
41 0.706 0.915 0.148 1.770
42 0.631 0.967 0.496 2.094
43 1.236 2.974 0.005 4.216
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.246 2.948 0.010 4.205
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.944 0.010 4.198
52 1.247 2.936 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.936 0.009 4.192
56 1.236 2.978 0.005 4.219
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.146 0.006 0.000 0.152
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.144 0.006 0.000 0.150
67 0.136 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.127 0.004 0.000 0.131
74 0.962 2.252 0.007 3.221
75 1.472 3.756 0.005 5.233
76 1.474 3.749 0.006 5.229
77 1.474 3.753 0.006 5.232
78 1.471 3.758 0.005 5.234
79 1.499 3.576 0.003 5.079
80 1.503 3.548 0.002 5.053
--------------------------------------------------
tot 61.82 110.41 5.03 177.26
total amount of memory used by VASP MPI-rank0 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 786.760
User time (sec): 784.577
System time (sec): 2.184
Elapsed time (sec): 786.931
Maximum memory used (kb): 1605196.
Average memory used (kb): N/A
Minor page faults: 187059
Major page faults: 0
Voluntary context switches: 8573