iterations/neb0_image09_iter34_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 15:50:33
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.850 0.308 0.062- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.100 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.35
5 0.860 0.543 0.440- 51 1.64 6 2.37 18 2.38 27 2.38
6 0.103 0.538 0.305- 44 1.68 9 2.35 5 2.37 26 2.38
7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.37
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.351 0.659 0.518- 76 1.62 43 1.69 80 1.69 74 1.72 78 1.78
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.104 0.543 0.821- 48 1.61 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.560- 2 2.36 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.467 0.690- 38 2.38 18 2.38 15 2.39 17 2.40
21 0.096 0.231 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.350 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 25 2.35 32 2.35 4 2.35 38 2.37
24 0.600 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.352 0.541 0.436- 43 1.61 27 2.37 6 2.38 38 2.38
27 0.607 0.542 0.312- 52 1.67 26 2.37 30 2.38 5 2.38
28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.37
29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.461 0.200- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.354 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.542 0.819- 56 1.63 40 2.38 36 2.39 16 2.40
38 0.352 0.464 0.560- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.602 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.590 0.663 0.744- 75 1.60 77 1.60 56 1.67 74 1.68
43 0.336 0.593 0.523- 26 1.61 11 1.69
44 0.113 0.589 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.109 0.604 0.781- 63 1.00 17 1.61
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.874 0.591 0.540- 66 0.99 5 1.64
52 0.617 0.591 0.210- 67 1.01 27 1.67
53 0.835 0.179 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.02 16 1.67
56 0.596 0.597 0.744- 37 1.63 42 1.67
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.184 0.174 0.156- 46 1.00
62 0.264 0.594 0.107- 47 1.01
63 0.108 0.626 0.704- 48 1.00
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.952 0.622 0.533- 51 0.99
67 0.515 0.596 0.151- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.595 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.441 0.752 0.650- 79 0.99
74 0.444 0.689 0.645- 42 1.68 11 1.72
75 0.788 0.680 0.721- 42 1.60
76 0.264 0.682 0.393- 11 1.62
77 0.543 0.680 0.882- 42 1.60
78 0.140 0.663 0.587- 11 1.78
79 0.436 0.791 0.661- 73 0.99
80 0.553 0.658 0.455- 11 1.69
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)
0.849543620 0.308011990 0.062475350
0.850195090 0.385339410 0.444317910
0.099506750 0.307679150 0.192486740
0.099592120 0.383637670 0.317666360
0.859993490 0.542905910 0.439789630
0.103424960 0.537794560 0.304857190
0.847299790 0.459107660 0.066627170
0.845915320 0.230041940 0.442234970
0.099345550 0.458701400 0.192310110
0.095663340 0.229242970 0.313621870
0.351134650 0.659134450 0.517728690
0.850168120 0.308277430 0.565104090
0.849410670 0.384734990 0.938977310
0.099825990 0.309639040 0.694743050
0.100562860 0.388267630 0.813192730
0.852487470 0.537554040 0.951018180
0.103777810 0.543104380 0.820698050
0.851219060 0.464464900 0.559969270
0.845954160 0.229327340 0.942558220
0.101283640 0.466581380 0.690226390
0.096155340 0.230534490 0.814898490
0.349619370 0.308020620 0.062585920
0.350175340 0.384902920 0.443373010
0.599646450 0.308249340 0.192457530
0.600743170 0.384147670 0.318117810
0.351576690 0.541426090 0.435976630
0.606967480 0.542052380 0.312046610
0.354107090 0.458963050 0.069035520
0.345502940 0.229682250 0.442099130
0.602534680 0.461243430 0.199585960
0.595782360 0.229797180 0.313863700
0.349097360 0.307919700 0.564790750
0.351266720 0.384920110 0.939757570
0.599479120 0.308768960 0.693559710
0.600225210 0.386901550 0.812117170
0.354108570 0.537143630 0.953542280
0.601019550 0.541555650 0.818855810
0.351656470 0.463877460 0.560359480
0.346190860 0.229324830 0.942689890
0.601583930 0.465013030 0.690778120
0.595997580 0.230034350 0.814594340
0.590410510 0.662887940 0.743631490
0.335734080 0.592768280 0.522576920
0.113158560 0.589480870 0.208431580
0.334855240 0.178101710 0.540290540
0.084559130 0.177498030 0.215908880
0.363826340 0.589498220 0.046712750
0.109246650 0.604403070 0.781253280
0.334857040 0.177822830 0.041060040
0.084976880 0.180008830 0.713813320
0.874047790 0.591003580 0.540021340
0.616691210 0.591483530 0.209931010
0.834601740 0.178579510 0.540736950
0.585038140 0.178139310 0.215885360
0.861508740 0.590131490 0.043722400
0.596265790 0.597029770 0.743530680
0.834869570 0.177819570 0.040896660
0.584744880 0.179240400 0.714260200
0.013010400 0.594384110 0.149016270
0.933738960 0.175342200 0.600974330
0.183565760 0.173946160 0.155800340
0.263517440 0.594152630 0.106892950
0.108386880 0.626214850 0.704239060
0.933870920 0.174141510 0.100990530
0.184550270 0.176114680 0.654120680
0.952177300 0.621950580 0.533454640
0.515159170 0.595610890 0.151207820
0.433853510 0.174732750 0.600553110
0.684003240 0.174493040 0.155758990
0.763084110 0.594503100 0.105595520
0.433854120 0.174310250 0.101203050
0.684090510 0.175683050 0.654259120
0.440848090 0.752211960 0.649607870
0.444431570 0.688626320 0.644709810
0.787817540 0.680440690 0.720653240
0.264477960 0.681967170 0.392780100
0.543382920 0.679781520 0.881724000
0.140161270 0.662802560 0.586502550
0.436141360 0.790861110 0.660959400
0.552786350 0.658239290 0.454895860
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)
0.84954362 0.30801199 0.06247535
0.85019509 0.38533941 0.44431791
0.09950675 0.30767915 0.19248674
0.09959212 0.38363767 0.31766636
0.85999349 0.54290591 0.43978963
0.10342496 0.53779456 0.30485719
0.84729979 0.45910766 0.06662717
0.84591532 0.23004194 0.44223497
0.09934555 0.45870140 0.19231011
0.09566334 0.22924297 0.31362187
0.35113465 0.65913445 0.51772869
0.85016812 0.30827743 0.56510409
0.84941067 0.38473499 0.93897731
0.09982599 0.30963904 0.69474305
0.10056286 0.38826763 0.81319273
0.85248747 0.53755404 0.95101818
0.10377781 0.54310438 0.82069805
0.85121906 0.46446490 0.55996927
0.84595416 0.22932734 0.94255822
0.10128364 0.46658138 0.69022639
0.09615534 0.23053449 0.81489849
0.34961937 0.30802062 0.06258592
0.35017534 0.38490292 0.44337301
0.59964645 0.30824934 0.19245753
0.60074317 0.38414767 0.31811781
0.35157669 0.54142609 0.43597663
0.60696748 0.54205238 0.31204661
0.35410709 0.45896305 0.06903552
0.34550294 0.22968225 0.44209913
0.60253468 0.46124343 0.19958596
0.59578236 0.22979718 0.31386370
0.34909736 0.30791970 0.56479075
0.35126672 0.38492011 0.93975757
0.59947912 0.30876896 0.69355971
0.60022521 0.38690155 0.81211717
0.35410857 0.53714363 0.95354228
0.60101955 0.54155565 0.81885581
0.35165647 0.46387746 0.56035948
0.34619086 0.22932483 0.94268989
0.60158393 0.46501303 0.69077812
0.59599758 0.23003435 0.81459434
0.59041051 0.66288794 0.74363149
0.33573408 0.59276828 0.52257692
0.11315856 0.58948087 0.20843158
0.33485524 0.17810171 0.54029054
0.08455913 0.17749803 0.21590888
0.36382634 0.58949822 0.04671275
0.10924665 0.60440307 0.78125328
0.33485704 0.17782283 0.04106004
0.08497688 0.18000883 0.71381332
0.87404779 0.59100358 0.54002134
0.61669121 0.59148353 0.20993101
0.83460174 0.17857951 0.54073695
0.58503814 0.17813931 0.21588536
0.86150874 0.59013149 0.04372240
0.59626579 0.59702977 0.74353068
0.83486957 0.17781957 0.04089666
0.58474488 0.17924040 0.71426020
0.01301040 0.59438411 0.14901627
0.93373896 0.17534220 0.60097433
0.18356576 0.17394616 0.15580034
0.26351744 0.59415263 0.10689295
0.10838688 0.62621485 0.70423906
0.93387092 0.17414151 0.10099053
0.18455027 0.17611468 0.65412068
0.95217730 0.62195058 0.53345464
0.51515917 0.59561089 0.15120782
0.43385351 0.17473275 0.60055311
0.68400324 0.17449304 0.15575899
0.76308411 0.59450310 0.10559552
0.43385412 0.17431025 0.10120305
0.68409051 0.17568305 0.65425912
0.44084809 0.75221196 0.64960787
0.44443157 0.68862632 0.64470981
0.78781754 0.68044069 0.72065324
0.26447796 0.68196717 0.39278010
0.54338292 0.67978152 0.88172400
0.14016127 0.66280256 0.58650255
0.43614136 0.79086111 0.66095940
0.55278635 0.65823929 0.45489586
position of ions in cartesian coordinates (Angst):
6.51013771 7.80077326 0.67706161
6.51512999 9.75918297 4.81518871
0.76253018 7.79234369 2.08602885
0.76318437 9.71608436 3.44263294
6.59021611 13.74974366 4.76611457
0.79255581 13.62029259 3.30381663
6.49294302 11.62745242 0.72205596
6.48233369 5.82608818 4.79261535
0.76129488 11.61716340 2.08411466
0.73307774 5.80585331 3.39880175
2.69077994 16.69337091 5.61076042
6.51492332 7.80749585 6.12417995
6.50911891 9.74387530 10.17594124
0.76497654 7.84198025 7.52911107
0.77062325 9.83334365 8.81278105
6.53269673 13.61420113 10.30643128
0.79525974 13.75477015 8.89411815
6.52297678 11.76313095 6.06853257
6.48263132 5.80799008 10.21474850
0.77614666 11.81673335 7.48016285
0.73684799 5.83856260 8.83126681
2.67916819 7.80099183 0.67825989
2.68342865 9.74812833 4.80494859
4.59515071 7.80678443 2.08571229
4.60355499 9.72900072 3.44752542
2.69416733 13.71226544 4.72479209
4.65125250 13.72812699 3.38173024
2.71355804 11.62379000 0.74815588
2.64762358 5.81697860 4.79114322
4.61728351 11.68154336 2.16296494
4.56553980 5.81988934 3.40142252
2.67516798 7.79843591 6.12078420
2.69179200 9.74856369 10.18439712
4.59386844 7.81994443 7.51628690
4.59958581 9.79874604 8.80112492
2.71356938 13.60380700 10.33378561
4.60567291 13.71554670 8.87415332
2.69477870 11.74825333 6.07276138
2.65289518 5.80792651 10.21617544
4.60999781 11.77701300 7.48614209
4.56718906 5.82589595 8.82797066
4.52437478 16.78843255 8.05892780
2.57276383 15.01256801 5.66330195
0.86714536 14.92931041 2.25882722
2.56602919 4.51063953 5.85526906
0.64798507 4.49535061 2.33986067
2.78803763 14.92974982 0.50623822
0.83716800 15.30723303 8.46664492
2.56604298 4.50357656 0.44497833
0.65118633 4.55893963 7.73578054
6.69791562 14.96787487 5.85235167
4.72576641 14.98003018 2.27507694
6.39563659 4.52274039 5.86010692
4.48320577 4.51159179 2.33960578
6.60182763 14.94578814 0.47383102
4.56924438 15.12049536 8.05783530
6.39768900 4.50349399 0.44320774
4.48095849 4.53947822 7.74062350
0.09970000 15.05349085 1.61492806
7.15533502 4.44075163 6.51291507
1.40668278 4.40539524 1.68844879
2.01936049 15.04762834 1.15842669
0.83057950 15.85964253 7.63202180
7.15634625 4.41034271 1.09446063
1.41422717 4.46031561 7.08887588
7.29662987 15.75164478 5.78118663
3.94771624 15.08456052 1.63867846
3.32466283 4.42531657 6.50835020
5.24158523 4.41924563 1.68800067
5.84758984 15.05650441 1.14436611
3.32466751 4.41461625 1.09676377
5.24225399 4.44938406 7.09037619
3.37826300 19.05067054 7.03996939
3.40572356 17.44028791 6.98688784
6.03712459 17.23297700 7.80990653
2.02672106 17.27163694 4.25666007
4.16399765 17.21628273 9.55547224
1.07406983 16.78627020 6.35608063
3.34219486 20.02950664 7.16298887
4.23605708 16.67069991 4.92982471
--------------------------------------------------------------------------------------------------------
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 810221. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9206. 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 2358
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2097954E+04 (-0.1161229E+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 = 24173.69872826
-Hartree energ DENC = -38346.56737830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.33169537
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00069289
eigenvalues EBANDS = -539.59697789
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.95411322 eV
energy without entropy = 2097.95342033 energy(sigma->0) = 2097.95388226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2240548E+04 (-0.2150863E+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 = 24173.69872826
-Hartree energ DENC = -38346.56737830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.33169537
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01497765
eigenvalues EBANDS = -2780.15957714
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.59420127 eV
energy without entropy = -142.60917892 energy(sigma->0) = -142.59919382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3239071E+03 (-0.3205577E+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 = 24173.69872826
-Hartree energ DENC = -38346.56737830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.33169537
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01460661
eigenvalues EBANDS = -3104.03709084
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.50129923 eV
energy without entropy = -466.48669262 energy(sigma->0) = -466.49643036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1275672E+02 (-0.1270827E+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 = 24173.69872826
-Hartree energ DENC = -38346.56737830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.33169537
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01604381
eigenvalues EBANDS = -3116.79237093
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.25801653 eV
energy without entropy = -479.24197272 energy(sigma->0) = -479.25266859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4600182E+00 (-0.4597829E+00)
number of electron 325.9999779 magnetization
augmentation part 12.2112394 magnetization
Broyden mixing:
rms(total) = 0.42802E+01 rms(broyden)= 0.42769E+01
rms(prec ) = 0.44633E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24173.69872826
-Hartree energ DENC = -38346.56737830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.33169537
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01608130
eigenvalues EBANDS = -3117.25235162
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.71803471 eV
energy without entropy = -479.70195340 energy(sigma->0) = -479.71267427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.3259754E+02 (-0.1430093E+02)
number of electron 325.9999817 magnetization
augmentation part 9.4508607 magnetization
Broyden mixing:
rms(total) = 0.27143E+01 rms(broyden)= 0.27123E+01
rms(prec ) = 0.27747E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9100
0.9100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24173.69872826
-Hartree energ DENC = -38752.21235561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.58135452
PAW double counting = 19922.79130078 -19253.82709764
entropy T*S EENTRO = 0.01074314
eigenvalues EBANDS = -2699.04503798
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.12049032 eV
energy without entropy = -447.13123345 energy(sigma->0) = -447.12407136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1918525E+01 (-0.7438164E+01)
number of electron 325.9999826 magnetization
augmentation part 9.1150549 magnetization
Broyden mixing:
rms(total) = 0.13669E+01 rms(broyden)= 0.13651E+01
rms(prec ) = 0.14339E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9965
1.2015 0.7916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24173.69872826
-Hartree energ DENC = -38807.24937980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.60186750
PAW double counting = 26939.38354896 -26270.45737036
entropy T*S EENTRO = -0.01437273
eigenvalues EBANDS = -2649.88391110
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.03901506 eV
energy without entropy = -449.02464233 energy(sigma->0) = -449.03422415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) : 0.2792032E+01 (-0.8121248E+00)
number of electron 325.9999822 magnetization
augmentation part 9.0851432 magnetization
Broyden mixing:
rms(total) = 0.86929E+00 rms(broyden)= 0.86748E+00
rms(prec ) = 0.92352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0508
1.4574 1.1605 0.5346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24173.69872826
-Hartree energ DENC = -38815.87300870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.18424998
PAW double counting = 30905.55358216 -30236.22740833
entropy T*S EENTRO = -0.02226082
eigenvalues EBANDS = -2641.44273983
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.24698307 eV
energy without entropy = -446.22472225 energy(sigma->0) = -446.23956280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.5651831E+00 (-0.1522944E+01)
number of electron 325.9999822 magnetization
augmentation part 9.4181523 magnetization
Broyden mixing:
rms(total) = 0.49103E+00 rms(broyden)= 0.48802E+00
rms(prec ) = 0.56876E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1439
2.1900 0.9670 0.9670 0.4515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24173.69872826
-Hartree energ DENC = -38834.85566212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.83856575
PAW double counting = 33237.81515091 -32568.36047133
entropy T*S EENTRO = -0.00678540
eigenvalues EBANDS = -2624.82356640
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.81216613 eV
energy without entropy = -446.80538073 energy(sigma->0) = -446.80990433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.8315855E+00 (-0.6701572E-01)
number of electron 325.9999820 magnetization
augmentation part 9.2034193 magnetization
Broyden mixing:
rms(total) = 0.32654E+00 rms(broyden)= 0.32416E+00
rms(prec ) = 0.35947E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1352
2.2562 1.0782 1.0782 0.8573 0.4059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24173.69872826
-Hartree energ DENC = -38861.75460440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62776567
PAW double counting = 35045.37320111 -34376.17310060
entropy T*S EENTRO = -0.05106806
eigenvalues EBANDS = -2599.58337685
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98058067 eV
energy without entropy = -445.92951261 energy(sigma->0) = -445.96355798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1133782E+00 (-0.2365844E+00)
number of electron 325.9999824 magnetization
augmentation part 9.3306510 magnetization
Broyden mixing:
rms(total) = 0.40769E+00 rms(broyden)= 0.40526E+00
rms(prec ) = 0.47620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1048
2.2932 1.5390 0.9520 0.9520 0.5455 0.3471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24173.69872826
-Hartree energ DENC = -38866.76121792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04460256
PAW double counting = 35092.30452940 -34423.04132766
entropy T*S EENTRO = 0.01188296
eigenvalues EBANDS = -2595.23303071
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.09395892 eV
energy without entropy = -446.10584187 energy(sigma->0) = -446.09791990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1019428E+00 (-0.2097173E+00)
number of electron 325.9999822 magnetization
augmentation part 9.1350017 magnetization
Broyden mixing:
rms(total) = 0.31552E+00 rms(broyden)= 0.31218E+00
rms(prec ) = 0.35567E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1992
2.3391 2.3391 0.9709 0.9709 0.9547 0.5076 0.3120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24173.69872826
-Hartree energ DENC = -38865.38815858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24356506
PAW double counting = 35084.07638871 -34414.77245537
entropy T*S EENTRO = -0.04803279
eigenvalues EBANDS = -2596.68392562
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99201613 eV
energy without entropy = -445.94398334 energy(sigma->0) = -445.97600520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2725628E-01 (-0.1570817E+00)
number of electron 325.9999823 magnetization
augmentation part 9.3243275 magnetization
Broyden mixing:
rms(total) = 0.34106E+00 rms(broyden)= 0.33882E+00
rms(prec ) = 0.39450E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1400
2.4064 2.4064 0.9615 0.9615 0.8903 0.7209 0.4775 0.2951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24173.69872826
-Hartree energ DENC = -38863.14599265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99395008
PAW double counting = 34776.55281007 -34107.09601014
entropy T*S EENTRO = -0.02271597
eigenvalues EBANDS = -2598.88191626
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01927241 eV
energy without entropy = -445.99655644 energy(sigma->0) = -446.01170042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.8071781E-01 (-0.4537610E-01)
number of electron 325.9999822 magnetization
augmentation part 9.2286728 magnetization
Broyden mixing:
rms(total) = 0.48046E-01 rms(broyden)= 0.42977E-01
rms(prec ) = 0.49290E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1434
2.4731 2.4731 1.1916 0.9465 0.9465 0.7491 0.7491 0.4687 0.2924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24173.69872826
-Hartree energ DENC = -38862.19446311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09226353
PAW double counting = 34772.02806130 -34102.56825313
entropy T*S EENTRO = -0.07626924
eigenvalues EBANDS = -2599.80049642
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93855460 eV
energy without entropy = -445.86228536 energy(sigma->0) = -445.91313152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.8974880E-02 (-0.1752556E-02)
number of electron 325.9999822 magnetization
augmentation part 9.2271339 magnetization
Broyden mixing:
rms(total) = 0.48308E-01 rms(broyden)= 0.48074E-01
rms(prec ) = 0.55023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1312
2.5711 2.5711 1.2727 0.9369 0.9369 0.7584 0.7584 0.7384 0.4748 0.2931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24173.69872826
-Hartree energ DENC = -38862.46169945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13507035
PAW double counting = 34759.79679245 -34090.32848922
entropy T*S EENTRO = -0.07903262
eigenvalues EBANDS = -2599.59077345
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94752948 eV
energy without entropy = -445.86849685 energy(sigma->0) = -445.92118527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.4124008E-04 (-0.3994073E-03)
number of electron 325.9999822 magnetization
augmentation part 9.2378969 magnetization
Broyden mixing:
rms(total) = 0.98417E-02 rms(broyden)= 0.95647E-02
rms(prec ) = 0.13054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1443
2.9323 2.3380 1.6904 0.9879 0.9879 0.8721 0.7050 0.7050 0.6101 0.4654
0.2927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24173.69872826
-Hartree energ DENC = -38862.50215692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15551944
PAW double counting = 34726.25393228 -34056.77767428
entropy T*S EENTRO = -0.07845253
eigenvalues EBANDS = -2599.57934119
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94757072 eV
energy without entropy = -445.86911819 energy(sigma->0) = -445.92141988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2177611E-02 (-0.1491324E-03)
number of electron 325.9999822 magnetization
augmentation part 9.2329737 magnetization
Broyden mixing:
rms(total) = 0.13189E-01 rms(broyden)= 0.13180E-01
rms(prec ) = 0.16142E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1729
3.0977 2.2361 2.2361 0.8889 0.8889 0.9441 0.9441 0.7470 0.7470 0.2928
0.4698 0.5819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24173.69872826
-Hartree energ DENC = -38862.63938633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19270721
PAW double counting = 34716.17541686 -34046.70346302
entropy T*S EENTRO = -0.07901186
eigenvalues EBANDS = -2599.47661366
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94974833 eV
energy without entropy = -445.87073647 energy(sigma->0) = -445.92341104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.3257264E-02 (-0.5413150E-03)
number of electron 325.9999822 magnetization
augmentation part 9.2463442 magnetization
Broyden mixing:
rms(total) = 0.41030E-01 rms(broyden)= 0.40845E-01
rms(prec ) = 0.47796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2242
3.4212 2.3226 2.3226 1.2048 0.9712 0.9712 0.2929 0.8944 0.8944 0.4717
0.7395 0.7395 0.6687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24173.69872826
-Hartree energ DENC = -38862.52960300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19099019
PAW double counting = 34705.14727245 -34035.68031178
entropy T*S EENTRO = -0.07811975
eigenvalues EBANDS = -2599.58383618
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95300559 eV
energy without entropy = -445.87488585 energy(sigma->0) = -445.92696568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.2036979E-02 (-0.8759390E-03)
number of electron 325.9999822 magnetization
augmentation part 9.2263585 magnetization
Broyden mixing:
rms(total) = 0.36216E-01 rms(broyden)= 0.35854E-01
rms(prec ) = 0.41360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2466
3.1854 2.5522 2.5522 1.8260 0.9290 0.9290 0.9687 0.9687 0.7799 0.7799
0.2929 0.4746 0.6070 0.6070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24173.69872826
-Hartree energ DENC = -38861.94672194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18926491
PAW double counting = 34702.74976438 -34033.28317994
entropy T*S EENTRO = -0.07836520
eigenvalues EBANDS = -2600.16640725
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95504257 eV
energy without entropy = -445.87667738 energy(sigma->0) = -445.92892084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1008591E-02 (-0.1032788E-03)
number of electron 325.9999822 magnetization
augmentation part 9.2371858 magnetization
Broyden mixing:
rms(total) = 0.43657E-02 rms(broyden)= 0.40470E-02
rms(prec ) = 0.47550E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2823
3.7810 2.7984 2.1830 2.1830 0.9812 0.9812 0.9960 0.9960 0.7834 0.7834
0.2929 0.7073 0.7073 0.4737 0.5869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24173.69872826
-Hartree energ DENC = -38861.68852879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17415184
PAW double counting = 34703.75005859 -34034.28011957
entropy T*S EENTRO = -0.07845438
eigenvalues EBANDS = -2600.41376132
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95605116 eV
energy without entropy = -445.87759678 energy(sigma->0) = -445.92989970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1087478E-02 (-0.4054114E-04)
number of electron 325.9999822 magnetization
augmentation part 9.2371674 magnetization
Broyden mixing:
rms(total) = 0.24956E-02 rms(broyden)= 0.24809E-02
rms(prec ) = 0.28922E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3228
4.8687 2.7292 2.4272 1.4977 1.2332 1.2332 1.0141 1.0141 0.8094 0.8094
0.2929 0.7796 0.7081 0.7081 0.4741 0.5666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24173.69872826
-Hartree energ DENC = -38861.66616676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18219314
PAW double counting = 34704.82344139 -34035.35411194
entropy T*S EENTRO = -0.07866468
eigenvalues EBANDS = -2600.44443227
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95713864 eV
energy without entropy = -445.87847396 energy(sigma->0) = -445.93091708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.5148495E-03 (-0.2351795E-04)
number of electron 325.9999822 magnetization
augmentation part 9.2376632 magnetization
Broyden mixing:
rms(total) = 0.80013E-02 rms(broyden)= 0.79705E-02
rms(prec ) = 0.90866E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3321
5.1805 3.0008 2.4098 1.6307 1.3957 1.1362 0.8793 0.8793 0.8923 0.8923
0.2929 0.7983 0.7983 0.7050 0.7050 0.4742 0.5749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24173.69872826
-Hartree energ DENC = -38861.71788930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18845531
PAW double counting = 34707.91527496 -34038.44804559
entropy T*S EENTRO = -0.07875346
eigenvalues EBANDS = -2600.39729787
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95765349 eV
energy without entropy = -445.87890003 energy(sigma->0) = -445.93140234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.2174104E-03 (-0.4122126E-05)
number of electron 325.9999822 magnetization
augmentation part 9.2375368 magnetization
Broyden mixing:
rms(total) = 0.51170E-02 rms(broyden)= 0.51162E-02
rms(prec ) = 0.58056E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3712
5.8278 2.9237 2.3578 1.8230 1.8230 1.0414 1.0414 0.9673 0.9673 0.8196
0.8196 0.2929 0.7943 0.7943 0.6769 0.6769 0.4742 0.5595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24173.69872826
-Hartree energ DENC = -38861.60646147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18343280
PAW double counting = 34709.09172546 -34039.62333601
entropy T*S EENTRO = -0.07878435
eigenvalues EBANDS = -2600.50504980
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95787090 eV
energy without entropy = -445.87908656 energy(sigma->0) = -445.93160945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.1463528E-03 (-0.7565634E-05)
number of electron 325.9999822 magnetization
augmentation part 9.2367877 magnetization
Broyden mixing:
rms(total) = 0.97146E-03 rms(broyden)= 0.88374E-03
rms(prec ) = 0.10266E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3774
6.1164 3.0599 2.2617 2.1428 1.7075 0.9786 0.9786 0.9040 0.9040 0.8450
0.8450 0.9348 0.9348 0.2929 0.7462 0.7462 0.7247 0.4742 0.5740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24173.69872826
-Hartree energ DENC = -38861.53186412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18093651
PAW double counting = 34707.81384618 -34038.34523098
entropy T*S EENTRO = -0.07879306
eigenvalues EBANDS = -2600.57751424
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95801725 eV
energy without entropy = -445.87922419 energy(sigma->0) = -445.93175290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.1140672E-03 (-0.1151283E-05)
number of electron 325.9999822 magnetization
augmentation part 9.2369002 magnetization
Broyden mixing:
rms(total) = 0.52991E-03 rms(broyden)= 0.52907E-03
rms(prec ) = 0.60614E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4410
7.0230 3.1357 2.5999 2.4616 1.3863 1.3863 1.0126 1.0126 0.9863 0.9863
0.2929 0.8361 0.8361 0.4742 0.7740 0.7740 0.7979 0.7979 0.6763 0.5712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24173.69872826
-Hartree energ DENC = -38861.53610568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18173021
PAW double counting = 34708.80642835 -34039.33817691
entropy T*S EENTRO = -0.07876015
eigenvalues EBANDS = -2600.57384960
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95813132 eV
energy without entropy = -445.87937117 energy(sigma->0) = -445.93187794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.9589930E-04 (-0.1038290E-05)
number of electron 325.9999822 magnetization
augmentation part 9.2362734 magnetization
Broyden mixing:
rms(total) = 0.15421E-02 rms(broyden)= 0.15359E-02
rms(prec ) = 0.17945E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4325
7.2701 3.2483 2.5167 2.5167 1.5086 1.1921 1.1921 0.9531 0.9531 0.9408
0.9408 0.8455 0.8455 0.2929 0.8928 0.7672 0.7672 0.6972 0.6972 0.4742
0.5699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24173.69872826
-Hartree energ DENC = -38861.52979180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18286257
PAW double counting = 34709.35920474 -34039.89106952
entropy T*S EENTRO = -0.07875064
eigenvalues EBANDS = -2600.58128503
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95822722 eV
energy without entropy = -445.87947658 energy(sigma->0) = -445.93197701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2080097E-04 (-0.3649617E-06)
number of electron 325.9999822 magnetization
augmentation part 9.2368485 magnetization
Broyden mixing:
rms(total) = 0.73422E-03 rms(broyden)= 0.71953E-03
rms(prec ) = 0.83144E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4676
7.3511 3.2107 2.7314 2.5477 1.7497 1.7497 1.0183 1.0183 1.0904 1.0904
1.0025 1.0025 0.8307 0.8307 0.2929 0.7803 0.7803 0.4742 0.7268 0.7268
0.7092 0.5723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24173.69872826
-Hartree energ DENC = -38861.53255388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18275508
PAW double counting = 34709.18838142 -34039.72033369
entropy T*S EENTRO = -0.07874695
eigenvalues EBANDS = -2600.57835248
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95824802 eV
energy without entropy = -445.87950107 energy(sigma->0) = -445.93199904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.3302897E-04 (-0.2152868E-06)
number of electron 325.9999822 magnetization
augmentation part 9.2367614 magnetization
Broyden mixing:
rms(total) = 0.42192E-03 rms(broyden)= 0.42187E-03
rms(prec ) = 0.48090E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4880
7.5571 3.8186 2.6943 2.3841 2.0878 1.8017 0.9819 0.9819 1.1533 1.1533
0.9578 0.9578 0.2929 0.8414 0.8414 0.4742 0.8414 0.8414 0.7686 0.7686
0.7262 0.7262 0.5720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24173.69872826
-Hartree energ DENC = -38861.52325938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18272523
PAW double counting = 34708.86205565 -34039.39420386
entropy T*S EENTRO = -0.07875245
eigenvalues EBANDS = -2600.58744871
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95828105 eV
energy without entropy = -445.87952860 energy(sigma->0) = -445.93203023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1613977E-04 (-0.1528097E-06)
number of electron 325.9999822 magnetization
augmentation part 9.2364957 magnetization
Broyden mixing:
rms(total) = 0.58902E-03 rms(broyden)= 0.58526E-03
rms(prec ) = 0.66269E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4935
7.6381 4.1134 2.7931 2.4375 2.4375 1.4763 1.1831 1.1831 0.9660 0.9660
1.0328 1.0328 0.2929 0.8332 0.8332 0.9283 0.9283 0.7947 0.7947 0.4742
0.7126 0.7126 0.7064 0.5721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24173.69872826
-Hartree energ DENC = -38861.51881606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18289101
PAW double counting = 34709.17140586 -34039.70366414
entropy T*S EENTRO = -0.07875626
eigenvalues EBANDS = -2600.59196007
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95829719 eV
energy without entropy = -445.87954093 energy(sigma->0) = -445.93204510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5052381E-05 (-0.6292563E-07)
number of electron 325.9999822 magnetization
augmentation part 9.2364957 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24173.69872826
-Hartree energ DENC = -38861.51867655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18297146
PAW double counting = 34709.18067871 -34039.71285427
entropy T*S EENTRO = -0.07875883
eigenvalues EBANDS = -2600.59226524
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95830224 eV
energy without entropy = -445.87954342 energy(sigma->0) = -445.93204930
--------------------------------------------------------------------------------------------------------
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 -89.9324 2 -89.9397 3 -89.9274 4 -89.9204 5 -90.0720
6 -90.0879 7 -89.8122 8 -90.2799 9 -89.8071 10 -90.2721
11 -89.7315 12 -89.9023 13 -89.9394 14 -89.9313 15 -90.0248
16 -90.2342 17 -90.2002 18 -89.9169 19 -90.2631 20 -89.9794
21 -90.2788 22 -89.9334 23 -89.9496 24 -89.9327 25 -89.9097
26 -90.0039 27 -90.1525 28 -89.8137 29 -90.2819 30 -89.8367
31 -90.2754 32 -89.9044 33 -89.9493 34 -89.9133 35 -89.9846
36 -90.2136 37 -90.3145 38 -89.9206 39 -90.2646 40 -89.9741
41 -90.2755 42 -90.0326 43 -76.1296 44 -76.8559 45 -77.0511
46 -77.0512 47 -76.8093 48 -76.2779 49 -77.0528 50 -77.0598
51 -76.3725 52 -76.8315 53 -77.0444 54 -77.0513 55 -76.8470
56 -76.5400 57 -77.0531 58 -77.0480 59 -40.0545 60 -40.3598
61 -40.3881 62 -39.9272 63 -39.4005 64 -40.3845 65 -40.3633
66 -39.8965 67 -39.9997 68 -40.3704 69 -40.3847 70 -39.9518
71 -40.3867 72 -40.3556 73 -37.3541 74 -67.9076 75 -80.2326
76 -79.4881 77 -80.2316 78 -79.6135 79 -77.7190 80 -79.2256
E-fermi : -0.9567 XC(G=0): -5.5292 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6648 2.00000
2 -24.1579 2.00000
3 -24.0608 2.00000
4 -23.3381 2.00000
5 -23.0110 2.00000
6 -21.9346 2.00000
7 -21.7906 2.00000
8 -21.7471 2.00000
9 -21.6773 2.00000
10 -21.2617 2.00000
11 -21.2600 2.00000
12 -21.2583 2.00000
13 -21.2540 2.00000
14 -21.0960 2.00000
15 -21.0545 2.00000
16 -20.8225 2.00000
17 -20.7625 2.00000
18 -20.6182 2.00000
19 -20.5389 2.00000
20 -20.4903 2.00000
21 -20.3825 2.00000
22 -20.1769 2.00000
23 -14.9073 2.00000
24 -12.4425 2.00000
25 -11.7482 2.00000
26 -11.4385 2.00000
27 -11.3702 2.00000
28 -11.0054 2.00000
29 -10.9508 2.00000
30 -10.8171 2.00000
31 -10.6384 2.00000
32 -10.4878 2.00000
33 -10.4802 2.00000
34 -10.3690 2.00000
35 -10.3579 2.00000
36 -10.2367 2.00000
37 -10.1798 2.00000
38 -10.1346 2.00000
39 -10.1166 2.00000
40 -10.0754 2.00000
41 -9.7426 2.00000
42 -9.7251 2.00000
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44 -9.6381 2.00000
45 -9.5608 2.00000
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47 -9.2907 2.00000
48 -9.2405 2.00000
49 -9.1227 2.00000
50 -8.9078 2.00000
51 -8.8952 2.00000
52 -8.7469 2.00000
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55 -8.3511 2.00000
56 -8.1566 2.00000
57 -7.9287 2.00000
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60 -7.7754 2.00000
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62 -7.6405 2.00000
63 -7.4988 2.00000
64 -7.2911 2.00000
65 -7.1902 2.00000
66 -7.0817 2.00000
67 -7.0344 2.00000
68 -6.9907 2.00000
69 -6.9254 2.00000
70 -6.9204 2.00000
71 -6.8291 2.00000
72 -6.6942 2.00000
73 -6.5874 2.00000
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75 -6.3645 2.00000
76 -6.3320 2.00000
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78 -6.2705 2.00000
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80 -5.9237 2.00000
81 -5.9041 2.00000
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84 -5.7749 2.00000
85 -5.6552 2.00000
86 -5.5968 2.00000
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88 -5.5161 2.00000
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92 -5.0995 2.00000
93 -5.0824 2.00000
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95 -5.0620 2.00000
96 -4.9824 2.00000
97 -4.9450 2.00000
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99 -4.8291 2.00000
100 -4.8047 2.00000
101 -4.7820 2.00000
102 -4.7367 2.00000
103 -4.7222 2.00000
104 -4.6780 2.00000
105 -4.6747 2.00000
106 -4.6162 2.00000
107 -4.5858 2.00000
108 -4.5285 2.00000
109 -4.5020 2.00000
110 -4.4855 2.00000
111 -4.4487 2.00000
112 -4.3029 2.00000
113 -4.2834 2.00000
114 -4.2204 2.00000
115 -4.2011 2.00000
116 -4.1871 2.00000
117 -4.1408 2.00000
118 -4.1232 2.00000
119 -4.0746 2.00000
120 -4.0032 2.00000
121 -3.9586 2.00000
122 -3.8907 2.00000
123 -3.8335 2.00000
124 -3.7984 2.00000
125 -3.7348 2.00000
126 -3.6898 2.00000
127 -3.6248 2.00000
128 -3.6145 2.00000
129 -3.5697 2.00000
130 -3.5611 2.00000
131 -3.5372 2.00000
132 -3.4713 2.00000
133 -3.4162 2.00000
134 -3.3070 2.00000
135 -3.2459 2.00000
136 -3.2338 2.00000
137 -2.9956 2.00000
138 -2.6881 2.00000
139 -2.6790 2.00000
140 -2.6149 2.00000
141 -2.5088 2.00000
142 -2.4310 2.00000
143 -2.4156 2.00000
144 -2.3790 2.00000
145 -2.3721 2.00000
146 -2.3243 2.00000
147 -2.3054 2.00000
148 -2.2898 2.00000
149 -2.2664 2.00000
150 -2.1557 2.00000
151 -2.0897 2.00000
152 -2.0453 2.00000
153 -2.0311 2.00000
154 -1.9598 2.00000
155 -1.9226 2.00000
156 -1.9125 2.00000
157 -1.8485 2.00000
158 -1.7435 2.00000
159 -1.6561 2.00001
160 -1.5224 2.00047
161 -1.0931 1.90670
162 -0.9977 1.33916
163 -0.9796 1.19247
164 -0.6582 -0.05598
165 0.2273 -0.00000
166 0.5541 -0.00000
167 0.5614 -0.00000
168 0.6182 -0.00000
169 0.6212 -0.00000
170 0.6290 -0.00000
171 0.8082 -0.00000
172 0.8419 -0.00000
173 0.8881 -0.00000
174 0.9042 -0.00000
175 0.9943 -0.00000
176 1.0953 -0.00000
177 1.1454 -0.00000
178 1.2835 -0.00000
179 1.5310 -0.00000
180 1.5399 -0.00000
181 1.6335 -0.00000
182 1.6496 -0.00000
183 1.9800 -0.00000
184 1.9933 -0.00000
185 2.0507 -0.00000
186 2.1341 -0.00000
187 2.1908 -0.00000
188 2.2322 -0.00000
189 2.3168 -0.00000
190 2.3503 -0.00000
191 2.3827 -0.00000
192 2.4008 -0.00000
193 2.4569 -0.00000
194 2.4887 -0.00000
195 2.5478 -0.00000
196 2.7051 -0.00000
197 2.7227 -0.00000
198 2.7729 -0.00000
199 2.9187 -0.00000
200 2.9940 -0.00000
201 3.0925 -0.00000
202 3.1000 -0.00000
203 3.1074 -0.00000
204 3.1418 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6638 2.00000
2 -24.1571 2.00000
3 -24.0607 2.00000
4 -23.3389 2.00000
5 -23.0092 2.00000
6 -21.9336 2.00000
7 -21.6348 2.00000
8 -21.6313 2.00000
9 -21.6011 2.00000
10 -21.5982 2.00000
11 -21.5115 2.00000
12 -21.4885 2.00000
13 -20.9431 2.00000
14 -20.9400 2.00000
15 -20.9043 2.00000
16 -20.9004 2.00000
17 -20.6765 2.00000
18 -20.6573 2.00000
19 -20.6156 2.00000
20 -20.5172 2.00000
21 -20.3875 2.00000
22 -20.1772 2.00000
23 -14.9062 2.00000
24 -11.9148 2.00000
25 -11.9063 2.00000
26 -11.2706 2.00000
27 -11.2560 2.00000
28 -11.0284 2.00000
29 -11.0198 2.00000
30 -10.9074 2.00000
31 -10.8999 2.00000
32 -10.7244 2.00000
33 -10.7045 2.00000
34 -10.5909 2.00000
35 -10.5596 2.00000
36 -10.3784 2.00000
37 -10.3700 2.00000
38 -10.3464 2.00000
39 -10.3310 2.00000
40 -9.7848 2.00000
41 -9.7573 2.00000
42 -9.6465 2.00000
43 -9.6358 2.00000
44 -9.5986 2.00000
45 -9.4776 2.00000
46 -9.4715 2.00000
47 -9.4335 2.00000
48 -9.3536 2.00000
49 -9.3015 2.00000
50 -8.7507 2.00000
51 -8.7169 2.00000
52 -8.5832 2.00000
53 -8.5462 2.00000
54 -8.5256 2.00000
55 -8.4405 2.00000
56 -8.2726 2.00000
57 -8.0998 2.00000
58 -7.7237 2.00000
59 -7.6503 2.00000
60 -7.6198 2.00000
61 -7.6031 2.00000
62 -7.5177 2.00000
63 -7.4110 2.00000
64 -7.2796 2.00000
65 -7.0278 2.00000
66 -6.9493 2.00000
67 -6.8454 2.00000
68 -6.7609 2.00000
69 -6.7248 2.00000
70 -6.5910 2.00000
71 -6.5078 2.00000
72 -6.4215 2.00000
73 -6.3226 2.00000
74 -6.1993 2.00000
75 -6.1147 2.00000
76 -6.0522 2.00000
77 -6.0268 2.00000
78 -5.9986 2.00000
79 -5.8759 2.00000
80 -5.8478 2.00000
81 -5.8444 2.00000
82 -5.7012 2.00000
83 -5.6424 2.00000
84 -5.5406 2.00000
85 -5.5370 2.00000
86 -5.4568 2.00000
87 -5.4516 2.00000
88 -5.4283 2.00000
89 -5.3665 2.00000
90 -5.3292 2.00000
91 -5.2995 2.00000
92 -5.2503 2.00000
93 -5.1986 2.00000
94 -5.1433 2.00000
95 -5.1118 2.00000
96 -5.0599 2.00000
97 -5.0362 2.00000
98 -5.0162 2.00000
99 -4.9791 2.00000
100 -4.9612 2.00000
101 -4.8959 2.00000
102 -4.8145 2.00000
103 -4.7784 2.00000
104 -4.7374 2.00000
105 -4.6401 2.00000
106 -4.6105 2.00000
107 -4.5949 2.00000
108 -4.5706 2.00000
109 -4.5378 2.00000
110 -4.4683 2.00000
111 -4.4452 2.00000
112 -4.4003 2.00000
113 -4.3710 2.00000
114 -4.3197 2.00000
115 -4.2732 2.00000
116 -4.2241 2.00000
117 -4.2021 2.00000
118 -4.1494 2.00000
119 -4.1214 2.00000
120 -4.0497 2.00000
121 -4.0227 2.00000
122 -3.9867 2.00000
123 -3.9587 2.00000
124 -3.9306 2.00000
125 -3.8784 2.00000
126 -3.8348 2.00000
127 -3.7938 2.00000
128 -3.7637 2.00000
129 -3.6912 2.00000
130 -3.6152 2.00000
131 -3.4684 2.00000
132 -3.4161 2.00000
133 -3.3876 2.00000
134 -3.3746 2.00000
135 -3.3186 2.00000
136 -3.3044 2.00000
137 -3.2524 2.00000
138 -3.1794 2.00000
139 -3.1375 2.00000
140 -3.1107 2.00000
141 -3.0655 2.00000
142 -3.0010 2.00000
143 -2.9629 2.00000
144 -2.9346 2.00000
145 -2.6405 2.00000
146 -2.5596 2.00000
147 -2.4166 2.00000
148 -2.4114 2.00000
149 -2.3019 2.00000
150 -2.2840 2.00000
151 -2.2153 2.00000
152 -2.2150 2.00000
153 -2.1233 2.00000
154 -2.1128 2.00000
155 -1.9959 2.00000
156 -1.9595 2.00000
157 -1.9426 2.00000
158 -1.9246 2.00000
159 -1.8900 2.00000
160 -1.8646 2.00000
161 -1.8024 2.00000
162 -1.7392 2.00000
163 -1.6617 2.00001
164 -0.9840 1.22836
165 0.3084 -0.00000
166 0.3246 -0.00000
167 0.7635 -0.00000
168 0.7735 -0.00000
169 1.4339 -0.00000
170 1.4891 -0.00000
171 1.5448 -0.00000
172 1.5574 -0.00000
173 1.5724 -0.00000
174 1.5870 -0.00000
175 1.7009 -0.00000
176 1.7134 -0.00000
177 1.8810 -0.00000
178 1.9088 -0.00000
179 2.1208 -0.00000
180 2.1521 -0.00000
181 2.1588 -0.00000
182 2.1826 -0.00000
183 2.2769 -0.00000
184 2.2890 -0.00000
185 2.2976 -0.00000
186 2.3249 -0.00000
187 2.3378 -0.00000
188 2.3618 -0.00000
189 2.5003 -0.00000
190 2.5301 -0.00000
191 2.5561 -0.00000
192 2.5915 -0.00000
193 2.7185 -0.00000
194 2.7683 -0.00000
195 3.2220 -0.00000
196 3.2374 -0.00000
197 3.3254 -0.00000
198 3.3630 -0.00000
199 3.4013 -0.00000
200 3.4154 -0.00000
201 3.4615 -0.00000
202 3.4688 -0.00000
203 3.5502 -0.00000
204 3.6089 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6643 2.00000
2 -24.1576 2.00000
3 -24.0605 2.00000
4 -23.3376 2.00000
5 -23.0104 2.00000
6 -21.9341 2.00000
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10 -21.2610 2.00000
11 -21.2599 2.00000
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106 -4.6054 2.00000
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128 -3.5101 2.00000
129 -3.4997 2.00000
130 -3.4938 2.00000
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135 -3.2120 2.00000
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138 -3.0089 2.00000
139 -2.9007 2.00000
140 -2.8166 2.00000
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144 -2.6467 2.00000
145 -2.3430 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30374.41752-36115.03703 29914.25243 34.55705 102.69232 0.17906
Hartree 34772.38441-29737.16458 33826.28639 -0.15883 93.21348 12.84098
E(xc) -1328.30872 -1329.89894 -1327.67390 0.26613 -0.12209 -0.25155
Local -69404.23065 61584.87396-67962.14322 -33.99494 -200.17494 -20.60646
n-local 889.04050 908.11559 908.21716 -1.33747 0.85685 4.17204
augment -22.42127 -20.66793 -24.08877 -0.03765 -0.02398 0.83978
Kinetic 4567.23986 4546.85733 4503.98275 -0.05270 3.65817 1.97128
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.3216967 -18.3649353 -16.6105139 -0.7584213 0.0998156 -0.8548625
in kB -5.5773551 -13.9896216 -12.6531784 -0.5777329 0.0760352 -0.6511976
external PRESSURE = -10.7400517 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.407E+02 -.883E+02 0.313E+02 -.459E+02 0.894E+02 -.357E+02 0.514E+01 -.110E+01 0.444E+01 0.573E-04 -.264E-04 0.114E-03
-.413E+02 0.110E+03 -.312E+02 0.465E+02 -.111E+03 0.358E+02 -.528E+01 0.808E+00 -.468E+01 -.125E-05 0.423E-04 -.230E-04
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.870E+00 0.470E+01 0.177E-04 -.823E-04 -.155E-04
0.398E+02 -.856E+02 -.277E+02 -.448E+02 0.866E+02 0.320E+02 0.496E+01 -.104E+01 -.431E+01 -.104E-03 0.656E-05 0.150E-03
0.938E+01 -.100E+03 0.175E+02 -.931E+01 0.104E+03 -.234E+02 0.703E-01 -.415E+01 0.583E+01 0.388E-04 0.191E-03 -.146E-03
-.416E+02 0.111E+03 -.308E+02 0.469E+02 -.112E+03 0.355E+02 -.530E+01 0.891E+00 -.470E+01 -.146E-05 -.765E-04 0.160E-04
-.413E+02 0.110E+03 0.300E+02 0.466E+02 -.111E+03 -.346E+02 -.528E+01 0.921E+00 0.463E+01 0.128E-04 0.414E-04 -.615E-07
-.244E+02 -.124E+03 0.245E+02 0.290E+02 0.130E+03 -.249E+02 -.462E+01 -.630E+01 0.341E+00 -.629E-04 -.609E-05 0.400E-04
0.378E+02 -.843E+02 0.310E+02 -.430E+02 0.853E+02 -.353E+02 0.519E+01 -.969E+00 0.437E+01 0.980E-04 -.147E-04 0.155E-03
-.414E+02 0.111E+03 -.312E+02 0.467E+02 -.112E+03 0.359E+02 -.529E+01 0.835E+00 -.469E+01 0.121E-04 0.361E-04 -.128E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.886E+00 0.470E+01 0.499E-05 -.822E-04 -.109E-04
0.327E+02 -.853E+02 -.321E+02 -.376E+02 0.863E+02 0.365E+02 0.485E+01 -.989E+00 -.442E+01 -.119E-03 -.516E-05 0.147E-03
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.530E+01 0.861E+00 -.470E+01 0.169E-04 -.817E-04 0.302E-04
-.413E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.528E+01 0.862E+00 0.465E+01 0.134E-04 0.413E-04 -.774E-05
-.493E+00 -.574E+02 0.767E+01 0.635E+00 0.511E+02 -.840E+01 -.232E+00 0.652E+01 0.853E+00 0.460E-05 -.452E-03 -.210E-04
0.253E+02 -.595E+03 -.573E+02 -.303E+02 0.609E+03 0.572E+02 0.506E+01 -.134E+02 0.658E-01 0.630E-04 0.190E-03 0.127E-03
-.206E+03 -.822E+03 -.557E+02 0.251E+03 0.837E+03 0.482E+02 -.448E+02 -.145E+02 0.752E+01 -.306E-03 0.571E-03 -.794E-03
0.124E+03 -.865E+03 0.340E+03 -.142E+03 0.882E+03 -.377E+03 0.181E+02 -.171E+02 0.376E+02 0.259E-03 -.144E-03 0.988E-03
0.450E+02 -.805E+03 -.325E+03 -.562E+02 0.819E+03 0.369E+03 0.112E+02 -.144E+02 -.437E+02 -.347E-03 0.292E-03 -.114E-02
0.188E+03 -.761E+03 -.348E+02 -.210E+03 0.771E+03 0.422E+02 0.223E+02 -.108E+02 -.735E+01 0.239E-03 0.897E-03 0.478E-03
0.135E+02 -.822E+03 -.272E+02 -.154E+02 0.867E+03 0.330E+02 0.193E+01 -.453E+02 -.580E+01 -.444E-04 -.867E-03 -.509E-04
-.240E+03 -.695E+03 0.234E+03 0.273E+03 0.697E+03 -.248E+03 -.328E+02 -.231E+01 0.143E+02 0.110E-03 0.473E-03 0.121E-02
-----------------------------------------------------------------------------------------------
-.793E+02 0.694E+02 0.393E+02 -.568E-13 -.114E-12 0.853E-13 0.793E+02 -.694E+02 -.393E+02 -.311E-03 0.527E-02 0.125E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51014 7.80077 0.67706 0.003910 -0.001134 0.004970
6.51513 9.75918 4.81519 0.004377 -0.006290 0.000048
0.76253 7.79234 2.08603 0.002020 -0.000471 -0.001866
0.76318 9.71608 3.44263 0.007542 -0.003006 0.007514
6.59022 13.74974 4.76611 0.023566 0.021689 -0.004620
0.79256 13.62029 3.30382 0.036794 0.019183 0.024551
6.49294 11.62745 0.72206 0.035133 -0.010928 -0.012099
6.48233 5.82609 4.79262 0.000877 -0.003557 0.000548
0.76129 11.61716 2.08411 0.011984 0.001199 0.011173
0.73308 5.80585 3.39880 0.000181 -0.001021 -0.000515
2.69078 16.69337 5.61076 -0.183992 0.080829 0.051418
6.51492 7.80750 6.12418 0.000195 -0.003669 0.008503
6.50912 9.74388 10.17594 0.001782 -0.012857 -0.007415
0.76498 7.84198 7.52911 0.004580 0.003328 -0.007141
0.77062 9.83334 8.81278 0.010061 0.017617 -0.009514
6.53270 13.61420 10.30643 -0.006327 0.013183 -0.004094
0.79526 13.75477 8.89412 0.001305 0.081172 -0.014330
6.52298 11.76313 6.06853 0.002145 -0.025101 0.031832
6.48263 5.80799 10.21475 0.002386 -0.001937 -0.000849
0.77615 11.81673 7.48016 0.004260 0.027187 0.002108
0.73685 5.83856 8.83127 0.000115 -0.002372 0.005255
2.67917 7.80099 0.67826 -0.000788 0.003597 0.005744
2.68343 9.74813 4.80495 -0.003725 0.051118 0.025896
4.59515 7.80678 2.08571 0.000086 -0.010345 -0.005197
4.60355 9.72900 3.44753 -0.003932 -0.001832 0.004069
2.69417 13.71227 4.72479 0.007387 -0.213705 -0.167186
4.65125 13.72813 3.38173 0.031712 -0.002240 -0.011246
2.71356 11.62379 0.74816 -0.012275 -0.010890 -0.003161
2.64762 5.81698 4.79114 0.001296 0.006940 -0.001107
4.61728 11.68154 2.16296 -0.004686 -0.019385 -0.015011
4.56554 5.81989 3.40142 0.003446 -0.006601 0.001077
2.67517 7.79844 6.12078 0.000627 0.020564 -0.001328
2.69179 9.74856 10.18440 -0.006131 -0.006637 -0.005140
4.59387 7.81994 7.51629 -0.001135 -0.001808 -0.002061
4.59959 9.79875 8.80112 -0.003086 -0.004533 0.009932
2.71357 13.60381 10.33379 0.000010 0.001776 -0.002073
4.60567 13.71555 8.87415 0.004813 0.055825 -0.025723
2.69478 11.74825 6.07276 -0.002120 0.036384 -0.008336
2.65290 5.80793 10.21618 0.004578 -0.002863 -0.000012
4.61000 11.77701 7.48614 -0.012844 0.009565 -0.005622
4.56719 5.82590 8.82797 0.000918 -0.002628 0.000149
4.52437 16.78843 8.05893 -0.001847 -0.073355 0.095622
2.57276 15.01257 5.66330 -0.172985 -0.287631 0.277399
0.86715 14.92931 2.25883 -0.008617 0.000932 -0.009862
2.56603 4.51064 5.85527 0.001698 0.009005 0.000860
0.64799 4.49535 2.33986 0.002215 0.001623 0.001725
2.78804 14.92975 0.50624 0.000575 -0.009534 0.012151
0.83717 15.30723 8.46664 -0.013479 -0.063229 0.007966
2.56604 4.50358 0.44498 0.001728 0.003291 -0.000712
0.65119 4.55894 7.73578 0.001674 0.004683 0.002841
6.69792 14.96787 5.85235 0.083636 -0.004481 -0.002454
4.72577 14.98003 2.27508 0.011600 -0.008373 -0.030850
6.39564 4.52274 5.86011 0.001015 0.000314 -0.001424
4.48321 4.51159 2.33961 0.000309 0.000275 -0.000596
6.60183 14.94579 0.47383 -0.002963 0.003343 0.027140
4.56924 15.12050 8.05784 -0.063971 0.056283 0.017472
6.39769 4.50349 0.44321 0.001325 0.002621 -0.001396
4.48096 4.53948 7.74062 0.002776 0.002537 0.002306
0.09970 15.05349 1.61493 -0.007449 0.002120 -0.007880
7.15534 4.44075 6.51292 0.002011 -0.001438 -0.000181
1.40668 4.40540 1.68845 0.001823 -0.002018 -0.000239
2.01936 15.04763 1.15843 0.009364 0.006967 -0.003437
0.83058 15.85964 7.63202 0.139210 0.027874 -0.082416
7.15635 4.41034 1.09446 0.001903 -0.001843 -0.000630
1.41423 4.46032 7.08888 0.001411 -0.001277 -0.000046
7.29663 15.75164 5.78119 -0.044201 0.008087 -0.021866
3.94772 15.08456 1.63868 -0.001407 0.015762 0.015393
3.32466 4.42532 6.50835 0.003544 0.000017 -0.000299
5.24159 4.41925 1.68800 0.002000 -0.000940 -0.000105
5.84759 15.05650 1.14437 -0.016054 0.016394 0.004389
3.32467 4.41462 1.09676 0.001547 -0.001578 -0.000041
5.24225 4.44938 7.09038 0.002037 -0.003667 0.000295
3.37826 19.05067 7.03997 -0.090187 0.269018 0.124776
3.40572 17.44029 6.98689 0.032643 0.124945 0.019608
6.03712 17.23298 7.80991 -0.097959 0.061138 -0.051007
2.02672 17.27164 4.25666 0.005995 0.181461 -0.046543
4.16400 17.21628 9.55547 0.026301 -0.036455 0.089796
1.07407 16.78627 6.35608 0.018119 -0.141241 0.046899
3.34219 20.02951 7.16299 0.032915 -0.142775 -0.062701
4.23606 16.67070 4.92982 0.164702 -0.114201 -0.301094
-----------------------------------------------------------------------------------
total drift: 0.023558 0.000279 0.052621
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9583022427 eV
energy without entropy= -445.8795434155 energy(sigma->0) = -445.93204930
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.930 0.062 1.715
3 0.725 0.925 0.057 1.707
4 0.723 0.934 0.062 1.720
5 0.705 0.918 0.172 1.796
6 0.714 0.918 0.153 1.785
7 0.727 0.940 0.059 1.726
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.599 0.904 0.469 1.972
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.921 0.056 1.703
15 0.723 0.916 0.059 1.699
16 0.719 0.903 0.153 1.776
17 0.709 0.904 0.184 1.797
18 0.727 0.919 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.727 0.910 0.054 1.691
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.928 0.061 1.713
24 0.725 0.924 0.057 1.706
25 0.723 0.935 0.063 1.721
26 0.706 0.928 0.188 1.822
27 0.714 0.904 0.153 1.771
28 0.727 0.939 0.059 1.724
29 0.706 0.914 0.148 1.769
30 0.728 0.929 0.058 1.715
31 0.707 0.915 0.148 1.770
32 0.725 0.927 0.057 1.709
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.718 0.906 0.154 1.778
37 0.707 0.902 0.176 1.785
38 0.727 0.918 0.055 1.700
39 0.706 0.917 0.149 1.772
40 0.726 0.916 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.629 0.951 0.481 2.061
43 1.242 2.967 0.006 4.215
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.937 0.009 4.194
48 1.241 2.954 0.008 4.203
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.946 0.009 4.198
52 1.247 2.939 0.009 4.195
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.238 2.964 0.005 4.207
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.133 0.006 0.000 0.139
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.140 0.006 0.000 0.146
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.130 0.007 0.000 0.137
74 1.009 2.082 0.006 3.097
75 1.475 3.748 0.006 5.228
76 1.473 3.753 0.005 5.231
77 1.474 3.749 0.006 5.229
78 1.471 3.739 0.003 5.213
79 1.471 3.739 0.006 5.217
80 1.476 3.731 0.004 5.211
--------------------------------------------------
tot 61.80 110.37 5.05 177.22
total amount of memory used by VASP MPI-rank0 810221. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9206. 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): 794.666
User time (sec): 792.838
System time (sec): 1.828
Elapsed time (sec): 794.808
Maximum memory used (kb): 1589504.
Average memory used (kb): N/A
Minor page faults: 175338
Major page faults: 0
Voluntary context switches: 8542