iterations/neb0_image03_iter25_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 13:44:48
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.542 0.437- 51 1.65 6 2.36 27 2.37 18 2.39
6 0.104 0.537 0.307- 44 1.68 9 2.36 5 2.36 26 2.37
7 0.848 0.458 0.066- 13 2.34 16 2.36 30 2.36 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.331 0.658 0.528- 76 1.59 43 1.63 78 1.63 74 1.67
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.813- 14 2.36 13 2.36 33 2.36 20 2.38
16 0.848 0.537 0.950- 55 1.68 7 2.36 17 2.36 37 2.37
17 0.099 0.542 0.823- 48 1.65 16 2.36 36 2.37 20 2.42
18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.39
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.692- 15 2.38 18 2.38 38 2.38 17 2.42
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.33 2 2.35 24 2.36 23 2.36
26 0.354 0.541 0.435- 43 1.64 27 2.37 6 2.37 38 2.40
27 0.606 0.538 0.309- 52 1.68 30 2.36 5 2.37 26 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.195- 25 2.33 7 2.36 27 2.36 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 14 2.37 34 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.349 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37
37 0.597 0.540 0.822- 56 1.64 36 2.36 16 2.37 40 2.39
38 0.350 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.40
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.600 0.660 0.743- 77 1.60 75 1.61 56 1.63 74 1.67
43 0.360 0.595 0.519- 11 1.63 26 1.64
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.047- 62 1.01 36 1.68
48 0.126 0.599 0.754- 63 0.94 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.853 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.045- 70 1.01 16 1.68
56 0.594 0.595 0.742- 42 1.63 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.038 0.623 0.731- 48 0.94
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.945 0.621 0.523- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.450 0.726 0.643- 74 1.08
74 0.453 0.683 0.642- 73 1.08 42 1.67 11 1.67
75 0.802 0.675 0.721- 42 1.61
76 0.363 0.678 0.391- 11 1.59
77 0.557 0.681 0.879- 42 1.60
78 0.124 0.668 0.554- 11 1.63
79 0.443 0.786 0.652-
80 0.572 0.764 0.521-
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)
0.848375060 0.307133590 0.062926450
0.848752990 0.385134020 0.444588590
0.098320720 0.307019850 0.192977940
0.098487480 0.383147640 0.317881670
0.856128130 0.541531280 0.436669210
0.103568180 0.537364670 0.307290390
0.848412490 0.458300580 0.065702260
0.844916020 0.229326850 0.442141970
0.099317500 0.458294700 0.192775790
0.094786100 0.228590390 0.313958540
0.330813320 0.658189220 0.528070830
0.848775210 0.307685420 0.564508170
0.849085540 0.383681310 0.938987140
0.098664410 0.308128790 0.693910410
0.099454750 0.386181580 0.812504340
0.848021490 0.537014420 0.949663480
0.098566530 0.542091320 0.822931130
0.850065810 0.464006060 0.561737670
0.844976110 0.228529800 0.942645460
0.099070440 0.464659550 0.692481160
0.095004430 0.229445200 0.814859180
0.348342240 0.307113560 0.062987830
0.349053490 0.384812900 0.444039520
0.598391260 0.307161850 0.192918530
0.599260140 0.383239530 0.317874910
0.354177780 0.540894180 0.435231050
0.605933480 0.538494160 0.308804360
0.350863780 0.458286670 0.066733240
0.344879090 0.229080200 0.441993840
0.600554770 0.458963320 0.195028440
0.594933080 0.228720570 0.313944390
0.348383710 0.307424530 0.564431200
0.349596100 0.383754360 0.939470070
0.598565600 0.307881140 0.693496110
0.599289620 0.385851240 0.812229330
0.349340990 0.536701710 0.950843120
0.597387180 0.540497390 0.822352860
0.349848890 0.463545430 0.562597970
0.344899350 0.228516260 0.942763780
0.600186010 0.464341570 0.692439860
0.594877980 0.229274690 0.814879280
0.599554160 0.659736630 0.742949040
0.359504040 0.594620920 0.519170600
0.111883740 0.589519390 0.211337400
0.333888420 0.177830320 0.541184520
0.083608440 0.176927410 0.215896490
0.362205280 0.588755500 0.046563020
0.125936080 0.599408930 0.753618930
0.333724380 0.176978930 0.041156270
0.083918400 0.178632640 0.714467530
0.853047350 0.594362130 0.525973080
0.614188490 0.589826430 0.210919070
0.833759430 0.178130890 0.541502280
0.583912400 0.177077950 0.215824570
0.862196980 0.589394810 0.044517600
0.593809420 0.595323850 0.742288580
0.833865050 0.177014930 0.041101390
0.583771100 0.178390920 0.714662500
0.012143670 0.593590120 0.151131430
0.933068320 0.174753120 0.601610560
0.182718590 0.173342640 0.155851330
0.262125880 0.593621320 0.106229960
0.037811980 0.623421840 0.730591360
0.932896150 0.173448380 0.101242750
0.183401400 0.175036640 0.654592030
0.944662730 0.621409100 0.522671730
0.513542840 0.593939790 0.151245310
0.433073970 0.174424490 0.601351830
0.682932400 0.173479930 0.155700270
0.762573000 0.593834720 0.104760250
0.432825530 0.173423630 0.101223170
0.683203210 0.174936200 0.654673410
0.450424450 0.725583170 0.643031870
0.452911360 0.683052850 0.642336720
0.802043350 0.674678360 0.721369510
0.363293330 0.678372820 0.391374610
0.556675730 0.680506970 0.878785680
0.123792300 0.668283890 0.554495840
0.442670300 0.785682840 0.652068610
0.572151740 0.763667380 0.520508770
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)
0.84837506 0.30713359 0.06292645
0.84875299 0.38513402 0.44458859
0.09832072 0.30701985 0.19297794
0.09848748 0.38314764 0.31788167
0.85612813 0.54153128 0.43666921
0.10356818 0.53736467 0.30729039
0.84841249 0.45830058 0.06570226
0.84491602 0.22932685 0.44214197
0.09931750 0.45829470 0.19277579
0.09478610 0.22859039 0.31395854
0.33081332 0.65818922 0.52807083
0.84877521 0.30768542 0.56450817
0.84908554 0.38368131 0.93898714
0.09866441 0.30812879 0.69391041
0.09945475 0.38618158 0.81250434
0.84802149 0.53701442 0.94966348
0.09856653 0.54209132 0.82293113
0.85006581 0.46400606 0.56173767
0.84497611 0.22852980 0.94264546
0.09907044 0.46465955 0.69248116
0.09500443 0.22944520 0.81485918
0.34834224 0.30711356 0.06298783
0.34905349 0.38481290 0.44403952
0.59839126 0.30716185 0.19291853
0.59926014 0.38323953 0.31787491
0.35417778 0.54089418 0.43523105
0.60593348 0.53849416 0.30880436
0.35086378 0.45828667 0.06673324
0.34487909 0.22908020 0.44199384
0.60055477 0.45896332 0.19502844
0.59493308 0.22872057 0.31394439
0.34838371 0.30742453 0.56443120
0.34959610 0.38375436 0.93947007
0.59856560 0.30788114 0.69349611
0.59928962 0.38585124 0.81222933
0.34934099 0.53670171 0.95084312
0.59738718 0.54049739 0.82235286
0.34984889 0.46354543 0.56259797
0.34489935 0.22851626 0.94276378
0.60018601 0.46434157 0.69243986
0.59487798 0.22927469 0.81487928
0.59955416 0.65973663 0.74294904
0.35950404 0.59462092 0.51917060
0.11188374 0.58951939 0.21133740
0.33388842 0.17783032 0.54118452
0.08360844 0.17692741 0.21589649
0.36220528 0.58875550 0.04656302
0.12593608 0.59940893 0.75361893
0.33372438 0.17697893 0.04115627
0.08391840 0.17863264 0.71446753
0.85304735 0.59436213 0.52597308
0.61418849 0.58982643 0.21091907
0.83375943 0.17813089 0.54150228
0.58391240 0.17707795 0.21582457
0.86219698 0.58939481 0.04451760
0.59380942 0.59532385 0.74228858
0.83386505 0.17701493 0.04110139
0.58377110 0.17839092 0.71466250
0.01214367 0.59359012 0.15113143
0.93306832 0.17475312 0.60161056
0.18271859 0.17334264 0.15585133
0.26212588 0.59362132 0.10622996
0.03781198 0.62342184 0.73059136
0.93289615 0.17344838 0.10124275
0.18340140 0.17503664 0.65459203
0.94466273 0.62140910 0.52267173
0.51354284 0.59393979 0.15124531
0.43307397 0.17442449 0.60135183
0.68293240 0.17347993 0.15570027
0.76257300 0.59383472 0.10476025
0.43282553 0.17342363 0.10122317
0.68320321 0.17493620 0.65467341
0.45042445 0.72558317 0.64303187
0.45291136 0.68305285 0.64233672
0.80204335 0.67467836 0.72136951
0.36329333 0.67837282 0.39137461
0.55667573 0.68050697 0.87878568
0.12379230 0.66828389 0.55449584
0.44267030 0.78568284 0.65206861
0.57215174 0.76366738 0.52050877
position of ions in cartesian coordinates (Angst):
6.50118292 7.77852673 0.68195030
6.50407904 9.75398122 4.81812214
0.75344151 7.77564613 2.09135211
0.75471941 9.70367376 3.44496631
6.56059547 13.71492950 4.73229776
0.79365332 13.60940511 3.33018585
6.50146975 11.60701215 0.71203247
6.47467595 5.80797767 4.79160749
0.76107993 11.60686323 2.08916136
0.72635536 5.78932594 3.40245033
2.53505555 16.66943182 5.72284088
6.50424931 7.79250248 6.11772181
6.50662740 9.71718959 10.17604777
0.75607524 7.80373136 7.52008753
0.76213169 9.78051193 8.80532078
6.49847348 13.60053460 10.29175005
0.75532518 13.72911319 8.91831862
6.51413931 11.75151028 6.08769718
6.47513643 5.78779142 10.21569394
0.75918669 11.76806070 7.50459838
0.72802845 5.81097502 8.83084080
2.66938142 7.77801944 0.68261549
2.67483180 9.74584847 4.81217173
4.58553206 7.77924245 2.09070827
4.59219038 9.70600098 3.44489305
2.71409975 13.69879418 4.71671205
4.64332885 13.63801079 3.34659314
2.68870423 11.60665986 0.72320547
2.64284295 5.80173096 4.79000216
4.60211126 11.62379683 2.11357391
4.55903169 5.79262290 3.40229698
2.66969921 7.78589513 6.11688767
2.67898987 9.71903967 10.18128141
4.58686805 7.79745933 7.51559765
4.59241629 9.77214567 8.80234043
2.67703494 13.59261485 10.30453411
4.57783770 13.68874500 8.91205176
2.68092703 11.73984427 6.09702048
2.64299821 5.78744850 10.21697620
4.59928541 11.76000747 7.50415080
4.55860945 5.80665665 8.83105863
4.59444348 16.70862184 8.05153191
2.75491541 15.05948834 5.62638678
0.85737629 14.93028598 2.29031835
2.55862035 4.50376625 5.86495735
0.64069984 4.48089897 2.33972640
2.77561528 14.91093954 0.50461555
0.96506077 15.18075044 8.16716429
2.55736330 4.48220378 0.44602120
0.64307509 4.52408597 7.74287038
6.53698715 15.05293418 5.70010702
4.70658782 14.93806213 2.28578480
6.38918189 4.51137855 5.86840100
4.47457911 4.48471158 2.33894698
6.60710168 14.92713084 0.48244881
4.55042097 15.07729089 8.04437434
6.38999126 4.48311552 0.44542645
4.47349632 4.51796412 7.74498332
0.09305816 15.03338210 1.63785060
7.15019584 4.42583247 6.51981006
1.40019083 4.39011037 1.68900138
2.00869683 15.03417227 1.15124170
0.28975698 15.78890620 7.91760852
7.14887649 4.39278836 1.09719400
1.40542327 4.43301295 7.09398402
7.23904497 15.73793115 5.66432943
3.93533014 15.04223791 1.63908475
3.31868914 4.41750952 6.51700613
5.23337927 4.39358740 1.68736431
5.84367316 15.03957689 1.13531407
3.31678532 4.39216154 1.09698181
5.23545452 4.43046919 7.09486596
3.45164760 18.37626448 6.96870356
3.47070504 17.29913309 6.96117004
6.14613840 17.08703908 7.81766894
2.78395312 17.18060571 4.24142841
4.26586179 17.23465562 9.52362890
0.94863277 16.92509145 6.00921559
3.39222678 19.89836074 7.06663706
4.38445600 19.34079280 5.64088887
--------------------------------------------------------------------------------------------------------
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 810229. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9214. 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 4213 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2099455E+04 (-0.1160120E+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 = 22478.52492701
-Hartree energ DENC = -36658.78487588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.82117804
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00647945
eigenvalues EBANDS = -530.19981838
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2099.45524313 eV
energy without entropy = 2099.44876368 energy(sigma->0) = 2099.45308331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2236823E+04 (-0.2146927E+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 = 22478.52492701
-Hartree energ DENC = -36658.78487588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.82117804
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01762036
eigenvalues EBANDS = -2767.03438476
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.36818233 eV
energy without entropy = -137.38580269 energy(sigma->0) = -137.37405578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3267412E+03 (-0.3215181E+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 = 22478.52492701
-Hartree energ DENC = -36658.78487588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.82117804
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03205516
eigenvalues EBANDS = -3093.72587166
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.10934475 eV
energy without entropy = -464.07728959 energy(sigma->0) = -464.09865970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1320981E+02 (-0.1315819E+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 = 22478.52492701
-Hartree energ DENC = -36658.78487588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.82117804
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03062152
eigenvalues EBANDS = -3106.93711192
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.31915138 eV
energy without entropy = -477.28852986 energy(sigma->0) = -477.30894420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4794528E+00 (-0.4791978E+00)
number of electron 326.0000016 magnetization
augmentation part 12.3363808 magnetization
Broyden mixing:
rms(total) = 0.43321E+01 rms(broyden)= 0.43290E+01
rms(prec ) = 0.45325E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.52492701
-Hartree energ DENC = -36658.78487588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.82117804
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03070262
eigenvalues EBANDS = -3107.41648361
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.79860417 eV
energy without entropy = -477.76790155 energy(sigma->0) = -477.78836996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2596971E+02 (-0.1472078E+02)
number of electron 326.0000077 magnetization
augmentation part 7.9067614 magnetization
Broyden mixing:
rms(total) = 0.41590E+01 rms(broyden)= 0.41569E+01
rms(prec ) = 0.45611E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5323
0.5323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.52492701
-Hartree energ DENC = -37048.98422748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.92761786
PAW double counting = 19971.28481022 -19302.78135652
entropy T*S EENTRO = 0.01919569
eigenvalues EBANDS = -2711.70173216
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -451.82889116 eV
energy without entropy = -451.84808685 energy(sigma->0) = -451.83528973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.2420353E+01 (-0.1327874E+02)
number of electron 326.0000010 magnetization
augmentation part 9.6199090 magnetization
Broyden mixing:
rms(total) = 0.21920E+01 rms(broyden)= 0.21891E+01
rms(prec ) = 0.23287E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7599
1.1611 0.3588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.52492701
-Hartree energ DENC = -37084.35684964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.48184493
PAW double counting = 23525.22005723 -22854.79767880
entropy T*S EENTRO = -0.02199469
eigenvalues EBANDS = -2679.18142462
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.24924436 eV
energy without entropy = -454.22724967 energy(sigma->0) = -454.24191279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.6535637E+01 (-0.9817704E+00)
number of electron 326.0000016 magnetization
augmentation part 9.6622150 magnetization
Broyden mixing:
rms(total) = 0.13617E+01 rms(broyden)= 0.13616E+01
rms(prec ) = 0.14958E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1142
0.4006 0.9538 1.9882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.52492701
-Hartree energ DENC = -37134.38008085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.33811290
PAW double counting = 29078.28351664 -28408.81371968
entropy T*S EENTRO = -0.01203374
eigenvalues EBANDS = -2626.53620377
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.71360729 eV
energy without entropy = -447.70157355 energy(sigma->0) = -447.70959604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1118835E+01 (-0.1708206E+01)
number of electron 326.0000055 magnetization
augmentation part 8.8446782 magnetization
Broyden mixing:
rms(total) = 0.12098E+01 rms(broyden)= 0.11996E+01
rms(prec ) = 0.12667E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8865
1.9705 0.9689 0.3885 0.2181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.52492701
-Hartree energ DENC = -37160.31608149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.61184374
PAW double counting = 34834.84133959 -34166.57114966
entropy T*S EENTRO = 0.02477331
eigenvalues EBANDS = -2604.59229939
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.59477267 eV
energy without entropy = -446.61954598 energy(sigma->0) = -446.60303044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.8255492E+00 (-0.4007466E+00)
number of electron 326.0000050 magnetization
augmentation part 8.8569812 magnetization
Broyden mixing:
rms(total) = 0.10637E+01 rms(broyden)= 0.10628E+01
rms(prec ) = 0.11137E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8359
1.9281 0.9649 0.3999 0.4434 0.4434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.52492701
-Hartree energ DENC = -37162.12424381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.64949617
PAW double counting = 34954.61693883 -34286.10680147
entropy T*S EENTRO = 0.03933552
eigenvalues EBANDS = -2602.25074991
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76922345 eV
energy without entropy = -445.80855897 energy(sigma->0) = -445.78233529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.5011797E+00 (-0.3300723E-01)
number of electron 326.0000055 magnetization
augmentation part 8.8606089 magnetization
Broyden mixing:
rms(total) = 0.97194E+00 rms(broyden)= 0.97157E+00
rms(prec ) = 0.10290E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9131
1.6632 1.0648 1.0648 0.9249 0.3980 0.3629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.52492701
-Hartree energ DENC = -37161.26661663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.56041500
PAW double counting = 34692.66314199 -34023.89137162
entropy T*S EENTRO = 0.01178977
eigenvalues EBANDS = -2602.75220349
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26804376 eV
energy without entropy = -445.27983352 energy(sigma->0) = -445.27197368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.8959098E+00 (-0.5970121E+00)
number of electron 326.0000017 magnetization
augmentation part 9.6555546 magnetization
Broyden mixing:
rms(total) = 0.10463E+01 rms(broyden)= 0.10338E+01
rms(prec ) = 0.11593E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9314
2.1748 1.0327 1.0327 0.7723 0.7723 0.3846 0.3503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.52492701
-Hartree energ DENC = -37162.95204306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.77991039
PAW double counting = 33622.15641679 -32952.59455218
entropy T*S EENTRO = 0.01851109
eigenvalues EBANDS = -2600.18717817
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37213391 eV
energy without entropy = -444.39064500 energy(sigma->0) = -444.37830428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.4445026E-01 (-0.1213016E+01)
number of electron 326.0000050 magnetization
augmentation part 8.9358157 magnetization
Broyden mixing:
rms(total) = 0.60745E+00 rms(broyden)= 0.59310E+00
rms(prec ) = 0.64895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9050
2.2730 1.2141 1.0747 0.8354 0.5607 0.5607 0.3851 0.3365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.52492701
-Hartree energ DENC = -37162.62563945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22905823
PAW double counting = 34735.57101887 -34066.19408414
entropy T*S EENTRO = 0.00411464
eigenvalues EBANDS = -2601.80785354
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41658417 eV
energy without entropy = -444.42069881 energy(sigma->0) = -444.41795572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.4318824E+00 (-0.7052656E-01)
number of electron 326.0000044 magnetization
augmentation part 9.0856768 magnetization
Broyden mixing:
rms(total) = 0.17153E+00 rms(broyden)= 0.17116E+00
rms(prec ) = 0.18845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9321
2.3049 1.2141 1.2141 1.0636 0.5735 0.5735 0.7213 0.3775 0.3463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.52492701
-Hartree energ DENC = -37165.79417713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13471129
PAW double counting = 34590.89749068 -33921.36484598
entropy T*S EENTRO = -0.01811459
eigenvalues EBANDS = -2598.24656724
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.98470173 eV
energy without entropy = -443.96658715 energy(sigma->0) = -443.97866354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2219241E-01 (-0.9767882E-02)
number of electron 326.0000036 magnetization
augmentation part 9.2726747 magnetization
Broyden mixing:
rms(total) = 0.25937E+00 rms(broyden)= 0.25641E+00
rms(prec ) = 0.27761E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9764
2.2906 1.5633 1.5633 0.8965 0.8236 0.8236 0.5368 0.5368 0.3801 0.3489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.52492701
-Hartree energ DENC = -37167.55128314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09969185
PAW double counting = 34653.24788396 -33983.67414358
entropy T*S EENTRO = -0.06738349
eigenvalues EBANDS = -2596.46846096
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.00689414 eV
energy without entropy = -443.93951065 energy(sigma->0) = -443.98443298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.3080659E-02 (-0.2430129E-02)
number of electron 326.0000039 magnetization
augmentation part 9.2028116 magnetization
Broyden mixing:
rms(total) = 0.89718E-01 rms(broyden)= 0.89387E-01
rms(prec ) = 0.96101E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0441
2.3476 1.9553 1.9553 0.8945 0.8945 0.9110 0.7429 0.5278 0.5278 0.3787
0.3492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.52492701
-Hartree energ DENC = -37170.78135681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23424330
PAW double counting = 34799.74822531 -34130.22120007
entropy T*S EENTRO = -0.05136600
eigenvalues EBANDS = -2593.33916043
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.00381348 eV
energy without entropy = -443.95244748 energy(sigma->0) = -443.98669148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1831181E-01 (-0.7947883E-03)
number of electron 326.0000036 magnetization
augmentation part 9.2601336 magnetization
Broyden mixing:
rms(total) = 0.19823E+00 rms(broyden)= 0.19783E+00
rms(prec ) = 0.22027E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0577
2.2703 2.1393 1.5537 1.5537 0.8919 0.8919 0.7917 0.7917 0.5401 0.5401
0.3790 0.3495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.52492701
-Hartree energ DENC = -37174.08766213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34021707
PAW double counting = 34882.04999022 -34212.53085987
entropy T*S EENTRO = -0.06538755
eigenvalues EBANDS = -2590.13522424
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.02212529 eV
energy without entropy = -443.95673774 energy(sigma->0) = -444.00032944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.2050323E-01 (-0.5708743E-03)
number of electron 326.0000041 magnetization
augmentation part 9.1535839 magnetization
Broyden mixing:
rms(total) = 0.48971E-01 rms(broyden)= 0.43430E-01
rms(prec ) = 0.48323E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0867
2.5564 1.9615 1.8140 1.8140 1.0708 0.9146 0.9146 0.5443 0.5443 0.6323
0.6323 0.3495 0.3791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.52492701
-Hartree energ DENC = -37174.01472504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40775989
PAW double counting = 34888.59682431 -34219.08404149
entropy T*S EENTRO = -0.03448061
eigenvalues EBANDS = -2590.27976035
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.00162207 eV
energy without entropy = -443.96714146 energy(sigma->0) = -443.99012853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1482962E-01 (-0.3216402E-03)
number of electron 326.0000041 magnetization
augmentation part 9.1562796 magnetization
Broyden mixing:
rms(total) = 0.33216E-01 rms(broyden)= 0.33057E-01
rms(prec ) = 0.36645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1083
2.8065 2.5635 1.4131 1.4131 1.1044 1.1044 0.9852 0.9852 0.5446 0.5446
0.6616 0.6616 0.3495 0.3790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.52492701
-Hartree energ DENC = -37175.21467346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45342326
PAW double counting = 34906.15954513 -34236.65407357
entropy T*S EENTRO = -0.03626600
eigenvalues EBANDS = -2589.13120827
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.01645169 eV
energy without entropy = -443.98018569 energy(sigma->0) = -444.00436302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1199667E-02 (-0.7098840E-04)
number of electron 326.0000040 magnetization
augmentation part 9.1839100 magnetization
Broyden mixing:
rms(total) = 0.30422E-01 rms(broyden)= 0.29856E-01
rms(prec ) = 0.33792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1119
2.7702 2.3173 1.6304 1.6304 1.2379 1.2379 0.8898 0.8898 0.9441 0.5451
0.5451 0.6555 0.6555 0.3790 0.3495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.52492701
-Hartree energ DENC = -37176.07151649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45468499
PAW double counting = 34906.15814504 -34236.65518403
entropy T*S EENTRO = -0.04628130
eigenvalues EBANDS = -2588.26430079
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.01765135 eV
energy without entropy = -443.97137005 energy(sigma->0) = -444.00222425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.5684617E-03 (-0.4349924E-04)
number of electron 326.0000040 magnetization
augmentation part 9.1741034 magnetization
Broyden mixing:
rms(total) = 0.65410E-02 rms(broyden)= 0.63591E-02
rms(prec ) = 0.77152E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0895
2.7605 2.2120 1.6727 1.6727 1.2370 1.2370 0.8995 0.8995 0.9956 0.5452
0.5452 0.3495 0.3790 0.7545 0.6357 0.6357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.52492701
-Hartree energ DENC = -37176.07982312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45668374
PAW double counting = 34904.83517822 -34235.33486992
entropy T*S EENTRO = -0.04236939
eigenvalues EBANDS = -2588.25982058
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.01821982 eV
energy without entropy = -443.97585043 energy(sigma->0) = -444.00409669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1419580E-02 (-0.1239402E-04)
number of electron 326.0000040 magnetization
augmentation part 9.1746722 magnetization
Broyden mixing:
rms(total) = 0.77935E-02 rms(broyden)= 0.77924E-02
rms(prec ) = 0.90402E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2176
3.5385 2.5639 2.3454 1.4737 1.4737 1.1915 1.1915 1.1141 0.9062 0.9062
0.8672 0.5452 0.5452 0.3495 0.3790 0.6539 0.6539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.52492701
-Hartree energ DENC = -37176.34975582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46174761
PAW double counting = 34903.68574267 -34234.18840283
entropy T*S EENTRO = -0.04258022
eigenvalues EBANDS = -2587.99319202
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.01963940 eV
energy without entropy = -443.97705917 energy(sigma->0) = -444.00544599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1895058E-02 (-0.3806270E-04)
number of electron 326.0000041 magnetization
augmentation part 9.1673656 magnetization
Broyden mixing:
rms(total) = 0.82747E-02 rms(broyden)= 0.81095E-02
rms(prec ) = 0.89118E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2313
4.1013 2.7155 2.2518 1.5801 1.5801 1.1079 1.1079 1.0934 0.8627 0.8627
0.9604 0.5452 0.5452 0.3495 0.3790 0.8178 0.6514 0.6514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.52492701
-Hartree energ DENC = -37176.95684351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47416546
PAW double counting = 34905.30261732 -34235.80962436
entropy T*S EENTRO = -0.04006081
eigenvalues EBANDS = -2587.39858978
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.02153445 eV
energy without entropy = -443.98147364 energy(sigma->0) = -444.00818085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.3520822E-03 (-0.7342868E-05)
number of electron 326.0000040 magnetization
augmentation part 9.1704546 magnetization
Broyden mixing:
rms(total) = 0.24366E-02 rms(broyden)= 0.24159E-02
rms(prec ) = 0.26057E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2443
4.5108 2.7608 2.3634 1.5852 1.5852 0.9740 0.9740 1.0734 1.0734 0.9406
0.9406 0.5452 0.5452 0.3495 0.3790 0.8943 0.8446 0.6515 0.6515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.52492701
-Hartree energ DENC = -37177.05037882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47085426
PAW double counting = 34902.56558542 -34233.07142679
entropy T*S EENTRO = -0.04106327
eigenvalues EBANDS = -2587.30225856
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.02188654 eV
energy without entropy = -443.98082327 energy(sigma->0) = -444.00819878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.1904634E-03 (-0.3357084E-05)
number of electron 326.0000040 magnetization
augmentation part 9.1725547 magnetization
Broyden mixing:
rms(total) = 0.31527E-02 rms(broyden)= 0.31160E-02
rms(prec ) = 0.34708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2946
5.1581 2.5903 2.5250 1.7453 1.7453 1.1745 1.1745 1.1036 1.1036 0.5452
0.5452 0.3495 0.3790 0.8755 0.8755 0.9473 0.8752 0.8752 0.6519 0.6519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.52492701
-Hartree energ DENC = -37177.10010581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46932342
PAW double counting = 34901.09582954 -34231.60058438
entropy T*S EENTRO = -0.04173950
eigenvalues EBANDS = -2587.25160149
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.02207700 eV
energy without entropy = -443.98033750 energy(sigma->0) = -444.00816383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.1507344E-03 (-0.2695126E-05)
number of electron 326.0000040 magnetization
augmentation part 9.1711616 magnetization
Broyden mixing:
rms(total) = 0.82898E-03 rms(broyden)= 0.79628E-03
rms(prec ) = 0.86428E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3218
5.6247 2.9434 2.1632 2.1632 1.5619 1.5619 1.1544 1.1544 1.0983 0.8633
0.8633 0.9120 0.9120 0.5452 0.5452 0.3495 0.3790 0.8301 0.8301 0.6514
0.6514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.52492701
-Hartree energ DENC = -37177.14114795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46878108
PAW double counting = 34902.23341138 -34232.73696217
entropy T*S EENTRO = -0.04124906
eigenvalues EBANDS = -2587.21186222
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.02222773 eV
energy without entropy = -443.98097868 energy(sigma->0) = -444.00847805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.8174341E-04 (-0.8904676E-06)
number of electron 326.0000040 magnetization
augmentation part 9.1729235 magnetization
Broyden mixing:
rms(total) = 0.37724E-02 rms(broyden)= 0.37583E-02
rms(prec ) = 0.41453E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3885
6.8174 2.8208 2.4151 2.4151 1.5060 1.5060 1.1083 1.1083 1.3016 1.0763
1.0763 0.9087 0.9087 0.5452 0.5452 0.3495 0.3790 0.8621 0.7974 0.7974
0.6512 0.6512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.52492701
-Hartree energ DENC = -37177.12684724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46539276
PAW double counting = 34899.55444232 -34230.05620337
entropy T*S EENTRO = -0.04184354
eigenvalues EBANDS = -2587.22405164
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.02230948 eV
energy without entropy = -443.98046594 energy(sigma->0) = -444.00836163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.2699186E-04 (-0.6970393E-06)
number of electron 326.0000040 magnetization
augmentation part 9.1712006 magnetization
Broyden mixing:
rms(total) = 0.60547E-03 rms(broyden)= 0.49503E-03
rms(prec ) = 0.56074E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3596
6.9098 2.8118 2.4980 2.4980 1.5078 1.5078 1.4170 1.1383 1.1383 0.5452
0.5452 0.9832 0.9832 0.9006 0.9006 0.3495 0.3790 0.8512 0.8088 0.8088
0.6516 0.6516 0.4860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.52492701
-Hartree energ DENC = -37177.13466815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46590815
PAW double counting = 34900.36406034 -34230.86589895
entropy T*S EENTRO = -0.04119505
eigenvalues EBANDS = -2587.21734404
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.02233647 eV
energy without entropy = -443.98114142 energy(sigma->0) = -444.00860479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1958856E-04 (-0.4622206E-06)
number of electron 326.0000040 magnetization
augmentation part 9.1715048 magnetization
Broyden mixing:
rms(total) = 0.46580E-03 rms(broyden)= 0.46552E-03
rms(prec ) = 0.51168E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3705
7.0778 2.7517 2.6164 2.2564 1.7254 1.5519 1.5519 1.0505 1.0505 1.0381
1.0381 0.5452 0.5452 0.9190 0.9190 0.3495 0.3790 0.9251 0.9014 0.9014
0.6500 0.6500 0.7488 0.7488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.52492701
-Hartree energ DENC = -37177.14328144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46596529
PAW double counting = 34900.64769048 -34231.14958795
entropy T*S EENTRO = -0.04131419
eigenvalues EBANDS = -2587.20862947
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.02235606 eV
energy without entropy = -443.98104186 energy(sigma->0) = -444.00858466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1491486E-04 (-0.1375320E-06)
number of electron 326.0000040 magnetization
augmentation part 9.1714181 magnetization
Broyden mixing:
rms(total) = 0.27054E-03 rms(broyden)= 0.27017E-03
rms(prec ) = 0.29984E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3779
7.1516 2.8153 2.8153 1.9756 1.9756 1.5758 1.5758 1.1720 1.1720 1.0941
1.0941 0.5452 0.5452 0.3495 0.3790 0.9000 0.9000 0.8583 0.8583 0.9318
0.9318 0.6503 0.6503 0.7654 0.7654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.52492701
-Hartree energ DENC = -37177.15466745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46656695
PAW double counting = 34901.29700014 -34231.79913495
entropy T*S EENTRO = -0.04128847
eigenvalues EBANDS = -2587.19764841
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.02237097 eV
energy without entropy = -443.98108250 energy(sigma->0) = -444.00860815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1216942E-04 (-0.2499001E-06)
number of electron 326.0000040 magnetization
augmentation part 9.1713059 magnetization
Broyden mixing:
rms(total) = 0.30829E-03 rms(broyden)= 0.30809E-03
rms(prec ) = 0.33205E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3648
7.2291 2.8784 2.8784 1.9566 1.9566 1.6094 1.6094 1.0354 1.0354 1.0758
1.0758 1.1348 0.9979 0.9979 0.9289 0.9289 0.5452 0.5452 0.3495 0.3790
0.8561 0.7844 0.7844 0.6505 0.6505 0.6102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.52492701
-Hartree energ DENC = -37177.16449778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46702532
PAW double counting = 34901.64643195 -34232.14879197
entropy T*S EENTRO = -0.04128739
eigenvalues EBANDS = -2587.18806449
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.02238314 eV
energy without entropy = -443.98109575 energy(sigma->0) = -444.00862068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5151389E-05 (-0.4714209E-07)
number of electron 326.0000040 magnetization
augmentation part 9.1713059 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22478.52492701
-Hartree energ DENC = -37177.16140859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46676984
PAW double counting = 34901.50194037 -34232.00426037
entropy T*S EENTRO = -0.04129625
eigenvalues EBANDS = -2587.19093451
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.02238829 eV
energy without entropy = -443.98109204 energy(sigma->0) = -444.00862288
--------------------------------------------------------------------------------------------------------
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 -89.7617 2 -89.7953 3 -89.7627 4 -89.7702 5 -89.9044
6 -89.9248 7 -89.6504 8 -90.1104 9 -89.6521 10 -90.1028
11 -90.3854 12 -89.7401 13 -89.7736 14 -89.7489 15 -89.8218
16 -89.9022 17 -89.9184 18 -89.7405 19 -90.0981 20 -89.7520
21 -90.1087 22 -89.7604 23 -89.8123 24 -89.7615 25 -89.7630
26 -90.0160 27 -89.9027 28 -89.6176 29 -90.1138 30 -89.6396
31 -90.1031 32 -89.7459 33 -89.7731 34 -89.7470 35 -89.8179
36 -89.8476 37 -89.9922 38 -89.7700 39 -90.0981 40 -89.7781
41 -90.1096 42 -90.2344 43 -76.5596 44 -76.7165 45 -76.8912
46 -76.8928 47 -76.6152 48 -76.4788 49 -76.8920 50 -76.8941
51 -76.4185 52 -76.6659 53 -76.8857 54 -76.8905 55 -76.6866
56 -76.5007 57 -76.8915 58 -76.8889 59 -39.9141 60 -40.1948
61 -40.2261 62 -39.8232 63 -40.7833 64 -40.2217 65 -40.2011
66 -40.2280 67 -39.8204 68 -40.2030 69 -40.2224 70 -39.8607
71 -40.2250 72 -40.1945 73 -37.5857 74 -67.8498 75 -80.6151
76 -80.5104 77 -80.3553 78 -81.0088 79 -78.9210 80 -78.5865
E-fermi : -0.7957 XC(G=0): -5.5508 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2336 2.00000
2 -24.9251 2.00000
3 -24.6157 2.00000
4 -24.3699 2.00000
5 -22.4454 2.00000
6 -21.6316 2.00000
7 -21.5879 2.00000
8 -21.4896 2.00000
9 -21.0983 2.00000
10 -21.0983 2.00000
11 -21.0959 2.00000
12 -21.0948 2.00000
13 -20.9176 2.00000
14 -20.9089 2.00000
15 -20.8782 2.00000
16 -20.7051 2.00000
17 -20.6768 2.00000
18 -20.6579 2.00000
19 -20.5978 2.00000
20 -20.5655 2.00000
21 -20.5477 2.00000
22 -20.3301 2.00000
23 -15.9357 2.00000
24 -12.2787 2.00000
25 -11.5969 2.00000
26 -11.2824 2.00000
27 -11.2024 2.00000
28 -10.8676 2.00000
29 -10.8548 2.00000
30 -10.6476 2.00000
31 -10.5476 2.00000
32 -10.3614 2.00000
33 -10.3445 2.00000
34 -10.2388 2.00000
35 -10.2329 2.00000
36 -10.1410 2.00000
37 -10.1336 2.00000
38 -10.0080 2.00000
39 -9.9657 2.00000
40 -9.9572 2.00000
41 -9.6430 2.00000
42 -9.6057 2.00000
43 -9.5614 2.00000
44 -9.5383 2.00000
45 -9.4246 2.00000
46 -9.3241 2.00000
47 -9.2313 2.00000
48 -9.0806 2.00000
49 -8.9990 2.00000
50 -8.7957 2.00000
51 -8.7691 2.00000
52 -8.6211 2.00000
53 -8.5893 2.00000
54 -8.3892 2.00000
55 -8.2505 2.00000
56 -8.0696 2.00000
57 -7.9930 2.00000
58 -7.8715 2.00000
59 -7.7278 2.00000
60 -7.7098 2.00000
61 -7.6027 2.00000
62 -7.5546 2.00000
63 -7.4973 2.00000
64 -7.4445 2.00000
65 -7.0643 2.00000
66 -7.0292 2.00000
67 -6.9555 2.00000
68 -6.9144 2.00000
69 -6.8742 2.00000
70 -6.8164 2.00000
71 -6.8115 2.00000
72 -6.7522 2.00000
73 -6.7001 2.00000
74 -6.6420 2.00000
75 -6.5943 2.00000
76 -6.5417 2.00000
77 -6.4339 2.00000
78 -6.2852 2.00000
79 -6.2160 2.00000
80 -6.1555 2.00000
81 -5.9148 2.00000
82 -5.7874 2.00000
83 -5.7457 2.00000
84 -5.6653 2.00000
85 -5.6424 2.00000
86 -5.6243 2.00000
87 -5.5891 2.00000
88 -5.5391 2.00000
89 -5.4830 2.00000
90 -5.4193 2.00000
91 -5.2912 2.00000
92 -5.2524 2.00000
93 -5.1532 2.00000
94 -5.0548 2.00000
95 -4.9827 2.00000
96 -4.9233 2.00000
97 -4.9156 2.00000
98 -4.9124 2.00000
99 -4.9072 2.00000
100 -4.8363 2.00000
101 -4.7731 2.00000
102 -4.6877 2.00000
103 -4.6619 2.00000
104 -4.6162 2.00000
105 -4.6097 2.00000
106 -4.5791 2.00000
107 -4.5581 2.00000
108 -4.5438 2.00000
109 -4.5044 2.00000
110 -4.4482 2.00000
111 -4.4283 2.00000
112 -4.3947 2.00000
113 -4.3604 2.00000
114 -4.3248 2.00000
115 -4.3121 2.00000
116 -4.2939 2.00000
117 -4.1557 2.00000
118 -4.1222 2.00000
119 -4.0404 2.00000
120 -4.0309 2.00000
121 -3.9983 2.00000
122 -3.9727 2.00000
123 -3.9189 2.00000
124 -3.6858 2.00000
125 -3.6429 2.00000
126 -3.6391 2.00000
127 -3.6232 2.00000
128 -3.5188 2.00000
129 -3.4620 2.00000
130 -3.4081 2.00000
131 -3.3973 2.00000
132 -3.3734 2.00000
133 -3.3647 2.00000
134 -3.1144 2.00000
135 -3.0730 2.00000
136 -3.0540 2.00000
137 -2.7694 2.00000
138 -2.5622 2.00000
139 -2.5492 2.00000
140 -2.4654 2.00000
141 -2.3719 2.00000
142 -2.3033 2.00000
143 -2.2508 2.00000
144 -2.2415 2.00000
145 -2.2291 2.00000
146 -2.2054 2.00000
147 -2.1676 2.00000
148 -2.1530 2.00000
149 -2.1311 2.00000
150 -2.0856 2.00000
151 -2.0223 2.00000
152 -1.9839 2.00000
153 -1.8798 2.00000
154 -1.8631 2.00000
155 -1.7536 2.00000
156 -1.7280 2.00000
157 -1.6748 2.00000
158 -1.5618 2.00000
159 -1.4179 2.00010
160 -1.3659 2.00042
161 -1.0858 2.05960
162 -0.8850 1.67865
163 -0.7527 0.64520
164 -0.5651 -0.06917
165 0.3913 -0.00000
166 0.7121 -0.00000
167 0.7177 -0.00000
168 0.7792 -0.00000
169 0.7868 -0.00000
170 0.7889 -0.00000
171 0.9711 -0.00000
172 0.9964 -0.00000
173 1.0363 -0.00000
174 1.0799 -0.00000
175 1.1354 -0.00000
176 1.2796 -0.00000
177 1.2978 -0.00000
178 1.4494 -0.00000
179 1.6445 -0.00000
180 1.6815 -0.00000
181 1.7846 -0.00000
182 1.7904 -0.00000
183 2.1486 -0.00000
184 2.1542 -0.00000
185 2.2196 -0.00000
186 2.3006 -0.00000
187 2.3215 -0.00000
188 2.3603 -0.00000
189 2.4778 -0.00000
190 2.5196 -0.00000
191 2.5381 -0.00000
192 2.5617 -0.00000
193 2.5987 -0.00000
194 2.6269 -0.00000
195 2.6588 -0.00000
196 2.8865 -0.00000
197 2.8913 -0.00000
198 2.9488 -0.00000
199 3.0754 -0.00000
200 3.2176 -0.00000
201 3.2449 -0.00000
202 3.2518 -0.00000
203 3.2793 -0.00000
204 3.2852 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2326 2.00000
2 -24.9249 2.00000
3 -24.6150 2.00000
4 -24.3695 2.00000
5 -22.4451 2.00000
6 -21.4747 2.00000
7 -21.4719 2.00000
8 -21.4410 2.00000
9 -21.4386 2.00000
10 -21.3370 2.00000
11 -21.2922 2.00000
12 -20.9064 2.00000
13 -20.7795 2.00000
14 -20.7763 2.00000
15 -20.7405 2.00000
16 -20.7367 2.00000
17 -20.7140 2.00000
18 -20.6717 2.00000
19 -20.5678 2.00000
20 -20.5467 2.00000
21 -20.5146 2.00000
22 -20.4647 2.00000
23 -15.9350 2.00000
24 -11.7510 2.00000
25 -11.7445 2.00000
26 -11.1265 2.00000
27 -11.1097 2.00000
28 -10.9023 2.00000
29 -10.8615 2.00000
30 -10.7443 2.00000
31 -10.7360 2.00000
32 -10.6699 2.00000
33 -10.5543 2.00000
34 -10.4870 2.00000
35 -10.4443 2.00000
36 -10.2795 2.00000
37 -10.2185 2.00000
38 -10.2067 2.00000
39 -10.1790 2.00000
40 -9.6900 2.00000
41 -9.6434 2.00000
42 -9.6143 2.00000
43 -9.5130 2.00000
44 -9.4883 2.00000
45 -9.3930 2.00000
46 -9.3178 2.00000
47 -9.3158 2.00000
48 -9.3121 2.00000
49 -9.2514 2.00000
50 -8.6206 2.00000
51 -8.5901 2.00000
52 -8.5701 2.00000
53 -8.3781 2.00000
54 -8.3713 2.00000
55 -8.2920 2.00000
56 -8.1949 2.00000
57 -7.9807 2.00000
58 -7.8692 2.00000
59 -7.6918 2.00000
60 -7.4634 2.00000
61 -7.4545 2.00000
62 -7.3941 2.00000
63 -7.3654 2.00000
64 -7.2659 2.00000
65 -7.2258 2.00000
66 -7.0700 2.00000
67 -6.8777 2.00000
68 -6.8150 2.00000
69 -6.7941 2.00000
70 -6.6821 2.00000
71 -6.5989 2.00000
72 -6.5487 2.00000
73 -6.4762 2.00000
74 -6.4199 2.00000
75 -6.2875 2.00000
76 -6.0021 2.00000
77 -5.9499 2.00000
78 -5.9113 2.00000
79 -5.8639 2.00000
80 -5.8059 2.00000
81 -5.7621 2.00000
82 -5.7527 2.00000
83 -5.6682 2.00000
84 -5.6309 2.00000
85 -5.5496 2.00000
86 -5.4981 2.00000
87 -5.4276 2.00000
88 -5.3776 2.00000
89 -5.3566 2.00000
90 -5.3033 2.00000
91 -5.2920 2.00000
92 -5.2527 2.00000
93 -5.2177 2.00000
94 -5.1674 2.00000
95 -5.1105 2.00000
96 -5.0735 2.00000
97 -4.9314 2.00000
98 -4.9129 2.00000
99 -4.9092 2.00000
100 -4.8870 2.00000
101 -4.8596 2.00000
102 -4.8405 2.00000
103 -4.8152 2.00000
104 -4.7987 2.00000
105 -4.7077 2.00000
106 -4.6525 2.00000
107 -4.6027 2.00000
108 -4.5925 2.00000
109 -4.5442 2.00000
110 -4.5003 2.00000
111 -4.4686 2.00000
112 -4.4309 2.00000
113 -4.3920 2.00000
114 -4.3698 2.00000
115 -4.2573 2.00000
116 -4.2363 2.00000
117 -4.2124 2.00000
118 -4.1744 2.00000
119 -4.1258 2.00000
120 -4.0962 2.00000
121 -3.9892 2.00000
122 -3.9748 2.00000
123 -3.8898 2.00000
124 -3.8554 2.00000
125 -3.8197 2.00000
126 -3.7660 2.00000
127 -3.7481 2.00000
128 -3.7250 2.00000
129 -3.5984 2.00000
130 -3.5583 2.00000
131 -3.3678 2.00000
132 -3.3466 2.00000
133 -3.2712 2.00000
134 -3.2558 2.00000
135 -3.1787 2.00000
136 -3.1744 2.00000
137 -3.0565 2.00000
138 -3.0121 2.00000
139 -3.0009 2.00000
140 -2.9941 2.00000
141 -2.9409 2.00000
142 -2.8213 2.00000
143 -2.8071 2.00000
144 -2.7429 2.00000
145 -2.6007 2.00000
146 -2.5279 2.00000
147 -2.2926 2.00000
148 -2.2531 2.00000
149 -2.2492 2.00000
150 -2.1376 2.00000
151 -2.1305 2.00000
152 -2.0774 2.00000
153 -2.0731 2.00000
154 -1.9609 2.00000
155 -1.9578 2.00000
156 -1.8361 2.00000
157 -1.8330 2.00000
158 -1.7638 2.00000
159 -1.7515 2.00000
160 -1.7460 2.00000
161 -1.6385 2.00000
162 -1.6123 2.00000
163 -1.4014 2.00016
164 -0.7516 0.63597
165 0.4573 -0.00000
166 0.4692 -0.00000
167 0.9290 -0.00000
168 0.9374 -0.00000
169 1.6188 -0.00000
170 1.6419 -0.00000
171 1.6978 -0.00000
172 1.7030 -0.00000
173 1.7156 -0.00000
174 1.7405 -0.00000
175 1.8703 -0.00000
176 1.8750 -0.00000
177 2.0643 -0.00000
178 2.0749 -0.00000
179 2.2766 -0.00000
180 2.2968 -0.00000
181 2.3313 -0.00000
182 2.3389 -0.00000
183 2.4462 -0.00000
184 2.4527 -0.00000
185 2.4659 -0.00000
186 2.4714 -0.00000
187 2.4873 -0.00000
188 2.4988 -0.00000
189 2.6811 -0.00000
190 2.6871 -0.00000
191 2.7094 -0.00000
192 2.7267 -0.00000
193 2.8924 -0.00000
194 2.9146 -0.00000
195 3.4161 -0.00000
196 3.4183 -0.00000
197 3.4975 -0.00000
198 3.5048 -0.00000
199 3.5735 -0.00000
200 3.5933 -0.00000
201 3.6003 -0.00000
202 3.6134 -0.00000
203 3.7031 -0.00000
204 3.7220 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2330 2.00000
2 -24.9245 2.00000
3 -24.6154 2.00000
4 -24.3696 2.00000
5 -22.4451 2.00000
6 -21.6158 2.00000
7 -21.6046 2.00000
8 -21.4892 2.00000
9 -21.0977 2.00000
10 -21.0971 2.00000
11 -21.0970 2.00000
12 -21.0952 2.00000
13 -20.9176 2.00000
14 -20.9102 2.00000
15 -20.8781 2.00000
16 -20.7056 2.00000
17 -20.6769 2.00000
18 -20.6348 2.00000
19 -20.6192 2.00000
20 -20.5610 2.00000
21 -20.5471 2.00000
22 -20.3319 2.00000
23 -15.9357 2.00000
24 -12.0329 2.00000
25 -11.9952 2.00000
26 -11.3867 2.00000
27 -11.3454 2.00000
28 -10.7611 2.00000
29 -10.7040 2.00000
30 -10.3889 2.00000
31 -10.3102 2.00000
32 -10.2591 2.00000
33 -10.2537 2.00000
34 -10.1944 2.00000
35 -10.1190 2.00000
36 -10.1150 2.00000
37 -10.0810 2.00000
38 -10.0561 2.00000
39 -9.9983 2.00000
40 -9.9754 2.00000
41 -9.9667 2.00000
42 -9.6642 2.00000
43 -9.6326 2.00000
44 -9.5818 2.00000
45 -9.5578 2.00000
46 -9.3170 2.00000
47 -9.2604 2.00000
48 -9.2159 2.00000
49 -9.1726 2.00000
50 -8.7637 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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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 28420.90226-33854.69416 27912.25131 114.17013 -89.45783 -91.96752
Hartree 32851.27100-27566.18541 31891.99303 95.44341 -98.26661 -63.51756
E(xc) -1327.93421 -1329.42061 -1327.46854 0.17403 -0.06483 -0.11629
Local -65523.88675 57147.08382-64029.95134 -225.28871 194.89274 140.32174
n-local 892.97299 907.48679 910.07076 -3.07522 3.36820 1.28372
augment -24.57605 -18.36987 -26.34774 1.85482 -1.89037 4.01520
Kinetic 4561.92474 4554.04941 4505.29758 16.15897 -10.52544 9.42356
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.7693649 -15.4933904 -19.5982804 -0.5625686 -1.9441331 -0.5571595
in kB -3.6330980 -11.8022016 -14.9291311 -0.4285407 -1.4809574 -0.4244202
external PRESSURE = -10.1214769 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.259E+02 0.621E+03 0.503E+02 -.496E+02 -.642E+03 -.566E+02 0.236E+02 0.209E+02 0.625E+01 0.180E-04 0.167E-02 -.314E-05
0.262E+02 0.622E+03 -.501E+02 -.500E+02 -.643E+03 0.566E+02 0.239E+02 0.209E+02 -.646E+01 -.209E-04 0.981E-03 -.463E-03
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0.263E+02 0.622E+03 0.506E+02 -.501E+02 -.643E+03 -.570E+02 0.239E+02 0.208E+02 0.637E+01 -.167E-04 0.557E-03 -.228E-03
0.259E+02 0.617E+03 -.506E+02 -.496E+02 -.638E+03 0.565E+02 0.237E+02 0.205E+02 -.591E+01 0.931E-05 0.127E-02 0.675E-03
0.434E+02 -.313E+03 0.504E+02 -.717E+02 0.314E+03 -.297E+02 0.283E+02 -.108E+01 -.207E+02 -.292E-04 -.252E-02 0.605E-05
-.472E+02 -.442E+03 -.233E+02 0.693E+02 0.463E+03 0.292E+02 -.220E+02 -.211E+02 -.591E+01 0.548E-04 -.228E-02 0.492E-04
0.259E+02 0.620E+03 0.503E+02 -.495E+02 -.641E+03 -.565E+02 0.236E+02 0.209E+02 0.618E+01 -.513E-05 0.169E-02 -.964E-05
0.262E+02 0.622E+03 -.500E+02 -.500E+02 -.643E+03 0.565E+02 0.238E+02 0.208E+02 -.645E+01 -.315E-04 0.967E-03 -.453E-03
-.455E+02 -.448E+03 0.607E+01 0.682E+02 0.468E+03 -.128E+02 -.227E+02 -.208E+02 0.670E+01 0.152E-03 -.227E-02 -.627E-03
-.508E+01 -.200E+03 -.121E+02 0.323E+01 0.195E+03 -.600E+01 0.191E+01 0.405E+01 0.182E+02 0.185E-04 -.249E-02 0.543E-03
0.262E+02 0.622E+03 0.507E+02 -.500E+02 -.643E+03 -.571E+02 0.238E+02 0.208E+02 0.637E+01 -.576E-04 0.533E-03 -.233E-03
0.260E+02 0.618E+03 -.506E+02 -.497E+02 -.639E+03 0.566E+02 0.237E+02 0.206E+02 -.595E+01 -.793E-05 0.127E-02 0.680E-03
0.401E+02 -.861E+02 0.309E+02 -.452E+02 0.870E+02 -.354E+02 0.510E+01 -.943E+00 0.449E+01 0.161E-03 -.454E-03 0.789E-04
-.412E+02 0.109E+03 -.307E+02 0.464E+02 -.110E+03 0.354E+02 -.527E+01 0.830E+00 -.466E+01 -.414E-05 0.255E-03 0.476E-04
-.417E+02 0.110E+03 0.310E+02 0.470E+02 -.111E+03 -.357E+02 -.531E+01 0.873E+00 0.469E+01 -.149E-04 0.132E-03 -.676E-04
0.416E+02 -.855E+02 -.289E+02 -.467E+02 0.865E+02 0.333E+02 0.509E+01 -.108E+01 -.442E+01 0.104E-03 -.426E-03 -.103E-03
0.509E+02 -.119E+03 -.207E+01 -.588E+02 0.127E+03 -.841E+00 0.647E+01 -.622E+01 0.254E+01 0.109E-03 -.552E-03 0.103E-03
-.416E+02 0.110E+03 -.309E+02 0.469E+02 -.110E+03 0.356E+02 -.529E+01 0.868E+00 -.469E+01 -.499E-04 0.114E-03 -.997E-04
-.412E+02 0.109E+03 0.303E+02 0.465E+02 -.110E+03 -.349E+02 -.528E+01 0.867E+00 0.464E+01 -.807E-05 0.234E-03 0.928E-04
-.345E+02 -.114E+03 0.232E+02 0.401E+02 0.120E+03 -.234E+02 -.558E+01 -.576E+01 0.113E+00 -.843E-04 -.567E-03 0.237E-04
0.372E+02 -.826E+02 0.295E+02 -.423E+02 0.835E+02 -.339E+02 0.510E+01 -.951E+00 0.441E+01 0.140E-03 -.407E-03 0.767E-04
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.836E+00 -.467E+01 -.510E-05 0.252E-03 0.463E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.530E+01 0.875E+00 0.469E+01 -.311E-04 0.133E-03 -.566E-04
0.349E+02 -.851E+02 -.335E+02 -.400E+02 0.861E+02 0.380E+02 0.507E+01 -.100E+01 -.446E+01 0.193E-03 -.435E-03 -.232E-03
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.110E+03 0.356E+02 -.530E+01 0.867E+00 -.469E+01 -.376E-04 0.112E-03 -.902E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.109E+03 -.350E+02 -.527E+01 0.842E+00 0.465E+01 -.192E-04 0.234E-03 0.988E-04
0.136E+02 -.130E+03 -.172E+02 -.138E+02 0.135E+03 0.173E+02 0.649E-01 -.565E+01 0.151E-01 -.177E-03 -.138E-02 0.358E-03
0.262E+02 -.470E+03 -.364E+02 -.284E+02 0.470E+03 0.385E+02 0.210E+01 0.114E+01 -.230E+01 -.337E-03 -.402E-02 0.803E-03
-.206E+03 -.755E+03 -.638E+02 0.248E+03 0.768E+03 0.567E+02 -.418E+02 -.133E+02 0.707E+01 0.232E-03 -.329E-02 0.750E-03
-.189E+02 -.755E+03 0.344E+03 0.274E+02 0.773E+03 -.389E+03 -.864E+01 -.168E+02 0.449E+02 -.450E-03 -.394E-02 -.546E-03
0.452E+02 -.785E+03 -.333E+03 -.558E+02 0.802E+03 0.377E+03 0.107E+02 -.168E+02 -.432E+02 0.569E-04 -.286E-02 0.829E-03
0.190E+03 -.744E+03 0.464E+02 -.228E+03 0.756E+03 -.377E+02 0.387E+02 -.117E+02 -.912E+01 0.116E-03 -.363E-02 0.297E-03
0.114E+03 -.837E+03 -.166E+03 -.117E+03 0.849E+03 0.171E+03 0.391E+01 -.120E+02 -.556E+01 -.222E-02 0.117E-02 0.459E-02
-.174E+03 -.748E+03 0.255E+03 0.179E+03 0.749E+03 -.262E+03 -.564E+01 -.359E-01 0.759E+01 0.313E-02 -.267E-02 -.391E-02
-----------------------------------------------------------------------------------------------
-.679E+02 0.824E+01 0.127E+02 0.284E-13 -.216E-11 0.171E-12 0.679E+02 -.820E+01 -.127E+02 0.154E-02 -.363E-01 0.370E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50118 7.77853 0.68195 -0.001576 0.001363 0.012140
6.50408 9.75398 4.81812 -0.001022 0.001710 0.000479
0.75344 7.77565 2.09135 -0.001930 -0.000405 -0.012673
0.75472 9.70367 3.44497 0.002863 -0.003369 0.000671
6.56060 13.71493 4.73230 -0.033507 -0.064113 -0.028981
0.79365 13.60941 3.33019 0.044450 0.053518 0.070582
6.50147 11.60701 0.71203 0.044123 0.031117 -0.036601
6.47468 5.80798 4.79161 0.002566 -0.007457 0.001967
0.76108 11.60686 2.08916 0.024237 0.013527 0.017491
0.72636 5.78933 3.40245 0.000950 -0.008131 -0.002425
2.53506 16.66943 5.72284 0.183826 -0.040123 0.516856
6.50425 7.79250 6.11772 -0.001094 -0.000604 0.011558
6.50663 9.71719 10.17605 -0.002883 -0.024903 0.001878
0.75608 7.80373 7.52009 0.000486 -0.003383 -0.023975
0.76213 9.78051 8.80532 0.001931 0.024760 0.013005
6.49847 13.60053 10.29175 0.111113 0.084803 -0.105983
0.75533 13.72911 8.91832 0.101944 -0.138004 0.036196
6.51414 11.75151 6.08770 0.004973 0.011836 0.027092
6.47514 5.78779 10.21569 -0.000457 -0.005323 0.007020
0.75919 11.76806 7.50460 0.009047 0.166892 0.064191
0.72803 5.81098 8.83084 0.001404 -0.016368 0.006306
2.66938 7.77802 0.68262 0.003405 -0.000496 0.011524
2.67483 9.74585 4.81217 -0.002444 0.055021 0.013441
4.58553 7.77924 2.09071 0.000906 -0.008425 -0.014388
4.59219 9.70600 3.44489 -0.003498 -0.021764 0.002615
2.71410 13.69879 4.71671 0.032327 -0.227968 -0.134395
4.64333 13.63801 3.34659 -0.040611 0.040804 0.061820
2.68870 11.60666 0.72321 -0.024517 0.008819 -0.030704
2.64284 5.80173 4.79000 0.003761 -0.004267 -0.000144
4.60211 11.62380 2.11357 -0.005594 -0.000266 -0.022697
4.55903 5.79262 3.40230 0.001942 -0.008446 -0.002467
2.66970 7.78590 6.11689 0.005961 0.018080 0.006460
2.67899 9.71904 10.18128 -0.004177 -0.013571 0.001024
4.58687 7.79746 7.51560 -0.000292 0.003611 -0.009276
4.59242 9.77215 8.80234 -0.004167 0.012170 0.004345
2.67703 13.59261 10.30453 -0.086433 0.052295 -0.040480
4.57784 13.68874 8.91205 -0.027554 -0.118249 0.064367
2.68093 11.73984 6.09702 -0.024315 0.121500 -0.006883
2.64300 5.78745 10.21698 0.003161 -0.007627 0.005186
4.59929 11.76001 7.50415 -0.011982 0.015706 -0.002005
4.55861 5.80666 8.83106 0.004322 -0.008085 -0.000981
4.59444 16.70862 8.05153 -0.140760 -0.002939 -0.062408
2.75492 15.05949 5.62639 -0.187142 -0.494780 0.128950
0.85738 14.93029 2.29032 -0.008727 0.018058 0.017889
2.55862 4.50377 5.86496 0.001981 -0.000439 -0.003802
0.64070 4.48090 2.33973 0.003878 -0.002491 0.007663
2.77562 14.91094 0.50462 0.009669 -0.007264 0.013042
0.96506 15.18075 8.16716 1.273987 -1.283888 0.484304
2.55736 4.48220 0.44602 0.002488 -0.004768 -0.007555
0.64308 4.52409 7.74287 0.002757 -0.007695 0.004591
6.53699 15.05293 5.70011 -0.008245 -0.057833 -0.004874
4.70659 14.93806 2.28578 0.019827 0.011319 -0.003335
6.38918 4.51138 5.86840 0.002246 -0.001028 -0.006627
4.47458 4.48471 2.33895 0.002918 -0.003033 0.008607
6.60710 14.92713 0.48245 -0.029079 0.007318 0.011947
4.55042 15.07729 8.04437 0.065379 -0.353383 0.092922
6.38999 4.48312 0.44543 0.004048 -0.003584 -0.009211
4.47350 4.51796 7.74498 0.003363 -0.003378 0.006570
0.09306 15.03338 1.63785 -0.012568 -0.023456 -0.003048
7.15020 4.42583 6.51981 0.000931 0.004043 -0.001449
1.40019 4.39011 1.68900 -0.000485 0.003680 0.000280
2.00870 15.03417 1.15124 0.023495 -0.012476 -0.017790
0.28976 15.78891 7.91761 -1.397331 1.109547 -0.369883
7.14888 4.39279 1.09719 -0.000406 0.003823 -0.001649
1.40542 4.43301 7.09398 0.002059 -0.000016 -0.002251
7.23904 15.73793 5.66433 -0.048657 0.053268 -0.047413
3.93533 15.04224 1.63908 -0.014470 -0.015590 0.029307
3.31869 4.41751 6.51701 0.002969 0.004945 -0.000600
5.23338 4.39359 1.68736 0.000234 0.005638 0.001652
5.84367 15.03958 1.13531 -0.022439 0.029791 0.027209
3.31679 4.39216 1.09698 -0.000022 0.005159 -0.000308
5.23545 4.43047 7.09487 0.001312 0.001197 -0.000399
3.45165 18.37626 6.96870 -0.103675 -0.411478 0.135656
3.47071 17.29913 6.96117 -0.091468 0.281526 -0.134241
6.14614 17.08704 7.81767 -0.202962 0.040045 0.004166
2.78395 17.18061 4.24143 -0.073768 0.358856 -0.167180
4.26586 17.23466 9.52363 0.147746 0.004192 0.078756
0.94863 16.92509 6.00922 0.212152 0.003072 -0.327889
3.39223 19.89836 7.06664 0.353564 0.056070 -0.503091
4.38446 19.34079 5.64089 -0.106444 0.701786 0.138339
-----------------------------------------------------------------------------------
total drift: 0.002028 0.003783 -0.010086
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.0223882935 eV
energy without entropy= -443.9810920411 energy(sigma->0) = -444.00862288
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.927 0.061 1.712
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.705 0.923 0.165 1.793
6 0.710 0.923 0.151 1.785
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.148 1.771
11 0.629 0.955 0.485 2.069
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.717
14 0.725 0.925 0.057 1.707
15 0.724 0.922 0.060 1.706
16 0.711 0.923 0.151 1.785
17 0.705 0.913 0.165 1.783
18 0.726 0.918 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.911 0.054 1.692
21 0.706 0.916 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.724 0.925 0.057 1.706
25 0.723 0.934 0.063 1.719
26 0.703 0.916 0.172 1.791
27 0.711 0.920 0.152 1.783
28 0.726 0.940 0.059 1.726
29 0.706 0.915 0.148 1.769
30 0.726 0.939 0.059 1.724
31 0.706 0.916 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.707
36 0.711 0.923 0.152 1.786
37 0.703 0.919 0.173 1.795
38 0.725 0.915 0.055 1.695
39 0.706 0.917 0.149 1.772
40 0.725 0.916 0.055 1.697
41 0.706 0.915 0.148 1.770
42 0.628 0.957 0.488 2.073
43 1.236 2.983 0.005 4.224
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.243 2.967 0.010 4.220
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.943 0.010 4.197
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.192
56 1.236 2.979 0.005 4.221
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.158 0.007 0.001 0.165
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.134 0.004 0.000 0.138
74 0.963 2.263 0.008 3.233
75 1.472 3.751 0.005 5.229
76 1.475 3.753 0.006 5.233
77 1.474 3.751 0.006 5.231
78 1.472 3.753 0.005 5.229
79 1.499 3.572 0.002 5.072
80 1.501 3.557 0.002 5.059
--------------------------------------------------
tot 61.83 110.40 5.02 177.25
total amount of memory used by VASP MPI-rank0 810229. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9214. 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): 830.342
User time (sec): 828.398
System time (sec): 1.944
Elapsed time (sec): 830.417
Maximum memory used (kb): 1596332.
Average memory used (kb): N/A
Minor page faults: 178232
Major page faults: 0
Voluntary context switches: 10148