./iterations/neb0_image03_iter31_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 15:09:40
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 2 2.36 3 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.104 0.537 0.308- 44 1.68 9 2.36 5 2.36 26 2.37
7 0.849 0.458 0.066- 13 2.34 30 2.36 16 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 0.332 0.658 0.529- 76 1.59 78 1.63 43 1.64 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- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.68 17 2.36 7 2.36 37 2.37
17 0.099 0.542 0.823- 48 1.64 16 2.36 36 2.36 20 2.40
18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 25 2.36 32 2.36 4 2.36 38 2.38
24 0.598 0.307 0.193- 25 2.35 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.35 24 2.35 23 2.36
26 0.355 0.541 0.435- 43 1.63 27 2.36 6 2.37 38 2.39
27 0.606 0.539 0.309- 52 1.68 26 2.36 5 2.36 30 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 2.34 7 2.36 28 2.37 27 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 2.36 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 2.36
37 0.597 0.540 0.823- 56 1.63 36 2.36 16 2.37 40 2.38
38 0.350 0.464 0.563- 23 2.38 40 2.38 20 2.38 26 2.39
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 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.599 0.660 0.743- 77 1.60 75 1.61 56 1.64 74 1.68
43 0.359 0.594 0.520- 26 1.63 11 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 0.129 0.599 0.754- 63 1.00 17 1.64
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 0.541- 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 0.743- 37 1.63 42 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 0.034 0.624 0.731- 48 1.00
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.944 0.622 0.522- 51 0.98
67 0.513 0.594 0.151- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 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 0.448 0.726 0.645- 74 1.09
74 0.453 0.683 0.642- 73 1.09 11 1.67 42 1.68
75 0.801 0.675 0.721- 42 1.61
76 0.363 0.679 0.392- 11 1.59
77 0.558 0.680 0.879- 42 1.60
78 0.125 0.668 0.553- 11 1.63
79 0.444 0.785 0.650-
80 0.573 0.765 0.520-
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)
0.848351160 0.307133400 0.063004770
0.848717880 0.385137780 0.444556250
0.098304010 0.307015370 0.192891650
0.098487800 0.383134180 0.317907930
0.855791130 0.541387820 0.436530080
0.103879960 0.537482180 0.307699860
0.848733000 0.458337830 0.065558930
0.844931070 0.229319210 0.442126340
0.099491760 0.458321740 0.192825640
0.094799670 0.228577070 0.313973360
0.331540860 0.657812870 0.528624980
0.848776820 0.307681460 0.564582230
0.849084090 0.383628200 0.938970680
0.098671190 0.308107270 0.693781320
0.099455610 0.386207580 0.812615730
0.848727170 0.537225330 0.949018800
0.099236950 0.541748130 0.823136770
0.850096720 0.464029500 0.561876240
0.844989630 0.228521420 0.942646040
0.099076180 0.465069580 0.692934900
0.095020580 0.229403730 0.814901160
0.348366830 0.307109730 0.063052880
0.349044010 0.384942660 0.444079300
0.598389780 0.307144350 0.192837430
0.599236250 0.383177870 0.317928120
0.354565210 0.540691170 0.434893820
0.605648000 0.538575480 0.309085560
0.350693880 0.458297040 0.066597760
0.344914730 0.229075000 0.441971830
0.600529360 0.458921450 0.194804950
0.594964040 0.228707160 0.313956220
0.348428610 0.307458740 0.564479480
0.349567770 0.383726430 0.939472730
0.598565900 0.307885320 0.693424710
0.599257300 0.385877890 0.812278420
0.348571650 0.536792960 0.950588550
0.597057010 0.540197990 0.822775260
0.349645960 0.463841950 0.562577900
0.344931940 0.228501350 0.942759260
0.600104290 0.464392440 0.692465080
0.594909810 0.229259930 0.814895210
0.598645580 0.659561660 0.742846600
0.358528790 0.593853520 0.519507470
0.111837660 0.589569150 0.211438220
0.333899690 0.177825890 0.541179900
0.083628310 0.176915330 0.215916580
0.362420940 0.588739000 0.046596140
0.128882640 0.598760980 0.753992410
0.333735370 0.176961020 0.041132510
0.083930030 0.178606420 0.714471610
0.853000150 0.594253890 0.525964700
0.614307910 0.589837930 0.211009780
0.833770130 0.178122290 0.541484870
0.583928670 0.177064620 0.215850980
0.862029600 0.589408300 0.044569740
0.594272080 0.594840080 0.742671220
0.833885190 0.177001250 0.041069370
0.583790250 0.178375690 0.714676430
0.012015140 0.593538160 0.151104210
0.933080740 0.174758190 0.601602000
0.182719280 0.173346240 0.155849300
0.262229570 0.593598850 0.106158530
0.034284760 0.623780740 0.730820030
0.932897160 0.173451640 0.101231270
0.183417800 0.175030790 0.654579140
0.944173130 0.621512930 0.522221350
0.513408240 0.593902490 0.151430470
0.433102520 0.174431920 0.601346410
0.682935810 0.173487920 0.155708080
0.762336300 0.593923030 0.104940430
0.432825950 0.173430600 0.101219390
0.683216510 0.174932630 0.654669620
0.448355800 0.726417070 0.644878850
0.453153910 0.683449290 0.641546570
0.800813790 0.674780000 0.721312770
0.362747390 0.678831880 0.391798660
0.557808340 0.680499170 0.879080490
0.125010760 0.668367730 0.552876650
0.444405920 0.784899940 0.650309130
0.573055300 0.764507480 0.520101320
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)
0.84835116 0.30713340 0.06300477
0.84871788 0.38513778 0.44455625
0.09830401 0.30701537 0.19289165
0.09848780 0.38313418 0.31790793
0.85579113 0.54138782 0.43653008
0.10387996 0.53748218 0.30769986
0.84873300 0.45833783 0.06555893
0.84493107 0.22931921 0.44212634
0.09949176 0.45832174 0.19282564
0.09479967 0.22857707 0.31397336
0.33154086 0.65781287 0.52862498
0.84877682 0.30768146 0.56458223
0.84908409 0.38362820 0.93897068
0.09867119 0.30810727 0.69378132
0.09945561 0.38620758 0.81261573
0.84872717 0.53722533 0.94901880
0.09923695 0.54174813 0.82313677
0.85009672 0.46402950 0.56187624
0.84498963 0.22852142 0.94264604
0.09907618 0.46506958 0.69293490
0.09502058 0.22940373 0.81490116
0.34836683 0.30710973 0.06305288
0.34904401 0.38494266 0.44407930
0.59838978 0.30714435 0.19283743
0.59923625 0.38317787 0.31792812
0.35456521 0.54069117 0.43489382
0.60564800 0.53857548 0.30908556
0.35069388 0.45829704 0.06659776
0.34491473 0.22907500 0.44197183
0.60052936 0.45892145 0.19480495
0.59496404 0.22870716 0.31395622
0.34842861 0.30745874 0.56447948
0.34956777 0.38372643 0.93947273
0.59856590 0.30788532 0.69342471
0.59925730 0.38587789 0.81227842
0.34857165 0.53679296 0.95058855
0.59705701 0.54019799 0.82277526
0.34964596 0.46384195 0.56257790
0.34493194 0.22850135 0.94275926
0.60010429 0.46439244 0.69246508
0.59490981 0.22925993 0.81489521
0.59864558 0.65956166 0.74284660
0.35852879 0.59385352 0.51950747
0.11183766 0.58956915 0.21143822
0.33389969 0.17782589 0.54117990
0.08362831 0.17691533 0.21591658
0.36242094 0.58873900 0.04659614
0.12888264 0.59876098 0.75399241
0.33373537 0.17696102 0.04113251
0.08393003 0.17860642 0.71447161
0.85300015 0.59425389 0.52596470
0.61430791 0.58983793 0.21100978
0.83377013 0.17812229 0.54148487
0.58392867 0.17706462 0.21585098
0.86202960 0.58940830 0.04456974
0.59427208 0.59484008 0.74267122
0.83388519 0.17700125 0.04106937
0.58379025 0.17837569 0.71467643
0.01201514 0.59353816 0.15110421
0.93308074 0.17475819 0.60160200
0.18271928 0.17334624 0.15584930
0.26222957 0.59359885 0.10615853
0.03428476 0.62378074 0.73082003
0.93289716 0.17345164 0.10123127
0.18341780 0.17503079 0.65457914
0.94417313 0.62151293 0.52222135
0.51340824 0.59390249 0.15143047
0.43310252 0.17443192 0.60134641
0.68293581 0.17348792 0.15570808
0.76233630 0.59392303 0.10494043
0.43282595 0.17343060 0.10121939
0.68321651 0.17493263 0.65466962
0.44835580 0.72641707 0.64487885
0.45315391 0.68344929 0.64154657
0.80081379 0.67478000 0.72131277
0.36274739 0.67883188 0.39179866
0.55780834 0.68049917 0.87908049
0.12501076 0.66836773 0.55287665
0.44440592 0.78489994 0.65030913
0.57305530 0.76450748 0.52010132
position of ions in cartesian coordinates (Angst):
6.50099977 7.77852192 0.68279907
6.50380999 9.75407644 4.81777167
0.75331346 7.77553266 2.09041696
0.75472186 9.70333287 3.44525089
6.55801301 13.71129621 4.73078997
0.79604252 13.61238119 3.33462338
6.50392585 11.60795555 0.71047917
6.47479128 5.80778418 4.79143810
0.76241531 11.60754805 2.08970160
0.72645935 5.78898859 3.40261094
2.54063076 16.65990031 5.72884635
6.50426165 7.79240219 6.11852442
6.50661629 9.71584452 10.17586939
0.75612720 7.80318634 7.51868855
0.76213828 9.78117041 8.80652795
6.50388118 13.60587615 10.28476348
0.76046267 13.72042149 8.92054719
6.51437618 11.75210392 6.08919890
6.47524003 5.78757919 10.21570022
0.75923067 11.77844520 7.50951567
0.72815221 5.80992475 8.83129575
2.66956985 7.77792244 0.68332045
2.67475915 9.74913480 4.81260283
4.58552072 7.77879924 2.08982937
4.59200731 9.70443937 3.44546970
2.71706866 13.69365271 4.71305740
4.64114119 13.64007032 3.34964058
2.68740227 11.60692249 0.72173724
2.64311607 5.80159927 4.78976363
4.60191654 11.62273643 2.11115189
4.55926893 5.79228328 3.40242518
2.67004328 7.78676154 6.11741089
2.67877278 9.71833231 10.18131024
4.58687035 7.79756519 7.51482387
4.59216862 9.77282062 8.80287243
2.67113941 13.59492586 10.30177527
4.57530757 13.68116233 8.91662941
2.67937196 11.74735399 6.09680297
2.64324795 5.78707089 10.21692722
4.59865918 11.76129581 7.50442411
4.55885337 5.80628284 8.83123126
4.58748094 16.70419051 8.05042174
2.74744197 15.04005302 5.63003752
0.85702317 14.93154621 2.29141096
2.55870671 4.50365406 5.86490728
0.64085210 4.48059303 2.33994412
2.77726791 14.91052166 0.50497448
0.98764056 15.16434033 8.17121179
2.55744751 4.48175018 0.44576371
0.64316421 4.52342191 7.74291460
6.53662545 15.05019287 5.70001620
4.70750295 14.93835338 2.28676785
6.38926388 4.51116074 5.86821232
4.47470379 4.48437398 2.33923319
6.60581903 14.92747249 0.48301386
4.55396638 15.06503883 8.04852111
6.39014560 4.48276906 0.44507944
4.47364306 4.51757840 7.74513429
0.09207322 15.03206615 1.63755561
7.15029102 4.42596087 6.51971729
1.40019611 4.39020154 1.68897938
2.00949142 15.03360319 1.15046759
0.26272754 15.79799578 7.92008668
7.14888423 4.39287092 1.09706959
1.40554894 4.43286479 7.09384433
7.23529311 15.74056077 5.65944855
3.93429868 15.04129324 1.64109138
3.31890792 4.41769769 6.51694740
5.23340541 4.39378976 1.68744895
5.84185930 15.04181344 1.13726672
3.31678854 4.39233806 1.09694085
5.23555644 4.43037877 7.09482489
3.43579533 18.39738400 6.98871977
3.47256373 17.30917341 6.95260698
6.13671615 17.08961324 7.81705403
2.77976952 17.19223196 4.24602395
4.27454109 17.23445808 9.52682383
0.95796995 16.92721480 5.99166800
3.40552701 19.87853286 7.04756912
4.39138007 19.36206934 5.63647323
--------------------------------------------------------------------------------------------------------
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 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. 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 2349
Maximum index for augmentation-charges 4216 (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) : 0.2098633E+04 (-0.1159947E+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 = 22476.08695551
-Hartree energ DENC = -36659.03655530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.76279968
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01251604
eigenvalues EBANDS = -528.27974788
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.63332094 eV
energy without entropy = 2098.62080490 energy(sigma->0) = 2098.62914892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2237459E+04 (-0.2147881E+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 = 22476.08695551
-Hartree energ DENC = -36659.03655530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.76279968
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00779080
eigenvalues EBANDS = -2765.73413810
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.82579452 eV
energy without entropy = -138.83358532 energy(sigma->0) = -138.82839145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3250780E+03 (-0.3196004E+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 = 22476.08695551
-Hartree energ DENC = -36659.03655530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.76279968
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03178259
eigenvalues EBANDS = -3090.77254198
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.90377178 eV
energy without entropy = -463.87198920 energy(sigma->0) = -463.89317759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1311523E+02 (-0.1306333E+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 = 22476.08695551
-Hartree energ DENC = -36659.03655530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.76279968
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03042525
eigenvalues EBANDS = -3103.88912574
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.01899820 eV
energy without entropy = -476.98857295 energy(sigma->0) = -477.00885645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4968313E+00 (-0.4965737E+00)
number of electron 325.9999933 magnetization
augmentation part 12.3169709 magnetization
Broyden mixing:
rms(total) = 0.43252E+01 rms(broyden)= 0.43222E+01
rms(prec ) = 0.45255E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22476.08695551
-Hartree energ DENC = -36659.03655530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.76279968
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03052885
eigenvalues EBANDS = -3104.38585340
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.51582946 eV
energy without entropy = -477.48530061 energy(sigma->0) = -477.50565318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2527765E+02 (-0.1467538E+02)
number of electron 325.9999959 magnetization
augmentation part 7.8969634 magnetization
Broyden mixing:
rms(total) = 0.41895E+01 rms(broyden)= 0.41873E+01
rms(prec ) = 0.45963E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5266
0.5266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22476.08695551
-Hartree energ DENC = -37049.27303228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.81411770
PAW double counting = 19965.50861924 -19296.99023919
entropy T*S EENTRO = 0.01935834
eigenvalues EBANDS = -2709.28583580
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.23818227 eV
energy without entropy = -452.25754061 energy(sigma->0) = -452.24463505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1865160E+01 (-0.1294223E+02)
number of electron 325.9999947 magnetization
augmentation part 9.5995205 magnetization
Broyden mixing:
rms(total) = 0.21922E+01 rms(broyden)= 0.21891E+01
rms(prec ) = 0.23277E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7577
1.1595 0.3559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22476.08695551
-Hartree energ DENC = -37083.74446490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.39463061
PAW double counting = 23477.80244846 -22807.39246449
entropy T*S EENTRO = -0.02259840
eigenvalues EBANDS = -2677.10972359
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.10334259 eV
energy without entropy = -454.08074419 energy(sigma->0) = -454.09580979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.6461310E+01 (-0.9691941E+00)
number of electron 325.9999948 magnetization
augmentation part 9.6421762 magnetization
Broyden mixing:
rms(total) = 0.13634E+01 rms(broyden)= 0.13633E+01
rms(prec ) = 0.14969E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1148
0.3968 0.9537 1.9937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22476.08695551
-Hartree energ DENC = -37133.07099162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.20845839
PAW double counting = 29036.47587958 -28367.00611819
entropy T*S EENTRO = -0.01292538
eigenvalues EBANDS = -2625.20516476
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.64203226 eV
energy without entropy = -447.62910688 energy(sigma->0) = -447.63772380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.9361864E+00 (-0.1570228E+01)
number of electron 325.9999938 magnetization
augmentation part 8.8281511 magnetization
Broyden mixing:
rms(total) = 0.11949E+01 rms(broyden)= 0.11844E+01
rms(prec ) = 0.12517E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8834
1.9771 0.9674 0.3875 0.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22476.08695551
-Hartree energ DENC = -37160.18087709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.50642895
PAW double counting = 34840.79445025 -34172.48544544
entropy T*S EENTRO = 0.02043282
eigenvalues EBANDS = -2602.32966509
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.70584588 eV
energy without entropy = -446.72627870 energy(sigma->0) = -446.71265682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.7654323E+00 (-0.4521210E+00)
number of electron 325.9999938 magnetization
augmentation part 8.8320316 magnetization
Broyden mixing:
rms(total) = 0.10743E+01 rms(broyden)= 0.10735E+01
rms(prec ) = 0.11254E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8312
1.9273 0.9661 0.3951 0.4338 0.4338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22476.08695551
-Hartree energ DENC = -37161.90498364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.53002038
PAW double counting = 34940.64640274 -34272.09183900
entropy T*S EENTRO = 0.03461545
eigenvalues EBANDS = -2600.12345920
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94041355 eV
energy without entropy = -445.97502899 energy(sigma->0) = -445.95195203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.4955210E+00 (-0.3378480E-01)
number of electron 325.9999940 magnetization
augmentation part 8.8429017 magnetization
Broyden mixing:
rms(total) = 0.97628E+00 rms(broyden)= 0.97599E+00
rms(prec ) = 0.10337E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9147
1.6652 1.0646 1.0646 0.9337 0.3946 0.3654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22476.08695551
-Hartree energ DENC = -37160.36196706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.39064677
PAW double counting = 34639.97421073 -33971.17732340
entropy T*S EENTRO = 0.01147213
eigenvalues EBANDS = -2601.25076146
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44489256 eV
energy without entropy = -445.45636469 energy(sigma->0) = -445.44871661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1169611E+01 (-0.2535890E+00)
number of electron 325.9999948 magnetization
augmentation part 9.5750071 magnetization
Broyden mixing:
rms(total) = 0.91420E+00 rms(broyden)= 0.90260E+00
rms(prec ) = 0.10092E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9481
2.2331 1.0250 1.0250 0.8055 0.8055 0.3711 0.3711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22476.08695551
-Hartree energ DENC = -37160.30856093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.52286172
PAW double counting = 33500.94750817 -32831.41859515
entropy T*S EENTRO = -0.02430674
eigenvalues EBANDS = -2599.96301861
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27528183 eV
energy without entropy = -444.25097509 energy(sigma->0) = -444.26717958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.2434961E+00 (-0.1042369E+01)
number of electron 325.9999937 magnetization
augmentation part 8.9260877 magnetization
Broyden mixing:
rms(total) = 0.59055E+00 rms(broyden)= 0.57820E+00
rms(prec ) = 0.63450E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8967
2.2987 1.1246 1.1246 0.6989 0.5976 0.5976 0.3814 0.3502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22476.08695551
-Hartree energ DENC = -37162.24020651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06563772
PAW double counting = 34710.68605199 -34041.30931174
entropy T*S EENTRO = 0.00370096
eigenvalues EBANDS = -2599.69348010
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.51877796 eV
energy without entropy = -444.52247892 energy(sigma->0) = -444.52001161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.4504699E+00 (-0.5132211E-01)
number of electron 325.9999941 magnetization
augmentation part 9.0663448 magnetization
Broyden mixing:
rms(total) = 0.18829E+00 rms(broyden)= 0.18795E+00
rms(prec ) = 0.20805E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9376
2.3442 1.2252 1.2252 1.0129 0.7394 0.5777 0.5777 0.3679 0.3679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22476.08695551
-Hartree energ DENC = -37165.05592587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93181871
PAW double counting = 34525.49061583 -33855.97508083
entropy T*S EENTRO = -0.01886892
eigenvalues EBANDS = -2596.40969667
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.06830802 eV
energy without entropy = -444.04943910 energy(sigma->0) = -444.06201838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3753450E-02 (-0.8563249E-02)
number of electron 325.9999943 magnetization
augmentation part 9.2179846 magnetization
Broyden mixing:
rms(total) = 0.18568E+00 rms(broyden)= 0.18291E+00
rms(prec ) = 0.19368E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9915
2.3058 1.6078 1.6078 0.8987 0.8208 0.8208 0.5570 0.5570 0.3698 0.3698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22476.08695551
-Hartree energ DENC = -37167.55032985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.91884611
PAW double counting = 34626.73332063 -33957.17314388
entropy T*S EENTRO = -0.05693585
eigenvalues EBANDS = -2593.91264835
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07206147 eV
energy without entropy = -444.01512562 energy(sigma->0) = -444.05308285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3177476E-01 (-0.2182016E-02)
number of electron 325.9999943 magnetization
augmentation part 9.2588977 magnetization
Broyden mixing:
rms(total) = 0.23889E+00 rms(broyden)= 0.23825E+00
rms(prec ) = 0.26232E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0308
2.3926 1.7406 1.7406 0.9679 0.9679 1.0005 0.5541 0.5541 0.6823 0.3690
0.3690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22476.08695551
-Hartree energ DENC = -37172.32940894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03766404
PAW double counting = 34772.27778439 -34102.73191265
entropy T*S EENTRO = -0.06621025
eigenvalues EBANDS = -2589.26058254
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10383623 eV
energy without entropy = -444.03762598 energy(sigma->0) = -444.08176615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.2679037E-01 (-0.1289761E-02)
number of electron 325.9999942 magnetization
augmentation part 9.1532552 magnetization
Broyden mixing:
rms(total) = 0.39859E-01 rms(broyden)= 0.33602E-01
rms(prec ) = 0.35769E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0621
2.3257 1.7999 1.7999 1.2011 1.2011 0.9586 0.9586 0.5556 0.5556 0.6509
0.3690 0.3690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22476.08695551
-Hartree energ DENC = -37174.44662225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19590702
PAW double counting = 34871.19167454 -34201.65257699
entropy T*S EENTRO = -0.03757585
eigenvalues EBANDS = -2587.29668205
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07704586 eV
energy without entropy = -444.03947001 energy(sigma->0) = -444.06452057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2242731E-01 (-0.6489033E-03)
number of electron 325.9999943 magnetization
augmentation part 9.2260745 magnetization
Broyden mixing:
rms(total) = 0.15513E+00 rms(broyden)= 0.15456E+00
rms(prec ) = 0.17132E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0922
2.5724 2.1415 1.7174 1.7174 0.8931 0.8931 0.9009 0.9009 0.5508 0.5508
0.6225 0.3689 0.3689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22476.08695551
-Hartree energ DENC = -37176.22837871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22537742
PAW double counting = 34850.88043323 -34181.32630886
entropy T*S EENTRO = -0.06001508
eigenvalues EBANDS = -2585.55941089
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09947317 eV
energy without entropy = -444.03945808 energy(sigma->0) = -444.07946814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1215338E-01 (-0.5308613E-03)
number of electron 325.9999941 magnetization
augmentation part 9.1331104 magnetization
Broyden mixing:
rms(total) = 0.56029E-01 rms(broyden)= 0.52806E-01
rms(prec ) = 0.58520E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0997
3.0150 2.4108 1.4498 1.4498 1.0648 1.0648 0.9164 0.8155 0.8155 0.5525
0.5525 0.3689 0.3689 0.5501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22476.08695551
-Hartree energ DENC = -37176.81736780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30230731
PAW double counting = 34890.61388798 -34221.07343094
entropy T*S EENTRO = -0.03131404
eigenvalues EBANDS = -2585.05023203
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08731979 eV
energy without entropy = -444.05600575 energy(sigma->0) = -444.07688178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.7974595E-02 (-0.1988844E-03)
number of electron 325.9999942 magnetization
augmentation part 9.1588415 magnetization
Broyden mixing:
rms(total) = 0.10074E-01 rms(broyden)= 0.96825E-02
rms(prec ) = 0.11426E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0904
2.6133 2.6133 1.5635 1.5635 1.1349 1.1349 0.5524 0.5524 0.8767 0.8767
0.7865 0.7865 0.3689 0.3689 0.5643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22476.08695551
-Hartree energ DENC = -37177.88346940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31066091
PAW double counting = 34899.99813230 -34230.45728619
entropy T*S EENTRO = -0.04135676
eigenvalues EBANDS = -2583.99080497
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09529439 eV
energy without entropy = -444.05393763 energy(sigma->0) = -444.08150880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1093073E-02 (-0.8196544E-04)
number of electron 325.9999942 magnetization
augmentation part 9.1717366 magnetization
Broyden mixing:
rms(total) = 0.31458E-01 rms(broyden)= 0.31328E-01
rms(prec ) = 0.35105E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0627
2.8260 2.2061 1.6192 1.6192 1.1335 1.1335 0.5521 0.5521 0.8822 0.8822
0.8414 0.7449 0.7449 0.3689 0.3689 0.5290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22476.08695551
-Hartree energ DENC = -37177.78362267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29107178
PAW double counting = 34883.71464857 -34214.17193584
entropy T*S EENTRO = -0.04482889
eigenvalues EBANDS = -2584.07055012
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09638746 eV
energy without entropy = -444.05155857 energy(sigma->0) = -444.08144449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.9862864E-04 (-0.2376614E-04)
number of electron 325.9999942 magnetization
augmentation part 9.1533732 magnetization
Broyden mixing:
rms(total) = 0.10401E-01 rms(broyden)= 0.97469E-02
rms(prec ) = 0.10865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1441
3.1954 2.4298 2.0232 1.2666 1.2666 1.1599 1.1599 1.2545 0.9527 0.9527
0.5526 0.5526 0.3689 0.3689 0.6808 0.6808 0.5831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22476.08695551
-Hartree energ DENC = -37178.05467890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31086475
PAW double counting = 34893.38326299 -34223.84757744
entropy T*S EENTRO = -0.03847315
eigenvalues EBANDS = -2583.81851680
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09628883 eV
energy without entropy = -444.05781568 energy(sigma->0) = -444.08346445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2517240E-02 (-0.5320635E-04)
number of electron 325.9999942 magnetization
augmentation part 9.1597799 magnetization
Broyden mixing:
rms(total) = 0.91156E-02 rms(broyden)= 0.90509E-02
rms(prec ) = 0.10163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1569
3.3834 2.6768 2.0282 1.5156 1.5156 1.2639 1.0782 1.0782 0.5526 0.5526
0.8320 0.8320 0.8481 0.3689 0.3689 0.6733 0.6733 0.5817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22476.08695551
-Hartree energ DENC = -37178.87517132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32303363
PAW double counting = 34890.22520176 -34220.69158103
entropy T*S EENTRO = -0.04124139
eigenvalues EBANDS = -2583.00787744
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09880607 eV
energy without entropy = -444.05756468 energy(sigma->0) = -444.08505894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.4981397E-03 (-0.1069141E-04)
number of electron 325.9999942 magnetization
augmentation part 9.1571730 magnetization
Broyden mixing:
rms(total) = 0.31168E-02 rms(broyden)= 0.30782E-02
rms(prec ) = 0.34743E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2010
3.9788 2.7656 2.4357 1.5581 1.5581 0.9422 0.9422 0.9938 0.9938 1.0090
1.0090 0.5526 0.5526 0.8790 0.3689 0.3689 0.6631 0.6631 0.5836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22476.08695551
-Hartree energ DENC = -37179.04769917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32123166
PAW double counting = 34890.16321079 -34220.63055617
entropy T*S EENTRO = -0.04019186
eigenvalues EBANDS = -2582.83412917
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09930421 eV
energy without entropy = -444.05911235 energy(sigma->0) = -444.08590692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.4167746E-03 (-0.6996859E-05)
number of electron 325.9999942 magnetization
augmentation part 9.1567513 magnetization
Broyden mixing:
rms(total) = 0.15385E-02 rms(broyden)= 0.15048E-02
rms(prec ) = 0.16397E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2316
4.6088 2.6710 2.4003 1.6410 1.6410 1.0680 1.0680 1.0834 1.0834 0.5526
0.5526 0.8879 0.8879 0.9176 0.9176 0.3689 0.3689 0.6654 0.6654 0.5823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22476.08695551
-Hartree energ DENC = -37179.17370621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32042393
PAW double counting = 34888.24040949 -34218.70850835
entropy T*S EENTRO = -0.03986360
eigenvalues EBANDS = -2582.70730597
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09972098 eV
energy without entropy = -444.05985739 energy(sigma->0) = -444.08643312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.1605876E-03 (-0.2525582E-05)
number of electron 325.9999942 magnetization
augmentation part 9.1554444 magnetization
Broyden mixing:
rms(total) = 0.31738E-02 rms(broyden)= 0.31489E-02
rms(prec ) = 0.34502E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2966
5.4395 2.7501 2.1827 2.1827 1.4927 1.4927 1.2853 0.9999 0.9999 0.9611
0.9611 0.9343 0.9343 0.5526 0.5526 0.3689 0.3689 0.8381 0.6734 0.6734
0.5851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22476.08695551
-Hartree energ DENC = -37179.22318302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31988621
PAW double counting = 34887.85411064 -34218.32128044
entropy T*S EENTRO = -0.03933658
eigenvalues EBANDS = -2582.65890811
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09988157 eV
energy without entropy = -444.06054499 energy(sigma->0) = -444.08676938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.1693219E-03 (-0.1390266E-05)
number of electron 325.9999942 magnetization
augmentation part 9.1562896 magnetization
Broyden mixing:
rms(total) = 0.14457E-02 rms(broyden)= 0.14436E-02
rms(prec ) = 0.15845E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3634
6.6964 2.9326 2.2795 2.2795 1.4787 1.4787 1.0623 1.0623 1.3390 0.5526
0.5526 0.9662 0.9662 0.9659 0.9659 0.3689 0.3689 0.8743 0.8743 0.6723
0.6723 0.5845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22476.08695551
-Hartree energ DENC = -37179.25738361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31634386
PAW double counting = 34886.26740529 -34216.73241053
entropy T*S EENTRO = -0.03958502
eigenvalues EBANDS = -2582.62325061
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10005089 eV
energy without entropy = -444.06046587 energy(sigma->0) = -444.08685589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.5428521E-04 (-0.5587264E-06)
number of electron 325.9999942 magnetization
augmentation part 9.1564247 magnetization
Broyden mixing:
rms(total) = 0.11570E-02 rms(broyden)= 0.11566E-02
rms(prec ) = 0.12834E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3614
6.8697 2.9416 2.3820 1.9285 1.9285 1.5398 1.5398 1.0577 1.0577 0.5526
0.5526 0.9554 0.9554 0.8764 0.8764 0.9256 0.9256 0.3689 0.3689 0.7831
0.6713 0.6713 0.5844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22476.08695551
-Hartree energ DENC = -37179.27670925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31576303
PAW double counting = 34886.35162542 -34216.81610286
entropy T*S EENTRO = -0.03960062
eigenvalues EBANDS = -2582.60391061
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10010518 eV
energy without entropy = -444.06050455 energy(sigma->0) = -444.08690497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1969821E-04 (-0.4183816E-06)
number of electron 325.9999942 magnetization
augmentation part 9.1567707 magnetization
Broyden mixing:
rms(total) = 0.39998E-03 rms(broyden)= 0.38654E-03
rms(prec ) = 0.42175E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3618
7.0562 2.9419 2.5418 2.1769 1.5225 1.5225 1.5132 1.0766 1.0766 0.9732
0.9732 0.9777 0.9777 0.5526 0.5526 0.8852 0.8852 0.9057 0.9057 0.3689
0.3689 0.6720 0.6720 0.5846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22476.08695551
-Hartree energ DENC = -37179.29437447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31613239
PAW double counting = 34886.89131547 -34217.35568079
entropy T*S EENTRO = -0.03974740
eigenvalues EBANDS = -2582.58659979
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10012488 eV
energy without entropy = -444.06037747 energy(sigma->0) = -444.08687574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1337569E-04 (-0.1720724E-06)
number of electron 325.9999942 magnetization
augmentation part 9.1570161 magnetization
Broyden mixing:
rms(total) = 0.48180E-03 rms(broyden)= 0.47515E-03
rms(prec ) = 0.52423E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3665
7.1336 2.7471 2.7471 2.3191 1.4481 1.4481 1.3073 1.3073 1.0950 1.0950
1.1012 1.1012 1.0813 0.5526 0.5526 0.8984 0.8984 0.9090 0.9090 0.3689
0.3689 0.8459 0.6712 0.6712 0.5845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22476.08695551
-Hartree energ DENC = -37179.29955389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31594362
PAW double counting = 34886.71221293 -34217.17647819
entropy T*S EENTRO = -0.03984097
eigenvalues EBANDS = -2582.58125147
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10013825 eV
energy without entropy = -444.06029728 energy(sigma->0) = -444.08685793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1439553E-04 (-0.1654320E-06)
number of electron 325.9999942 magnetization
augmentation part 9.1570441 magnetization
Broyden mixing:
rms(total) = 0.56683E-03 rms(broyden)= 0.56593E-03
rms(prec ) = 0.62577E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3913
7.2125 2.9721 2.9721 2.3239 1.6718 1.6718 1.4960 1.4960 1.0943 1.0943
1.0155 1.0155 0.9648 0.9648 0.5526 0.5526 0.9350 0.9350 0.3689 0.3689
0.9252 0.9252 0.6715 0.6715 0.5845 0.7172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22476.08695551
-Hartree energ DENC = -37179.30844164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31602411
PAW double counting = 34886.87759684 -34217.34205581
entropy T*S EENTRO = -0.03986027
eigenvalues EBANDS = -2582.57224561
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10015265 eV
energy without entropy = -444.06029238 energy(sigma->0) = -444.08686589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1187056E-04 (-0.5877575E-07)
number of electron 325.9999942 magnetization
augmentation part 9.1570854 magnetization
Broyden mixing:
rms(total) = 0.64821E-03 rms(broyden)= 0.64788E-03
rms(prec ) = 0.72233E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4075
7.4523 2.9584 2.9584 2.2105 2.2105 1.5472 1.5472 1.1961 1.1961 1.4816
1.0685 1.0685 0.5526 0.5526 0.9165 0.9165 0.9760 0.9760 0.3689 0.3689
0.9164 0.9164 0.8597 0.8597 0.5845 0.6716 0.6716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22476.08695551
-Hartree energ DENC = -37179.31789401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31617333
PAW double counting = 34887.11684921 -34217.58143671
entropy T*S EENTRO = -0.03988002
eigenvalues EBANDS = -2582.56280603
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10016452 eV
energy without entropy = -444.06028449 energy(sigma->0) = -444.08687118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.5747774E-05 (-0.6030323E-07)
number of electron 325.9999942 magnetization
augmentation part 9.1570854 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22476.08695551
-Hartree energ DENC = -37179.31995663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31611758
PAW double counting = 34886.98413558 -34217.44877134
entropy T*S EENTRO = -0.03982720
eigenvalues EBANDS = -2582.56069798
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10017027 eV
energy without entropy = -444.06034307 energy(sigma->0) = -444.08689453
--------------------------------------------------------------------------------------------------------
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 -89.7391 2 -89.7736 3 -89.7396 4 -89.7428 5 -89.8809
6 -89.8953 7 -89.6162 8 -90.0870 9 -89.6160 10 -90.0795
11 -90.3830 12 -89.7150 13 -89.7461 14 -89.7237 15 -89.7989
16 -89.8740 17 -89.8665 18 -89.7218 19 -90.0750 20 -89.7324
21 -90.0863 22 -89.7379 23 -89.7879 24 -89.7396 25 -89.7393
26 -89.9782 27 -89.8779 28 -89.5823 29 -90.0904 30 -89.6099
31 -90.0795 32 -89.7197 33 -89.7460 34 -89.7210 35 -89.7925
36 -89.8162 37 -89.9567 38 -89.7464 39 -90.0756 40 -89.7511
41 -90.0860 42 -90.2806 43 -76.5774 44 -76.6874 45 -76.8700
46 -76.8715 47 -76.6039 48 -76.4472 49 -76.8716 50 -76.8734
51 -76.3997 52 -76.6503 53 -76.8645 54 -76.8695 55 -76.6609
56 -76.4985 57 -76.8705 58 -76.8671 59 -39.8756 60 -40.1739
61 -40.2058 62 -39.8097 63 -40.1285 64 -40.2017 65 -40.1797
66 -40.2018 67 -39.7982 68 -40.1816 69 -40.2023 70 -39.8207
71 -40.2050 72 -40.1730 73 -37.5409 74 -67.8806 75 -80.6488
76 -80.4337 77 -80.3757 78 -81.0118 79 -79.1048 80 -78.6848
E-fermi : -0.7806 XC(G=0): -5.5514 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2409 2.00000
2 -24.9577 2.00000
3 -24.5305 2.00000
4 -24.3851 2.00000
5 -22.6894 2.00000
6 -21.6105 2.00000
7 -21.5669 2.00000
8 -21.4627 2.00000
9 -21.0777 2.00000
10 -21.0775 2.00000
11 -21.0750 2.00000
12 -21.0736 2.00000
13 -20.8903 2.00000
14 -20.8546 2.00000
15 -20.7384 2.00000
16 -20.6720 2.00000
17 -20.6374 2.00000
18 -20.6201 2.00000
19 -20.6179 2.00000
20 -20.5769 2.00000
21 -20.5603 2.00000
22 -20.3058 2.00000
23 -15.9316 2.00000
24 -12.2510 2.00000
25 -11.5716 2.00000
26 -11.2561 2.00000
27 -11.1741 2.00000
28 -10.8443 2.00000
29 -10.8275 2.00000
30 -10.6212 2.00000
31 -10.5263 2.00000
32 -10.3362 2.00000
33 -10.3034 2.00000
34 -10.2128 2.00000
35 -10.1957 2.00000
36 -10.1169 2.00000
37 -10.0906 2.00000
38 -9.9784 2.00000
39 -9.9381 2.00000
40 -9.9305 2.00000
41 -9.6198 2.00000
42 -9.5758 2.00000
43 -9.5354 2.00000
44 -9.5146 2.00000
45 -9.3904 2.00000
46 -9.2672 2.00000
47 -9.1816 2.00000
48 -9.0581 2.00000
49 -8.9753 2.00000
50 -8.7744 2.00000
51 -8.7374 2.00000
52 -8.5982 2.00000
53 -8.5644 2.00000
54 -8.3604 2.00000
55 -8.2332 2.00000
56 -8.0486 2.00000
57 -7.9750 2.00000
58 -7.8614 2.00000
59 -7.7040 2.00000
60 -7.6837 2.00000
61 -7.5793 2.00000
62 -7.5335 2.00000
63 -7.4759 2.00000
64 -7.4395 2.00000
65 -7.0460 2.00000
66 -6.9982 2.00000
67 -6.9440 2.00000
68 -6.9009 2.00000
69 -6.8568 2.00000
70 -6.8143 2.00000
71 -6.7926 2.00000
72 -6.7408 2.00000
73 -6.6870 2.00000
74 -6.6489 2.00000
75 -6.5909 2.00000
76 -6.5387 2.00000
77 -6.4160 2.00000
78 -6.2724 2.00000
79 -6.2018 2.00000
80 -6.1390 2.00000
81 -5.9187 2.00000
82 -5.7809 2.00000
83 -5.7212 2.00000
84 -5.6669 2.00000
85 -5.6217 2.00000
86 -5.6031 2.00000
87 -5.5701 2.00000
88 -5.5389 2.00000
89 -5.4636 2.00000
90 -5.4114 2.00000
91 -5.2891 2.00000
92 -5.2460 2.00000
93 -5.1230 2.00000
94 -5.0493 2.00000
95 -5.0388 2.00000
96 -4.9620 2.00000
97 -4.9000 2.00000
98 -4.8942 2.00000
99 -4.8806 2.00000
100 -4.8559 2.00000
101 -4.7715 2.00000
102 -4.6743 2.00000
103 -4.6555 2.00000
104 -4.6024 2.00000
105 -4.5972 2.00000
106 -4.5835 2.00000
107 -4.5419 2.00000
108 -4.5261 2.00000
109 -4.4889 2.00000
110 -4.4392 2.00000
111 -4.4179 2.00000
112 -4.3843 2.00000
113 -4.3454 2.00000
114 -4.3130 2.00000
115 -4.2983 2.00000
116 -4.2716 2.00000
117 -4.1521 2.00000
118 -4.0985 2.00000
119 -4.0175 2.00000
120 -4.0071 2.00000
121 -3.9754 2.00000
122 -3.9640 2.00000
123 -3.8986 2.00000
124 -3.6627 2.00000
125 -3.6207 2.00000
126 -3.6125 2.00000
127 -3.5954 2.00000
128 -3.4969 2.00000
129 -3.4355 2.00000
130 -3.3877 2.00000
131 -3.3711 2.00000
132 -3.3466 2.00000
133 -3.3405 2.00000
134 -3.2305 2.00000
135 -3.0890 2.00000
136 -3.0474 2.00000
137 -2.8864 2.00000
138 -2.5402 2.00000
139 -2.5243 2.00000
140 -2.4425 2.00000
141 -2.3549 2.00000
142 -2.3340 2.00000
143 -2.2263 2.00000
144 -2.2174 2.00000
145 -2.2071 2.00000
146 -2.1810 2.00000
147 -2.1404 2.00000
148 -2.1280 2.00000
149 -2.1078 2.00000
150 -2.0574 2.00000
151 -2.0024 2.00000
152 -1.9571 2.00000
153 -1.8529 2.00000
154 -1.8371 2.00000
155 -1.8272 2.00000
156 -1.7043 2.00000
157 -1.6517 2.00000
158 -1.5433 2.00000
159 -1.4740 2.00001
160 -1.3446 2.00049
161 -1.0817 2.05480
162 -0.8697 1.67756
163 -0.7365 0.63646
164 -0.5478 -0.06968
165 0.4148 -0.00000
166 0.7352 -0.00000
167 0.7413 -0.00000
168 0.8070 -0.00000
169 0.8139 -0.00000
170 0.8194 -0.00000
171 0.9930 -0.00000
172 1.0171 -0.00000
173 1.0538 -0.00000
174 1.1061 -0.00000
175 1.1639 -0.00000
176 1.3088 -0.00000
177 1.3249 -0.00000
178 1.4740 -0.00000
179 1.6578 -0.00000
180 1.6922 -0.00000
181 1.8048 -0.00000
182 1.8116 -0.00000
183 2.1703 -0.00000
184 2.1778 -0.00000
185 2.2472 -0.00000
186 2.3304 -0.00000
187 2.3404 -0.00000
188 2.3796 -0.00000
189 2.4989 -0.00000
190 2.5466 -0.00000
191 2.5677 -0.00000
192 2.5874 -0.00000
193 2.6221 -0.00000
194 2.6548 -0.00000
195 2.6784 -0.00000
196 2.9136 -0.00000
197 2.9186 -0.00000
198 2.9792 -0.00000
199 3.0926 -0.00000
200 3.2508 -0.00000
201 3.2771 -0.00000
202 3.2805 -0.00000
203 3.3031 -0.00000
204 3.3118 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2399 2.00000
2 -24.9576 2.00000
3 -24.5298 2.00000
4 -24.3846 2.00000
5 -22.6891 2.00000
6 -21.4537 2.00000
7 -21.4507 2.00000
8 -21.4201 2.00000
9 -21.4176 2.00000
10 -21.3032 2.00000
11 -21.2736 2.00000
12 -20.7589 2.00000
13 -20.7558 2.00000
14 -20.7196 2.00000
15 -20.7176 2.00000
16 -20.7158 2.00000
17 -20.7014 2.00000
18 -20.6172 2.00000
19 -20.6152 2.00000
20 -20.5614 2.00000
21 -20.4801 2.00000
22 -20.4484 2.00000
23 -15.9310 2.00000
24 -11.7241 2.00000
25 -11.7160 2.00000
26 -11.1056 2.00000
27 -11.0802 2.00000
28 -10.8798 2.00000
29 -10.8326 2.00000
30 -10.7172 2.00000
31 -10.7064 2.00000
32 -10.6485 2.00000
33 -10.5195 2.00000
34 -10.4597 2.00000
35 -10.4093 2.00000
36 -10.2546 2.00000
37 -10.1928 2.00000
38 -10.1757 2.00000
39 -10.1383 2.00000
40 -9.6689 2.00000
41 -9.6252 2.00000
42 -9.5763 2.00000
43 -9.4930 2.00000
44 -9.4561 2.00000
45 -9.3636 2.00000
46 -9.2936 2.00000
47 -9.2897 2.00000
48 -9.2541 2.00000
49 -9.1964 2.00000
50 -8.6053 2.00000
51 -8.5675 2.00000
52 -8.5511 2.00000
53 -8.3469 2.00000
54 -8.3394 2.00000
55 -8.2628 2.00000
56 -8.1751 2.00000
57 -7.9521 2.00000
58 -7.8678 2.00000
59 -7.6785 2.00000
60 -7.4414 2.00000
61 -7.4333 2.00000
62 -7.3707 2.00000
63 -7.3453 2.00000
64 -7.2478 2.00000
65 -7.2221 2.00000
66 -7.0427 2.00000
67 -6.8848 2.00000
68 -6.8013 2.00000
69 -6.7735 2.00000
70 -6.6899 2.00000
71 -6.5883 2.00000
72 -6.5317 2.00000
73 -6.4891 2.00000
74 -6.4002 2.00000
75 -6.2641 2.00000
76 -6.0016 2.00000
77 -5.9278 2.00000
78 -5.8925 2.00000
79 -5.8435 2.00000
80 -5.7891 2.00000
81 -5.7574 2.00000
82 -5.7329 2.00000
83 -5.6643 2.00000
84 -5.6151 2.00000
85 -5.5413 2.00000
86 -5.4952 2.00000
87 -5.4152 2.00000
88 -5.3560 2.00000
89 -5.3375 2.00000
90 -5.2860 2.00000
91 -5.2717 2.00000
92 -5.2407 2.00000
93 -5.2145 2.00000
94 -5.1471 2.00000
95 -5.0912 2.00000
96 -5.0625 2.00000
97 -5.0341 2.00000
98 -4.9079 2.00000
99 -4.8911 2.00000
100 -4.8722 2.00000
101 -4.8604 2.00000
102 -4.8218 2.00000
103 -4.7998 2.00000
104 -4.7821 2.00000
105 -4.7164 2.00000
106 -4.6767 2.00000
107 -4.5834 2.00000
108 -4.5783 2.00000
109 -4.5341 2.00000
110 -4.4764 2.00000
111 -4.4528 2.00000
112 -4.4110 2.00000
113 -4.3754 2.00000
114 -4.3650 2.00000
115 -4.2512 2.00000
116 -4.2224 2.00000
117 -4.1987 2.00000
118 -4.1644 2.00000
119 -4.1039 2.00000
120 -4.0795 2.00000
121 -3.9709 2.00000
122 -3.9537 2.00000
123 -3.8653 2.00000
124 -3.8339 2.00000
125 -3.7966 2.00000
126 -3.7403 2.00000
127 -3.7245 2.00000
128 -3.7025 2.00000
129 -3.5759 2.00000
130 -3.5340 2.00000
131 -3.3519 2.00000
132 -3.3284 2.00000
133 -3.2499 2.00000
134 -3.2337 2.00000
135 -3.2268 2.00000
136 -3.1561 2.00000
137 -3.1503 2.00000
138 -2.9859 2.00000
139 -2.9776 2.00000
140 -2.9697 2.00000
141 -2.9159 2.00000
142 -2.8836 2.00000
143 -2.7952 2.00000
144 -2.7577 2.00000
145 -2.5847 2.00000
146 -2.5117 2.00000
147 -2.3362 2.00000
148 -2.2274 2.00000
149 -2.2243 2.00000
150 -2.1093 2.00000
151 -2.1045 2.00000
152 -2.0508 2.00000
153 -2.0470 2.00000
154 -1.9366 2.00000
155 -1.9352 2.00000
156 -1.8251 2.00000
157 -1.8127 2.00000
158 -1.8085 2.00000
159 -1.7400 2.00000
160 -1.7344 2.00000
161 -1.6135 2.00000
162 -1.5865 2.00000
163 -1.4541 2.00002
164 -0.7353 0.62767
165 0.4820 -0.00000
166 0.4907 -0.00000
167 0.9547 -0.00000
168 0.9592 -0.00000
169 1.6394 -0.00000
170 1.6672 -0.00000
171 1.7236 -0.00000
172 1.7274 -0.00000
173 1.7418 -0.00000
174 1.7617 -0.00000
175 1.8998 -0.00000
176 1.9041 -0.00000
177 2.0905 -0.00000
178 2.1018 -0.00000
179 2.3009 -0.00000
180 2.3195 -0.00000
181 2.3601 -0.00000
182 2.3734 -0.00000
183 2.4713 -0.00000
184 2.4767 -0.00000
185 2.4901 -0.00000
186 2.5007 -0.00000
187 2.5142 -0.00000
188 2.5218 -0.00000
189 2.7063 -0.00000
190 2.7113 -0.00000
191 2.7390 -0.00000
192 2.7522 -0.00000
193 2.9183 -0.00000
194 2.9409 -0.00000
195 3.4396 -0.00000
196 3.4463 -0.00000
197 3.5233 -0.00000
198 3.5326 -0.00000
199 3.5965 -0.00000
200 3.6110 -0.00000
201 3.6248 -0.00000
202 3.6333 -0.00000
203 3.7270 -0.00000
204 3.7456 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2403 2.00000
2 -24.9572 2.00000
3 -24.5302 2.00000
4 -24.3848 2.00000
5 -22.6891 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28413.36740-33855.52561 27918.17961 124.38012 -93.82711 -92.22038
Hartree 32846.68149-27567.73294 31900.25696 101.71854 -104.58246 -63.16598
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Kinetic 4560.64213 4553.58878 4504.26819 15.97081 -10.54773 9.39777
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.2928457 -16.9895610 -19.5840231 0.6241012 -1.3595909 -1.2241017
in kB -4.0318633 -12.9419203 -14.9182705 0.4754135 -1.0356782 -0.9324683
external PRESSURE = -10.6306847 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 0.620E+03 0.503E+02 -.495E+02 -.641E+03 -.565E+02 0.236E+02 0.209E+02 0.619E+01 -.346E-04 0.190E-02 0.287E-04
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0.260E+02 0.618E+03 -.506E+02 -.497E+02 -.639E+03 0.566E+02 0.237E+02 0.206E+02 -.595E+01 -.445E-04 0.164E-02 0.387E-03
0.400E+02 -.859E+02 0.309E+02 -.451E+02 0.868E+02 -.353E+02 0.508E+01 -.921E+00 0.447E+01 0.141E-04 -.551E-03 -.389E-05
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0.470E+02 -.115E+03 -.437E+01 -.519E+02 0.120E+03 0.265E+01 0.542E+01 -.509E+01 0.201E+01 0.106E-04 -.657E-03 0.101E-03
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0.372E+02 -.825E+02 0.293E+02 -.423E+02 0.834E+02 -.336E+02 0.510E+01 -.939E+00 0.438E+01 0.205E-04 -.555E-03 0.130E-05
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0.346E+02 -.853E+02 -.334E+02 -.396E+02 0.863E+02 0.378E+02 0.503E+01 -.101E+01 -.443E+01 -.439E-06 -.548E-03 -.565E-04
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0.152E+02 -.127E+03 -.193E+02 -.154E+02 0.131E+03 0.195E+02 0.150E+00 -.528E+01 -.127E+00 -.302E-03 -.191E-02 0.482E-03
0.243E+02 -.471E+03 -.357E+02 -.259E+02 0.471E+03 0.374E+02 0.158E+01 0.845E-01 -.148E+01 -.539E-03 -.536E-02 0.103E-02
-.209E+03 -.754E+03 -.623E+02 0.250E+03 0.767E+03 0.552E+02 -.415E+02 -.136E+02 0.703E+01 0.964E-03 -.471E-02 0.116E-02
-.195E+02 -.755E+03 0.343E+03 0.275E+02 0.773E+03 -.388E+03 -.801E+01 -.175E+02 0.443E+02 -.101E-02 -.534E-02 -.158E-02
0.446E+02 -.785E+03 -.333E+03 -.545E+02 0.801E+03 0.376E+03 0.998E+01 -.168E+02 -.433E+02 0.264E-03 -.425E-02 0.118E-02
0.194E+03 -.743E+03 0.453E+02 -.233E+03 0.755E+03 -.373E+02 0.389E+02 -.121E+02 -.821E+01 -.554E-03 -.475E-02 -.148E-06
0.117E+03 -.842E+03 -.170E+03 -.121E+03 0.855E+03 0.175E+03 0.409E+01 -.131E+02 -.579E+01 -.374E-02 0.136E-02 0.612E-02
-.177E+03 -.746E+03 0.259E+03 0.183E+03 0.746E+03 -.267E+03 -.582E+01 0.268E+00 0.797E+01 0.437E-02 -.352E-02 -.605E-02
-----------------------------------------------------------------------------------------------
-.674E+02 0.134E+02 0.121E+02 -.284E-12 0.909E-12 0.568E-13 0.675E+02 -.133E+02 -.121E+02 -.124E-02 -.554E-01 0.271E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50100 7.77852 0.68280 -0.000670 -0.007116 -0.005726
6.50381 9.75408 4.81777 0.008731 -0.001943 0.020409
0.75331 7.77553 2.09042 0.000401 -0.001921 0.008555
0.75472 9.70333 3.44525 0.006333 0.006153 -0.010945
6.55801 13.71130 4.73079 0.002483 -0.022291 -0.003040
0.79604 13.61238 3.33462 0.003139 0.005856 -0.006398
6.50393 11.60796 0.71048 0.036710 0.063492 -0.054603
6.47479 5.80778 4.79144 0.002214 0.000556 0.006462
0.76242 11.60755 2.08970 0.010189 0.028354 0.034037
0.72646 5.78899 3.40261 0.001669 0.000934 -0.007076
2.54063 16.65990 5.72885 0.193958 -0.078718 0.109117
6.50426 7.79240 6.11852 -0.002694 0.000318 -0.009619
6.50662 9.71584 10.17587 0.000319 -0.003840 0.016816
0.75613 7.80319 7.51869 0.003706 0.009411 0.007061
0.76214 9.78117 8.80653 0.003102 0.036198 -0.032469
6.50388 13.60588 10.28476 0.038582 0.009128 0.002812
0.76046 13.72042 8.92055 0.039260 -0.221974 0.120726
6.51438 11.75210 6.08920 0.005536 0.004558 0.036011
6.47524 5.78758 10.21570 -0.001611 0.001252 0.009559
0.75923 11.77845 7.50952 0.005740 0.008334 0.014731
0.72815 5.80992 8.83130 0.001049 -0.001892 -0.003545
2.66957 7.77792 0.68332 -0.000649 -0.003791 -0.004717
2.67476 9.74913 4.81260 -0.009567 0.043251 0.042153
4.58552 7.77880 2.08983 -0.000204 -0.013259 0.007087
4.59201 9.70444 3.44547 -0.008850 0.006623 -0.015119
2.71707 13.69365 4.71306 -0.017040 -0.378199 -0.228325
4.64114 13.64007 3.34964 0.006261 -0.027271 -0.025671
2.68740 11.60692 0.72174 -0.012547 0.022183 -0.029272
2.64312 5.80160 4.78976 0.002112 0.007589 0.006883
4.60192 11.62274 2.11115 0.002795 0.022349 -0.001259
4.55927 5.79228 3.40243 0.000213 -0.001653 -0.005728
2.67004 7.78676 6.11741 0.004074 0.023486 -0.018340
2.67877 9.71833 10.18131 -0.002642 -0.009107 0.008636
4.58687 7.79757 7.51482 -0.000368 0.006510 0.014427
4.59217 9.77282 8.80287 -0.006817 0.000224 -0.015201
2.67114 13.59493 10.30178 0.016560 -0.033690 0.061236
4.57531 13.68116 8.91663 0.001884 -0.180111 0.123887
2.67937 11.74735 6.09680 -0.015330 0.023248 0.003420
2.64325 5.78707 10.21693 0.002742 -0.000625 0.006854
4.59866 11.76130 7.50442 -0.016378 -0.024181 -0.011833
4.55885 5.80628 8.83123 0.003016 0.002546 -0.008087
4.58748 16.70419 8.05042 -0.181295 -0.109986 -0.046195
2.74744 15.04005 5.63004 -0.149211 0.081798 0.286574
0.85702 14.93155 2.29141 -0.026075 0.015533 0.002586
2.55871 4.50365 5.86491 0.004433 -0.002237 -0.001624
0.64085 4.48059 2.33994 0.003878 -0.007701 0.003516
2.77727 14.91052 0.50497 -0.016580 0.000217 0.006012
0.98764 15.16434 8.17121 -0.614510 0.666466 -0.326955
2.55745 4.48175 0.44576 0.004657 -0.008474 -0.002261
0.64316 4.52342 7.74291 0.004772 -0.012061 0.002243
6.53663 15.05019 5.70002 0.036569 0.002702 0.004547
4.70750 14.93835 2.28677 -0.011449 0.027733 -0.014390
6.38926 4.51116 5.86821 0.003620 -0.004761 -0.003277
4.47470 4.48437 2.33923 0.004373 -0.008732 0.002997
6.60582 14.92747 0.48301 -0.030754 0.027958 0.019136
4.55397 15.06504 8.04852 0.025482 0.081451 -0.024138
6.39015 4.48277 0.44508 0.003930 -0.009274 -0.003281
4.47364 4.51758 7.74513 0.005501 -0.007554 0.003480
0.09207 15.03207 1.63756 0.009854 -0.028429 0.021067
7.15029 4.42596 6.51972 -0.000846 0.004109 -0.002282
1.40020 4.39020 1.68898 -0.001401 0.003629 0.001014
2.00949 15.03360 1.15047 0.020775 -0.004072 -0.010349
0.26273 15.79800 7.92009 0.484151 -0.550057 0.291730
7.14888 4.39287 1.09707 -0.001198 0.003428 -0.001737
1.40555 4.43286 7.09384 -0.000199 0.000847 -0.000689
7.23529 15.74056 5.65945 -0.096314 -0.014596 -0.059544
3.93430 15.04129 1.64109 0.010409 -0.016068 0.037262
3.31891 4.41770 6.51695 0.000590 0.005460 -0.001444
5.23341 4.39379 1.68745 -0.001004 0.004672 0.001925
5.84186 15.04181 1.13727 0.006798 -0.000035 -0.010741
3.31679 4.39234 1.09694 -0.001468 0.004010 -0.000511
5.23556 4.43038 7.09482 -0.000830 0.002049 0.001162
3.43580 18.39738 6.98872 -0.089618 -0.611910 0.048104
3.47256 17.30917 6.95261 0.050993 0.234672 0.180964
6.13672 17.08961 7.81705 -0.107096 0.010800 -0.024066
2.77977 17.19223 4.24602 -0.027422 0.179258 -0.001605
4.27454 17.23446 9.52682 0.095941 -0.035842 -0.002952
0.95797 16.92721 5.99167 0.028448 -0.033190 -0.200141
3.40553 19.87853 7.04757 0.272621 0.152206 -0.378353
4.39138 19.36207 5.63647 -0.027938 0.635012 0.038313
-----------------------------------------------------------------------------------
total drift: 0.019828 0.001369 -0.007633
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.1001702656 eV
energy without entropy= -444.0603430685 energy(sigma->0) = -444.08689453
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.711
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 0.937 0.059 1.722
8 0.706 0.915 0.148 1.769
9 0.726 0.938 0.059 1.722
10 0.706 0.916 0.148 1.771
11 0.629 0.954 0.482 2.064
12 0.725 0.926 0.057 1.708
13 0.723 0.932 0.062 1.717
14 0.725 0.925 0.057 1.707
15 0.724 0.921 0.060 1.704
16 0.711 0.923 0.151 1.785
17 0.706 0.923 0.169 1.798
18 0.726 0.918 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.912 0.054 1.693
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.924 0.061 1.708
24 0.724 0.925 0.057 1.707
25 0.723 0.933 0.062 1.719
26 0.703 0.924 0.176 1.803
27 0.711 0.922 0.152 1.784
28 0.726 0.940 0.059 1.725
29 0.706 0.915 0.148 1.769
30 0.726 0.937 0.059 1.721
31 0.706 0.916 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.711 0.926 0.152 1.789
37 0.703 0.922 0.175 1.800
38 0.725 0.916 0.055 1.696
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.148 1.770
42 0.627 0.952 0.482 2.061
43 1.236 2.982 0.005 4.224
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.245 2.938 0.009 4.192
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.942 0.010 4.196
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 1.247 2.935 0.009 4.191
56 1.236 2.978 0.005 4.219
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 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 0.142 0.005 0.000 0.147
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.131 0.004 0.000 0.135
74 0.962 2.259 0.007 3.228
75 1.472 3.752 0.005 5.229
76 1.474 3.751 0.006 5.231
77 1.474 3.750 0.006 5.230
78 1.471 3.755 0.005 5.231
79 1.499 3.575 0.002 5.076
80 1.501 3.555 0.002 5.058
--------------------------------------------------
tot 61.81 110.38 5.02 177.21
total amount of memory used by VASP MPI-rank0 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. 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): 804.574
User time (sec): 802.698
System time (sec): 1.876
Elapsed time (sec): 804.662
Maximum memory used (kb): 1613484.
Average memory used (kb): N/A
Minor page faults: 187649
Major page faults: 0
Voluntary context switches: 8416