iterations/neb0_image06_iter13_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 10:54:38
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 0.849 0.308 0.063- 13 2.36 24 2.37 3 2.37 19 2.38
2 0.849 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 23 2.36 3 2.36
5 0.858 0.542 0.437- 51 1.67 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.306- 44 1.68 26 2.35 5 2.35 9 2.35
7 0.847 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.332 0.658 0.522- 76 1.60 78 1.62 43 1.66 74 1.74
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 15 2.36 1 2.36
14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.38
16 0.851 0.537 0.949- 55 1.69 17 2.33 7 2.35 37 2.36
17 0.100 0.539 0.826- 48 1.73 16 2.33 36 2.35 20 2.38
18 0.851 0.464 0.561- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.691- 18 2.37 38 2.37 17 2.38 15 2.38
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.37 3 2.38 39 2.38
23 0.350 0.385 0.444- 25 2.35 32 2.35 4 2.36 38 2.36
24 0.599 0.308 0.192- 25 2.36 22 2.37 1 2.37 31 2.39
25 0.600 0.384 0.318- 30 2.33 23 2.35 2 2.35 24 2.36
26 0.352 0.539 0.433- 43 1.67 6 2.35 27 2.36 38 2.38
27 0.607 0.540 0.311- 52 1.68 26 2.36 5 2.36 30 2.37
28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.601 0.460 0.198- 25 2.33 7 2.36 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.351 0.537 0.951- 47 1.69 28 2.35 17 2.35 37 2.35
37 0.599 0.540 0.823- 56 1.66 36 2.35 16 2.36 40 2.39
38 0.351 0.463 0.562- 23 2.36 40 2.37 20 2.37 26 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.37 18 2.38 35 2.38 37 2.39
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.660 0.744- 75 1.59 77 1.59 56 1.62 74 1.75
43 0.345 0.592 0.524- 11 1.66 26 1.67
44 0.113 0.590 0.210- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.046- 62 1.01 36 1.69
48 0.119 0.602 0.768- 63 0.94 17 1.73
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 0.861 0.593 0.533- 66 0.98 5 1.67
52 0.616 0.591 0.210- 67 1.02 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.178 0.216- 69 1.00 31 1.69
55 0.863 0.590 0.044- 70 1.02 16 1.69
56 0.592 0.596 0.742- 42 1.62 37 1.66
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.068 0.627 0.714- 48 0.94
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.949 0.621 0.529- 51 0.98
67 0.514 0.595 0.150- 52 1.02
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.02
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.441 0.750 0.650- 79 0.88
74 0.461 0.687 0.635- 11 1.74 42 1.75
75 0.799 0.678 0.720- 42 1.59
76 0.317 0.679 0.384- 11 1.60
77 0.546 0.681 0.877- 42 1.59
78 0.135 0.666 0.571- 11 1.62
79 0.434 0.785 0.662- 73 0.88
80 0.569 0.711 0.499-
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)
0.848928500 0.307550250 0.062915920
0.849483100 0.385253940 0.444428570
0.098814090 0.307338010 0.192483140
0.099016050 0.383398310 0.317718800
0.858341480 0.541795720 0.436770970
0.102808010 0.537474290 0.306295630
0.847461250 0.458876230 0.066352780
0.845270020 0.229658140 0.441994820
0.099289380 0.458460380 0.192096630
0.095116480 0.228908370 0.314024480
0.331970540 0.657719950 0.522262780
0.849325240 0.307977760 0.564951220
0.849277690 0.384211850 0.939000660
0.099072530 0.308866740 0.694075540
0.100097900 0.387257570 0.812725950
0.850902500 0.537139370 0.949076010
0.100333430 0.539118120 0.826194930
0.850915190 0.464152650 0.561382250
0.845304240 0.228886860 0.942466120
0.100197980 0.465347430 0.690778950
0.095414310 0.229963020 0.815072290
0.348932330 0.307558000 0.063030480
0.349644460 0.384724770 0.443622620
0.598984300 0.307705640 0.192412860
0.599946020 0.383823180 0.317855000
0.351668950 0.538891070 0.432755120
0.606622040 0.540286880 0.311220020
0.352521360 0.458676710 0.068000490
0.345098170 0.229355590 0.441832230
0.601082280 0.460294500 0.197573650
0.595228040 0.229208470 0.314116710
0.348604570 0.307647390 0.564884510
0.350428590 0.384290230 0.939498890
0.598916810 0.308277330 0.693229380
0.599761420 0.386321230 0.812223740
0.351457020 0.536863110 0.951025550
0.599471690 0.540280580 0.823009880
0.350741170 0.463092100 0.562280310
0.345358920 0.228897110 0.942618560
0.600884220 0.464631520 0.690932070
0.595267770 0.229636920 0.814960560
0.603897290 0.659801760 0.744432150
0.344902330 0.592308010 0.523750950
0.112605030 0.589677000 0.210414790
0.334259270 0.177946230 0.540752880
0.084009690 0.177194190 0.215966270
0.363026500 0.589294880 0.046487490
0.118570080 0.602476360 0.768430630
0.334192510 0.177349320 0.041088590
0.084392890 0.179262990 0.714228800
0.860646280 0.593212550 0.532741990
0.615668480 0.590686290 0.210054630
0.834077210 0.178336760 0.541145780
0.584388070 0.177551760 0.215877620
0.862505350 0.589884050 0.043802100
0.592476090 0.595871280 0.742156590
0.834283320 0.177353810 0.040973540
0.584173990 0.178791890 0.714526820
0.012543660 0.593845350 0.150012630
0.933302830 0.175071270 0.601336000
0.183027880 0.173677930 0.155837000
0.262527870 0.593753890 0.106485480
0.068492690 0.626927810 0.713782970
0.933249670 0.173833020 0.101164080
0.183863390 0.175595220 0.654367040
0.948906560 0.621321840 0.528584180
0.514038950 0.594558410 0.150385920
0.433316690 0.174616320 0.601022460
0.683363460 0.173991610 0.155713540
0.762941810 0.593815730 0.105026070
0.433247010 0.173880310 0.101204410
0.683530910 0.175360980 0.654477270
0.441253120 0.750321720 0.649545760
0.461186680 0.686578910 0.635283140
0.799268910 0.678292690 0.720270680
0.317103360 0.679447130 0.384218090
0.546149550 0.680918930 0.876897070
0.134744940 0.666371060 0.571436830
0.434465210 0.784539710 0.661671050
0.569483070 0.710898010 0.498546990
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)
0.84892850 0.30755025 0.06291592
0.84948310 0.38525394 0.44442857
0.09881409 0.30733801 0.19248314
0.09901605 0.38339831 0.31771880
0.85834148 0.54179572 0.43677097
0.10280801 0.53747429 0.30629563
0.84746125 0.45887623 0.06635278
0.84527002 0.22965814 0.44199482
0.09928938 0.45846038 0.19209663
0.09511648 0.22890837 0.31402448
0.33197054 0.65771995 0.52226278
0.84932524 0.30797776 0.56495122
0.84927769 0.38421185 0.93900066
0.09907253 0.30886674 0.69407554
0.10009790 0.38725757 0.81272595
0.85090250 0.53713937 0.94907601
0.10033343 0.53911812 0.82619493
0.85091519 0.46415265 0.56138225
0.84530424 0.22888686 0.94246612
0.10019798 0.46534743 0.69077895
0.09541431 0.22996302 0.81507229
0.34893233 0.30755800 0.06303048
0.34964446 0.38472477 0.44362262
0.59898430 0.30770564 0.19241286
0.59994602 0.38382318 0.31785500
0.35166895 0.53889107 0.43275512
0.60662204 0.54028688 0.31122002
0.35252136 0.45867671 0.06800049
0.34509817 0.22935559 0.44183223
0.60108228 0.46029450 0.19757365
0.59522804 0.22920847 0.31411671
0.34860457 0.30764739 0.56488451
0.35042859 0.38429023 0.93949889
0.59891681 0.30827733 0.69322938
0.59976142 0.38632123 0.81222374
0.35145702 0.53686311 0.95102555
0.59947169 0.54028058 0.82300988
0.35074117 0.46309210 0.56228031
0.34535892 0.22889711 0.94261856
0.60088422 0.46463152 0.69093207
0.59526777 0.22963692 0.81496056
0.60389729 0.65980176 0.74443215
0.34490233 0.59230801 0.52375095
0.11260503 0.58967700 0.21041479
0.33425927 0.17794623 0.54075288
0.08400969 0.17719419 0.21596627
0.36302650 0.58929488 0.04648749
0.11857008 0.60247636 0.76843063
0.33419251 0.17734932 0.04108859
0.08439289 0.17926299 0.71422880
0.86064628 0.59321255 0.53274199
0.61566848 0.59068629 0.21005463
0.83407721 0.17833676 0.54114578
0.58438807 0.17755176 0.21587762
0.86250535 0.58988405 0.04380210
0.59247609 0.59587128 0.74215659
0.83428332 0.17735381 0.04097354
0.58417399 0.17879189 0.71452682
0.01254366 0.59384535 0.15001263
0.93330283 0.17507127 0.60133600
0.18302788 0.17367793 0.15583700
0.26252787 0.59375389 0.10648548
0.06849269 0.62692781 0.71378297
0.93324967 0.17383302 0.10116408
0.18386339 0.17559522 0.65436704
0.94890656 0.62132184 0.52858418
0.51403895 0.59455841 0.15038592
0.43331669 0.17461632 0.60102246
0.68336346 0.17399161 0.15571354
0.76294181 0.59381573 0.10502607
0.43324701 0.17388031 0.10120441
0.68353091 0.17536098 0.65447727
0.44125312 0.75032172 0.64954576
0.46118668 0.68657891 0.63528314
0.79926891 0.67829269 0.72027068
0.31710336 0.67944713 0.38421809
0.54614955 0.68091893 0.87689707
0.13474494 0.66637106 0.57143683
0.43446521 0.78453971 0.66167105
0.56948307 0.71089801 0.49854699
position of ions in cartesian coordinates (Angst):
6.50542399 7.78907914 0.68183618
6.50967394 9.75701834 4.81638796
0.75722225 7.78370391 2.08598983
0.75876989 9.71002228 3.44320124
6.57755660 13.72162676 4.73340056
0.78782806 13.61218136 3.31940538
6.49418030 11.62159118 0.71908233
6.47738869 5.81636799 4.79001278
0.76086445 11.61105928 2.08180112
0.72888710 5.79737916 3.40316494
2.54392345 16.65754700 5.65989754
6.50846425 7.79990635 6.12252326
6.50809987 9.73062616 10.17619429
0.75920270 7.82242083 7.52187709
0.76706022 9.80776267 8.80772243
6.52055095 13.60369911 10.28538348
0.76886511 13.65381333 8.95368927
6.52064819 11.75522284 6.08384540
6.47765092 5.79683439 10.21375038
0.76782714 11.78548208 7.48615108
0.73116940 5.82408944 8.83315033
2.67390334 7.78927542 0.68307770
2.67936046 9.74361647 4.80765367
4.59007659 7.79301458 2.08522819
4.59744635 9.72078262 3.44467728
2.69487433 13.64806302 4.68987975
4.64860535 13.68341358 3.37277227
2.70140643 11.61653809 0.73693899
2.64452179 5.80870554 4.78825075
4.60615362 11.65751057 2.14115701
4.56129199 5.80497955 3.40416446
2.67139168 7.79153933 6.12180030
2.68536933 9.73261122 10.18159374
4.58955941 7.80749332 7.51270703
4.59603174 9.78404874 8.80227985
2.69325029 13.59670250 10.30651115
4.59381151 13.68325403 8.91917205
2.68776466 11.72836314 6.09357791
2.64651994 5.79709399 10.21540242
4.60463587 11.76735080 7.48781048
4.56159645 5.81583056 8.83193948
4.62772532 16.71027133 8.06760476
2.64302105 15.00091112 5.67602522
0.86290361 14.93427764 2.28031979
2.56146221 4.50670181 5.86027956
0.64377466 4.48765549 2.34048262
2.78190837 14.92459999 0.50379702
0.90861438 15.25843679 8.32768253
2.56095062 4.49158435 0.44528773
0.64671116 4.54005034 7.74028321
6.59521851 15.02381968 5.77346346
4.71792913 14.95983912 2.27641664
6.39161707 4.51659245 5.86453752
4.47822422 4.49671138 2.33952190
6.60946475 14.93952143 0.47469475
4.54020353 15.09115521 8.04294393
6.39319651 4.49169806 0.44404091
4.47658370 4.52811916 7.74351293
0.09612332 15.03984610 1.62572587
7.15199292 4.43389000 6.51683458
1.40256095 4.39860199 1.68884609
2.01177732 15.03752977 1.15401083
0.52486633 15.87769910 7.73545163
7.15158555 4.40252983 1.09634144
1.40896354 4.44715966 7.09154575
7.27156586 15.73572118 5.72840419
3.93913188 15.05790520 1.62977132
3.32054913 4.42236784 6.51343666
5.23668253 4.40654631 1.68750812
5.84649938 15.03909594 1.13819483
3.32001516 4.40372751 1.09677850
5.23796572 4.44122725 7.09274034
3.38136678 19.00279795 7.03929628
3.53411965 17.38843479 6.88472856
6.12487758 17.17857633 7.80576063
2.42999476 17.20781390 4.16387134
4.18519862 17.24508900 9.50316154
1.03256395 16.87664674 6.19280950
3.32935035 19.86940960 7.17070120
4.36400571 18.00434518 5.40288335
--------------------------------------------------------------------------------------------------------
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 810230. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9215. 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 2362
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2095559E+04 (-0.1161123E+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 = 23391.93036313
-Hartree energ DENC = -37568.48825541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.11144060
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02090269
eigenvalues EBANDS = -538.10284436
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2095.55895954 eV
energy without entropy = 2095.53805685 energy(sigma->0) = 2095.55199197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2232814E+04 (-0.2142841E+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 = 23391.93036313
-Hartree energ DENC = -37568.48825541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.11144060
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00421855
eigenvalues EBANDS = -2770.90039008
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.25527033 eV
energy without entropy = -137.25948888 energy(sigma->0) = -137.25667651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.3253431E+03 (-0.3205075E+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 = 23391.93036313
-Hartree energ DENC = -37568.48825541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.11144060
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03090078
eigenvalues EBANDS = -3096.20832540
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.59832498 eV
energy without entropy = -462.56742420 energy(sigma->0) = -462.58802472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1285386E+02 (-0.1281239E+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 = 23391.93036313
-Hartree energ DENC = -37568.48825541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.11144060
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03062681
eigenvalues EBANDS = -3109.06246346
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.45218906 eV
energy without entropy = -475.42156225 energy(sigma->0) = -475.44198013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.4428742E+00 (-0.4426242E+00)
number of electron 325.9999888 magnetization
augmentation part 12.2812704 magnetization
Broyden mixing:
rms(total) = 0.42898E+01 rms(broyden)= 0.42864E+01
rms(prec ) = 0.44913E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.93036313
-Hartree energ DENC = -37568.48825541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.11144060
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03080114
eigenvalues EBANDS = -3109.50516332
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.89506325 eV
energy without entropy = -475.86426211 energy(sigma->0) = -475.88479620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2678590E+02 (-0.1519430E+02)
number of electron 325.9999878 magnetization
augmentation part 8.9212215 magnetization
Broyden mixing:
rms(total) = 0.30938E+01 rms(broyden)= 0.30909E+01
rms(prec ) = 0.32754E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7496
0.7496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.93036313
-Hartree energ DENC = -37977.46613327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.78792784
PAW double counting = 19863.69667246 -19194.96477218
entropy T*S EENTRO = 0.02661447
eigenvalues EBANDS = -2694.00171154
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.10916488 eV
energy without entropy = -449.13577935 energy(sigma->0) = -449.11803637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.1417479E+01 (-0.9360652E+01)
number of electron 325.9999916 magnetization
augmentation part 9.4068900 magnetization
Broyden mixing:
rms(total) = 0.17543E+01 rms(broyden)= 0.17516E+01
rms(prec ) = 0.18843E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8767
1.2182 0.5353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.93036313
-Hartree energ DENC = -38000.00169922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.15814016
PAW double counting = 25210.58063895 -24541.04812331
entropy T*S EENTRO = -0.01423736
eigenvalues EBANDS = -2672.17864233
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.69168577 eV
energy without entropy = -447.67744841 energy(sigma->0) = -447.68693998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.2288612E+01 (-0.1274479E+01)
number of electron 325.9999911 magnetization
augmentation part 9.0854400 magnetization
Broyden mixing:
rms(total) = 0.99873E+00 rms(broyden)= 0.99442E+00
rms(prec ) = 0.10349E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9741
1.4252 1.0331 0.4641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.93036313
-Hartree energ DENC = -38044.10901752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.26332927
PAW double counting = 30135.56903646 -29466.39651963
entropy T*S EENTRO = 0.00353783
eigenvalues EBANDS = -2629.54567753
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40307378 eV
energy without entropy = -445.40661161 energy(sigma->0) = -445.40425306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.5377498E+00 (-0.5736560E+00)
number of electron 325.9999905 magnetization
augmentation part 9.0132893 magnetization
Broyden mixing:
rms(total) = 0.70978E+00 rms(broyden)= 0.70846E+00
rms(prec ) = 0.74504E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9757
1.5581 0.5182 0.9132 0.9132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.93036313
-Hartree energ DENC = -38062.61463159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.52844059
PAW double counting = 33062.91923221 -32393.89628292
entropy T*S EENTRO = 0.00330347
eigenvalues EBANDS = -2612.61762303
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.86532393 eV
energy without entropy = -444.86862741 energy(sigma->0) = -444.86642509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.4582644E+00 (-0.1443068E+00)
number of electron 325.9999908 magnetization
augmentation part 9.2180581 magnetization
Broyden mixing:
rms(total) = 0.30506E+00 rms(broyden)= 0.30352E+00
rms(prec ) = 0.32741E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0707
2.0399 1.1307 1.1307 0.5263 0.5263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.93036313
-Hartree energ DENC = -38072.30520230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.43120954
PAW double counting = 33765.69989229 -33096.27127405
entropy T*S EENTRO = -0.01981094
eigenvalues EBANDS = -2603.75411140
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40705953 eV
energy without entropy = -444.38724859 energy(sigma->0) = -444.40045588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1684125E+00 (-0.2663434E+00)
number of electron 325.9999913 magnetization
augmentation part 9.4459057 magnetization
Broyden mixing:
rms(total) = 0.66441E+00 rms(broyden)= 0.66102E+00
rms(prec ) = 0.74477E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9771
2.1729 0.8925 0.8925 0.7327 0.7327 0.4393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.93036313
-Hartree energ DENC = -38089.28552133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95206707
PAW double counting = 34527.82028652 -33858.36335110
entropy T*S EENTRO = -0.06045797
eigenvalues EBANDS = -2588.45073256
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.57547204 eV
energy without entropy = -444.51501407 energy(sigma->0) = -444.55531938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.2408999E+00 (-0.2732149E+00)
number of electron 325.9999909 magnetization
augmentation part 9.1657742 magnetization
Broyden mixing:
rms(total) = 0.16947E+00 rms(broyden)= 0.16046E+00
rms(prec ) = 0.17636E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0108
2.3570 1.4238 0.9264 0.9264 0.5707 0.5707 0.3009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.93036313
-Hartree energ DENC = -38089.36120868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25368788
PAW double counting = 34738.42268985 -34069.07093779
entropy T*S EENTRO = -0.02052419
eigenvalues EBANDS = -2588.37051655
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33457215 eV
energy without entropy = -444.31404795 energy(sigma->0) = -444.32773075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3696727E-01 (-0.1206762E-01)
number of electron 325.9999908 magnetization
augmentation part 9.1578479 magnetization
Broyden mixing:
rms(total) = 0.10705E+00 rms(broyden)= 0.10673E+00
rms(prec ) = 0.11709E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0958
2.3360 2.3360 0.9565 0.9565 0.6339 0.6183 0.6183 0.3104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.93036313
-Hartree energ DENC = -38094.29581165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66915261
PAW double counting = 34840.02179807 -34170.62253750
entropy T*S EENTRO = -0.02694637
eigenvalues EBANDS = -2583.92943191
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37153942 eV
energy without entropy = -444.34459305 energy(sigma->0) = -444.36255730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.8494480E-02 (-0.1432394E-02)
number of electron 325.9999908 magnetization
augmentation part 9.1521708 magnetization
Broyden mixing:
rms(total) = 0.13534E+00 rms(broyden)= 0.13524E+00
rms(prec ) = 0.15178E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1424
2.5181 2.5181 0.9902 0.9902 1.0780 0.7054 0.5853 0.5853 0.3108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.93036313
-Hartree energ DENC = -38095.37558710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74974229
PAW double counting = 34669.63993718 -34000.17441173
entropy T*S EENTRO = -0.02114850
eigenvalues EBANDS = -2583.01080338
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38003390 eV
energy without entropy = -444.35888540 energy(sigma->0) = -444.37298440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.1452509E-01 (-0.1178745E-01)
number of electron 325.9999909 magnetization
augmentation part 9.2090548 magnetization
Broyden mixing:
rms(total) = 0.34385E-01 rms(broyden)= 0.32252E-01
rms(prec ) = 0.37172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1216
2.5787 2.5787 1.2883 0.9906 0.9906 0.6959 0.6959 0.5432 0.5432 0.3105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.93036313
-Hartree energ DENC = -38096.71595697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77960805
PAW double counting = 34561.92137504 -33892.41472494
entropy T*S EENTRO = -0.02119094
eigenvalues EBANDS = -2581.72685638
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36550881 eV
energy without entropy = -444.34431787 energy(sigma->0) = -444.35844516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3881216E-02 (-0.8254112E-03)
number of electron 325.9999909 magnetization
augmentation part 9.2121387 magnetization
Broyden mixing:
rms(total) = 0.29182E-01 rms(broyden)= 0.29119E-01
rms(prec ) = 0.32604E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1377
2.7880 2.3751 1.1660 1.1660 1.1019 0.9267 0.9267 0.5625 0.5625 0.6291
0.3105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.93036313
-Hartree energ DENC = -38096.89153092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80336873
PAW double counting = 34548.37320400 -33878.87063144
entropy T*S EENTRO = -0.02105337
eigenvalues EBANDS = -2581.57498437
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36939003 eV
energy without entropy = -444.34833665 energy(sigma->0) = -444.36237224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.5417580E-03 (-0.4657049E-03)
number of electron 325.9999909 magnetization
augmentation part 9.2019669 magnetization
Broyden mixing:
rms(total) = 0.56317E-02 rms(broyden)= 0.54038E-02
rms(prec ) = 0.75911E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1547
2.8952 2.2321 1.5488 1.1907 1.1907 1.0919 0.8270 0.8270 0.3105 0.5577
0.5577 0.6275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.93036313
-Hartree energ DENC = -38097.04205904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83111352
PAW double counting = 34570.29268287 -33900.80716272
entropy T*S EENTRO = -0.02275029
eigenvalues EBANDS = -2581.43399346
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36993178 eV
energy without entropy = -444.34718149 energy(sigma->0) = -444.36234835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1853718E-02 (-0.2247673E-03)
number of electron 325.9999909 magnetization
augmentation part 9.1959121 magnetization
Broyden mixing:
rms(total) = 0.16120E-01 rms(broyden)= 0.16048E-01
rms(prec ) = 0.18134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1549
2.9602 2.4042 1.7308 0.9764 0.9764 0.9790 0.9790 0.9628 0.9628 0.3105
0.5620 0.5620 0.6481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.93036313
-Hartree energ DENC = -38097.09545964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84427893
PAW double counting = 34579.11166061 -33909.62925173
entropy T*S EENTRO = -0.02388452
eigenvalues EBANDS = -2581.39136649
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37178550 eV
energy without entropy = -444.34790098 energy(sigma->0) = -444.36382400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.9193163E-03 (-0.1430412E-03)
number of electron 325.9999909 magnetization
augmentation part 9.2001622 magnetization
Broyden mixing:
rms(total) = 0.34440E-02 rms(broyden)= 0.33438E-02
rms(prec ) = 0.47914E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2446
3.3938 2.4585 2.0003 1.2936 1.2936 1.2451 0.9091 0.9091 0.9289 0.9289
0.3105 0.5613 0.5613 0.6304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.93036313
-Hartree energ DENC = -38097.15458070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84355167
PAW double counting = 34564.53059280 -33895.04829993
entropy T*S EENTRO = -0.02277018
eigenvalues EBANDS = -2581.33343582
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37270482 eV
energy without entropy = -444.34993464 energy(sigma->0) = -444.36511476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2116966E-02 (-0.9051656E-04)
number of electron 325.9999909 magnetization
augmentation part 9.2033893 magnetization
Broyden mixing:
rms(total) = 0.87364E-02 rms(broyden)= 0.87003E-02
rms(prec ) = 0.98860E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2534
3.3228 2.7484 2.1346 1.3603 1.3603 1.0865 1.0865 0.9544 0.9544 0.8641
0.8641 0.3105 0.5609 0.5609 0.6320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.93036313
-Hartree energ DENC = -38097.04605632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84094179
PAW double counting = 34553.81463194 -33884.32885221
entropy T*S EENTRO = -0.02214368
eigenvalues EBANDS = -2581.44558063
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37482178 eV
energy without entropy = -444.35267810 energy(sigma->0) = -444.36744056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.7262620E-03 (-0.2734605E-04)
number of electron 325.9999909 magnetization
augmentation part 9.2025006 magnetization
Broyden mixing:
rms(total) = 0.45267E-02 rms(broyden)= 0.45204E-02
rms(prec ) = 0.50996E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2733
3.5728 2.6969 2.3962 1.6606 1.1896 1.1896 1.0090 1.0090 0.9386 0.9386
0.8529 0.8529 0.3105 0.5609 0.5609 0.6334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.93036313
-Hartree energ DENC = -38096.89597984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83747190
PAW double counting = 34557.28960782 -33887.80305451
entropy T*S EENTRO = -0.02264159
eigenvalues EBANDS = -2581.59318917
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37554805 eV
energy without entropy = -444.35290645 energy(sigma->0) = -444.36800085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.4359183E-03 (-0.4066219E-04)
number of electron 325.9999909 magnetization
augmentation part 9.2003423 magnetization
Broyden mixing:
rms(total) = 0.37385E-02 rms(broyden)= 0.36938E-02
rms(prec ) = 0.41336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2389
3.3833 2.7092 2.4880 1.6016 1.2520 1.2520 0.9750 0.9750 0.3105 0.9017
0.9017 0.9312 0.8141 0.8141 0.5613 0.5613 0.6296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.93036313
-Hartree energ DENC = -38096.86374847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84256618
PAW double counting = 34564.40325036 -33894.91857713
entropy T*S EENTRO = -0.02317322
eigenvalues EBANDS = -2581.62853902
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37598397 eV
energy without entropy = -444.35281074 energy(sigma->0) = -444.36825956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.9825526E-04 (-0.4825739E-05)
number of electron 325.9999909 magnetization
augmentation part 9.2007157 magnetization
Broyden mixing:
rms(total) = 0.18367E-02 rms(broyden)= 0.18358E-02
rms(prec ) = 0.21255E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3618
5.0167 2.8075 2.3301 1.8787 1.2714 1.2714 1.0884 1.0884 1.0978 1.0978
0.9102 0.9102 0.9132 0.3105 0.7669 0.5610 0.5610 0.6312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.93036313
-Hartree energ DENC = -38096.85726522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84282722
PAW double counting = 34565.42817623 -33895.94329015
entropy T*S EENTRO = -0.02299689
eigenvalues EBANDS = -2581.63577074
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37608222 eV
energy without entropy = -444.35308533 energy(sigma->0) = -444.36841659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.4936118E-03 (-0.1084929E-04)
number of electron 325.9999909 magnetization
augmentation part 9.2015146 magnetization
Broyden mixing:
rms(total) = 0.13002E-02 rms(broyden)= 0.12884E-02
rms(prec ) = 0.15000E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4194
6.2556 2.7240 2.2215 2.2215 1.5035 1.1257 1.1257 1.0735 1.0735 1.1343
0.9068 0.9068 0.3105 0.9727 0.9727 0.5611 0.5611 0.6279 0.6909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.93036313
-Hartree energ DENC = -38096.71334739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84078351
PAW double counting = 34563.43421261 -33893.94761517
entropy T*S EENTRO = -0.02279742
eigenvalues EBANDS = -2581.78004931
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37657583 eV
energy without entropy = -444.35377841 energy(sigma->0) = -444.36897669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.8220791E-04 (-0.2476323E-05)
number of electron 325.9999909 magnetization
augmentation part 9.2016262 magnetization
Broyden mixing:
rms(total) = 0.16538E-02 rms(broyden)= 0.16526E-02
rms(prec ) = 0.18738E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4392
6.7650 2.7479 2.5214 2.0396 2.0396 1.1165 1.1165 1.0537 1.0537 1.0550
0.9509 0.9509 0.9039 0.9039 0.3105 0.8556 0.5611 0.5611 0.6265 0.6500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.93036313
-Hartree energ DENC = -38096.66439599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84081568
PAW double counting = 34563.06581209 -33893.57944939
entropy T*S EENTRO = -0.02278191
eigenvalues EBANDS = -2581.82889585
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37665804 eV
energy without entropy = -444.35387613 energy(sigma->0) = -444.36906407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.2715187E-04 (-0.7605670E-06)
number of electron 325.9999909 magnetization
augmentation part 9.2013258 magnetization
Broyden mixing:
rms(total) = 0.87453E-03 rms(broyden)= 0.87246E-03
rms(prec ) = 0.99276E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4595
6.9791 2.7203 2.7203 2.0514 2.0514 1.2818 1.2818 1.1328 1.1328 1.0226
1.0226 0.3105 0.9005 0.9005 0.8989 0.8989 0.9018 0.5611 0.5611 0.6280
0.6916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.93036313
-Hartree energ DENC = -38096.63968309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84157964
PAW double counting = 34563.96999307 -33894.48397004
entropy T*S EENTRO = -0.02287218
eigenvalues EBANDS = -2581.85396993
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37668519 eV
energy without entropy = -444.35381301 energy(sigma->0) = -444.36906113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.2164813E-04 (-0.8478789E-06)
number of electron 325.9999909 magnetization
augmentation part 9.2010027 magnetization
Broyden mixing:
rms(total) = 0.28066E-03 rms(broyden)= 0.27348E-03
rms(prec ) = 0.30860E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4793
7.2552 2.7742 2.7742 2.4339 1.5789 1.5789 1.4432 1.0870 1.0870 1.0793
1.0793 0.3105 1.0825 0.9087 0.9087 0.9466 0.9466 0.5611 0.5611 0.8401
0.6280 0.6798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.93036313
-Hartree energ DENC = -38096.61193754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84199715
PAW double counting = 34564.43433085 -33894.94836198
entropy T*S EENTRO = -0.02295950
eigenvalues EBANDS = -2581.88201315
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37670684 eV
energy without entropy = -444.35374734 energy(sigma->0) = -444.36905367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1518798E-04 (-0.3452376E-06)
number of electron 325.9999909 magnetization
augmentation part 9.2011108 magnetization
Broyden mixing:
rms(total) = 0.24841E-03 rms(broyden)= 0.24819E-03
rms(prec ) = 0.27936E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4878
7.6312 3.1822 2.5330 2.5330 1.5274 1.5274 1.1251 1.1251 1.2701 1.2701
1.2638 1.0683 1.0683 0.3105 0.9063 0.9063 0.8504 0.8504 0.5611 0.5611
0.8283 0.6281 0.6920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.93036313
-Hartree energ DENC = -38096.56454085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84062828
PAW double counting = 34563.76562758 -33894.27921539
entropy T*S EENTRO = -0.02296774
eigenvalues EBANDS = -2581.92849124
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37672203 eV
energy without entropy = -444.35375429 energy(sigma->0) = -444.36906611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1008368E-04 (-0.2133508E-06)
number of electron 325.9999909 magnetization
augmentation part 9.2010493 magnetization
Broyden mixing:
rms(total) = 0.30011E-03 rms(broyden)= 0.29852E-03
rms(prec ) = 0.32779E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5050
7.7251 3.4629 2.7343 2.3760 1.7016 1.7016 1.2342 1.2342 1.3107 1.3107
0.9913 0.9913 0.3105 1.0509 1.0509 0.9167 0.9167 0.9273 0.9273 0.5611
0.5611 0.8109 0.6281 0.6852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.93036313
-Hartree energ DENC = -38096.53593024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84039111
PAW double counting = 34563.51843308 -33894.03210195
entropy T*S EENTRO = -0.02300122
eigenvalues EBANDS = -2581.95676022
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37673211 eV
energy without entropy = -444.35373089 energy(sigma->0) = -444.36906504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.6588034E-05 (-0.8719809E-07)
number of electron 325.9999909 magnetization
augmentation part 9.2010493 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23391.93036313
-Hartree energ DENC = -38096.51702897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84044856
PAW double counting = 34563.45626369 -33893.97002329
entropy T*S EENTRO = -0.02298698
eigenvalues EBANDS = -2581.97564903
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37673870 eV
energy without entropy = -444.35375172 energy(sigma->0) = -444.36907637
--------------------------------------------------------------------------------------------------------
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 -89.5884 2 -89.6253 3 -89.5871 4 -89.6033 5 -89.7920
6 -89.7526 7 -89.4523 8 -89.9376 9 -89.4653 10 -89.9301
11 -91.0841 12 -89.5616 13 -89.6094 14 -89.5781 15 -89.6746
16 -89.7109 17 -89.8147 18 -89.5877 19 -89.9231 20 -89.6194
21 -89.9346 22 -89.5871 23 -89.6401 24 -89.5919 25 -89.5924
26 -89.9011 27 -89.7926 28 -89.4435 29 -89.9398 30 -89.4667
31 -89.9340 32 -89.5645 33 -89.6140 34 -89.5692 35 -89.6557
36 -89.7048 37 -89.9344 38 -89.6235 39 -89.9232 40 -89.6386
41 -89.9346 42 -90.9252 43 -76.5758 44 -76.5956 45 -76.7301
46 -76.7319 47 -76.4891 48 -75.8655 49 -76.7327 50 -76.7339
51 -76.3520 52 -76.5897 53 -76.7258 54 -76.7326 55 -76.5270
56 -76.7435 57 -76.7334 58 -76.7267 59 -39.7496 60 -40.0393
61 -40.0694 62 -39.6534 63 -40.4727 64 -40.0669 65 -40.0421
66 -40.2568 67 -39.6790 68 -40.0478 69 -40.0671 70 -39.6715
71 -40.0694 72 -40.0360 73 -40.1388 74 -69.8455 75 -81.1119
76 -80.8170 77 -80.9375 78 -81.3816 79 -78.6440 80 -79.9531
E-fermi : -0.5260 XC(G=0): -5.5273 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6903 2.00000
2 -25.4707 2.00000
3 -24.9488 2.00000
4 -24.9073 2.00000
5 -23.5900 2.00000
6 -23.1039 2.00000
7 -21.4682 2.00000
8 -21.4250 2.00000
9 -21.3534 2.00000
10 -20.9378 2.00000
11 -20.9363 2.00000
12 -20.9347 2.00000
13 -20.9298 2.00000
14 -20.8093 2.00000
15 -20.7965 2.00000
16 -20.7094 2.00000
17 -20.5918 2.00000
18 -20.5235 2.00000
19 -20.4972 2.00000
20 -20.4364 2.00000
21 -20.1840 2.00000
22 -20.0414 2.00000
23 -16.0623 2.00000
24 -12.1250 2.00000
25 -11.4634 2.00000
26 -11.1458 2.00000
27 -11.0475 2.00000
28 -10.7971 2.00000
29 -10.7263 2.00000
30 -10.4987 2.00000
31 -10.4612 2.00000
32 -10.2809 2.00000
33 -10.2565 2.00000
34 -10.1076 2.00000
35 -10.0907 2.00000
36 -10.0006 2.00000
37 -9.9900 2.00000
38 -9.8706 2.00000
39 -9.8190 2.00000
40 -9.7989 2.00000
41 -9.5750 2.00000
42 -9.4861 2.00000
43 -9.4065 2.00000
44 -9.3692 2.00000
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50 -8.7589 2.00000
51 -8.6772 2.00000
52 -8.5205 2.00000
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55 -8.1907 2.00000
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62 -7.4560 2.00000
63 -7.4240 2.00000
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66 -7.2869 2.00000
67 -7.2608 2.00000
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69 -6.9081 2.00000
70 -6.8247 2.00000
71 -6.7603 2.00000
72 -6.6952 2.00000
73 -6.6216 2.00000
74 -6.6166 2.00000
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78 -6.3215 2.00000
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81 -6.0304 2.00000
82 -5.9986 2.00000
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85 -5.7688 2.00000
86 -5.6588 2.00000
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91 -5.4082 2.00000
92 -5.3299 2.00000
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95 -5.1588 2.00000
96 -5.0407 2.00000
97 -4.9423 2.00000
98 -4.9250 2.00000
99 -4.8327 2.00000
100 -4.7658 2.00000
101 -4.7570 2.00000
102 -4.7515 2.00000
103 -4.6437 2.00000
104 -4.5894 2.00000
105 -4.5065 2.00000
106 -4.4680 2.00000
107 -4.4535 2.00000
108 -4.4380 2.00000
109 -4.4302 2.00000
110 -4.3708 2.00000
111 -4.3480 2.00000
112 -4.2558 2.00000
113 -4.2363 2.00000
114 -4.2214 2.00000
115 -4.1808 2.00000
116 -4.1563 2.00000
117 -4.1126 2.00000
118 -4.0712 2.00000
119 -3.9421 2.00000
120 -3.9217 2.00000
121 -3.8664 2.00000
122 -3.8513 2.00000
123 -3.7394 2.00000
124 -3.6349 2.00000
125 -3.5554 2.00000
126 -3.5003 2.00000
127 -3.4829 2.00000
128 -3.4522 2.00000
129 -3.4255 2.00000
130 -3.3814 2.00000
131 -3.2882 2.00000
132 -3.2631 2.00000
133 -3.2157 2.00000
134 -3.1926 2.00000
135 -3.1012 2.00000
136 -2.9521 2.00000
137 -2.9130 2.00000
138 -2.8553 2.00000
139 -2.8206 2.00000
140 -2.4174 2.00000
141 -2.4108 2.00000
142 -2.3947 2.00000
143 -2.2797 2.00000
144 -2.2119 2.00000
145 -2.1008 2.00000
146 -2.0937 2.00000
147 -2.0861 2.00000
148 -2.0589 2.00000
149 -2.0099 2.00000
150 -1.9969 2.00000
151 -1.9810 2.00000
152 -1.9251 2.00000
153 -1.8734 2.00000
154 -1.8464 2.00000
155 -1.7255 2.00000
156 -1.7030 2.00000
157 -1.6129 2.00000
158 -1.5331 2.00000
159 -1.4259 2.00000
160 -1.2078 2.00002
161 -1.0185 2.00273
162 -0.7525 2.06796
163 -0.4521 0.41933
164 -0.4314 0.29019
165 0.5383 -0.00000
166 0.8652 -0.00000
167 0.8698 -0.00000
168 0.9319 -0.00000
169 0.9398 -0.00000
170 0.9413 -0.00000
171 1.1028 -0.00000
172 1.1331 -0.00000
173 1.1763 -0.00000
174 1.2247 -0.00000
175 1.2796 -0.00000
176 1.4291 -0.00000
177 1.4632 -0.00000
178 1.6088 -0.00000
179 1.7448 -0.00000
180 1.8101 -0.00000
181 1.9084 -0.00000
182 1.9280 -0.00000
183 2.2958 -0.00000
184 2.3023 -0.00000
185 2.3803 -0.00000
186 2.4412 -0.00000
187 2.4688 -0.00000
188 2.5029 -0.00000
189 2.6204 -0.00000
190 2.6533 -0.00000
191 2.6985 -0.00000
192 2.7112 -0.00000
193 2.7397 -0.00000
194 2.7559 -0.00000
195 2.7833 -0.00000
196 3.0393 -0.00000
197 3.0493 -0.00000
198 3.1141 -0.00000
199 3.2138 -0.00000
200 3.3505 -0.00000
201 3.3946 -0.00000
202 3.4189 -0.00000
203 3.4316 -0.00000
204 3.4452 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.6885 2.00000
2 -25.4713 2.00000
3 -24.9490 2.00000
4 -24.9059 2.00000
5 -23.5888 2.00000
6 -23.1035 2.00000
7 -21.3113 2.00000
8 -21.3091 2.00000
9 -21.2781 2.00000
10 -21.2762 2.00000
11 -21.1878 2.00000
12 -21.1670 2.00000
13 -20.8079 2.00000
14 -20.6180 2.00000
15 -20.6157 2.00000
16 -20.5925 2.00000
17 -20.5783 2.00000
18 -20.5754 2.00000
19 -20.5240 2.00000
20 -20.3558 2.00000
21 -20.3271 2.00000
22 -20.0443 2.00000
23 -16.0613 2.00000
24 -11.5982 2.00000
25 -11.5915 2.00000
26 -10.9938 2.00000
27 -10.9829 2.00000
28 -10.8390 2.00000
29 -10.7173 2.00000
30 -10.5919 2.00000
31 -10.5884 2.00000
32 -10.5747 2.00000
33 -10.4425 2.00000
34 -10.3466 2.00000
35 -10.3186 2.00000
36 -10.1749 2.00000
37 -10.0733 2.00000
38 -10.0535 2.00000
39 -10.0372 2.00000
40 -9.7119 2.00000
41 -9.5484 2.00000
42 -9.4881 2.00000
43 -9.3750 2.00000
44 -9.3349 2.00000
45 -9.2450 2.00000
46 -9.1770 2.00000
47 -9.1481 2.00000
48 -9.1461 2.00000
49 -9.0925 2.00000
50 -8.7415 2.00000
51 -8.4876 2.00000
52 -8.4387 2.00000
53 -8.2178 2.00000
54 -8.2099 2.00000
55 -8.1903 2.00000
56 -8.1011 2.00000
57 -8.0693 2.00000
58 -7.8274 2.00000
59 -7.6834 2.00000
60 -7.6371 2.00000
61 -7.3545 2.00000
62 -7.3158 2.00000
63 -7.2916 2.00000
64 -7.2883 2.00000
65 -7.2447 2.00000
66 -7.1899 2.00000
67 -7.1764 2.00000
68 -7.1516 2.00000
69 -7.0328 2.00000
70 -6.6557 2.00000
71 -6.5771 2.00000
72 -6.4972 2.00000
73 -6.4323 2.00000
74 -6.4068 2.00000
75 -6.2088 2.00000
76 -6.1678 2.00000
77 -6.0959 2.00000
78 -5.9655 2.00000
79 -5.9459 2.00000
80 -5.8811 2.00000
81 -5.8501 2.00000
82 -5.7465 2.00000
83 -5.7223 2.00000
84 -5.6653 2.00000
85 -5.6482 2.00000
86 -5.5411 2.00000
87 -5.4505 2.00000
88 -5.3799 2.00000
89 -5.3277 2.00000
90 -5.2825 2.00000
91 -5.2381 2.00000
92 -5.2133 2.00000
93 -5.2075 2.00000
94 -5.1753 2.00000
95 -5.1270 2.00000
96 -5.1199 2.00000
97 -5.0338 2.00000
98 -4.9965 2.00000
99 -4.9316 2.00000
100 -4.9081 2.00000
101 -4.8372 2.00000
102 -4.7802 2.00000
103 -4.7575 2.00000
104 -4.7203 2.00000
105 -4.7030 2.00000
106 -4.6421 2.00000
107 -4.6230 2.00000
108 -4.5229 2.00000
109 -4.4163 2.00000
110 -4.4097 2.00000
111 -4.3720 2.00000
112 -4.3182 2.00000
113 -4.2655 2.00000
114 -4.2553 2.00000
115 -4.2327 2.00000
116 -4.1893 2.00000
117 -4.1326 2.00000
118 -4.0642 2.00000
119 -4.0392 2.00000
120 -3.9683 2.00000
121 -3.9527 2.00000
122 -3.8128 2.00000
123 -3.7854 2.00000
124 -3.7293 2.00000
125 -3.7113 2.00000
126 -3.6637 2.00000
127 -3.5930 2.00000
128 -3.5458 2.00000
129 -3.5055 2.00000
130 -3.4571 2.00000
131 -3.4318 2.00000
132 -3.3569 2.00000
133 -3.2112 2.00000
134 -3.1474 2.00000
135 -3.1357 2.00000
136 -3.0857 2.00000
137 -3.0356 2.00000
138 -2.9916 2.00000
139 -2.8723 2.00000
140 -2.8637 2.00000
141 -2.8473 2.00000
142 -2.8276 2.00000
143 -2.8181 2.00000
144 -2.7718 2.00000
145 -2.6898 2.00000
146 -2.6391 2.00000
147 -2.4693 2.00000
148 -2.4028 2.00000
149 -2.3038 2.00000
150 -2.0909 2.00000
151 -2.0822 2.00000
152 -1.9943 2.00000
153 -1.9747 2.00000
154 -1.9566 2.00000
155 -1.9297 2.00000
156 -1.8004 2.00000
157 -1.7885 2.00000
158 -1.7008 2.00000
159 -1.6732 2.00000
160 -1.6444 2.00000
161 -1.6206 2.00000
162 -1.4819 2.00000
163 -1.4706 2.00000
164 -0.4468 0.38455
165 0.6060 -0.00000
166 0.6141 -0.00000
167 1.0752 -0.00000
168 1.0782 -0.00000
169 1.7563 -0.00000
170 1.7908 -0.00000
171 1.8266 -0.00000
172 1.8429 -0.00000
173 1.8665 -0.00000
174 1.8841 -0.00000
175 2.0243 -0.00000
176 2.0286 -0.00000
177 2.2094 -0.00000
178 2.2333 -0.00000
179 2.3997 -0.00000
180 2.4134 -0.00000
181 2.4806 -0.00000
182 2.5004 -0.00000
183 2.5984 -0.00000
184 2.6080 -0.00000
185 2.6095 -0.00000
186 2.6272 -0.00000
187 2.6377 -0.00000
188 2.6402 -0.00000
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190 2.8360 -0.00000
191 2.8692 -0.00000
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198 3.6579 -0.00000
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200 3.7208 -0.00000
201 3.7372 -0.00000
202 3.7590 -0.00000
203 3.8168 -0.00000
204 3.8609 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.6898 2.00000
2 -25.4702 2.00000
3 -24.9485 2.00000
4 -24.9068 2.00000
5 -23.5894 2.00000
6 -23.1034 2.00000
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105 -4.5800 2.00000
106 -4.5462 2.00000
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128 -3.3140 2.00000
129 -3.2300 2.00000
130 -3.1929 2.00000
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136 -2.8774 2.00000
137 -2.8650 2.00000
138 -2.8204 2.00000
139 -2.7334 2.00000
140 -2.7085 2.00000
141 -2.6093 2.00000
142 -2.5557 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29442.68095-35013.43368 28962.61746 161.56353 -55.74098 0.24206
Hartree 33890.97950-28718.31992 32923.81205 87.48668 -30.97915 17.34573
E(xc) -1328.49001 -1329.34549 -1327.36038 0.30476 -0.14641 -0.08855
Local -67601.21391 59473.12155-66105.98072 -246.28568 74.94485 -27.52616
n-local 897.25569 901.83182 909.49921 1.07480 -1.28825 0.71869
augment -22.64068 -20.36513 -24.66798 -0.56083 1.16038 1.87742
Kinetic 4576.24773 4544.54152 4495.60872 -5.60502 13.80138 6.59130
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.6240671 -17.4126875 -21.9149894 -2.0217443 1.7518230 -0.8395006
in kB -0.4753876 -13.2642400 -16.6939008 -1.5400783 1.3344638 -0.6394956
external PRESSURE = -10.1445095 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.401E+02 -.861E+02 0.308E+02 -.451E+02 0.870E+02 -.352E+02 0.502E+01 -.944E+00 0.442E+01 0.400E-04 0.350E-04 0.103E-03
-.412E+02 0.110E+03 -.310E+02 0.465E+02 -.110E+03 0.356E+02 -.528E+01 0.808E+00 -.467E+01 0.676E-04 0.153E-03 0.310E-04
-.417E+02 0.110E+03 0.312E+02 0.470E+02 -.111E+03 -.359E+02 -.530E+01 0.859E+00 0.470E+01 0.704E-04 0.315E-04 -.578E-04
0.406E+02 -.844E+02 -.283E+02 -.455E+02 0.853E+02 0.326E+02 0.501E+01 -.995E+00 -.435E+01 0.629E-05 0.682E-04 0.889E-04
0.340E+02 -.119E+03 0.190E+02 -.388E+02 0.126E+03 -.259E+02 0.360E+01 -.640E+01 0.578E+01 0.267E-04 0.194E-03 -.179E-03
-.416E+02 0.110E+03 -.309E+02 0.469E+02 -.111E+03 0.356E+02 -.529E+01 0.859E+00 -.470E+01 0.472E-04 0.355E-04 0.520E-04
-.412E+02 0.109E+03 0.302E+02 0.465E+02 -.110E+03 -.349E+02 -.528E+01 0.878E+00 0.464E+01 0.682E-04 0.152E-03 -.403E-04
-.327E+02 -.116E+03 0.238E+02 0.378E+02 0.122E+03 -.241E+02 -.534E+01 -.591E+01 0.174E+00 0.504E-04 0.191E-03 0.811E-05
0.363E+02 -.825E+02 0.288E+02 -.412E+02 0.833E+02 -.330E+02 0.500E+01 -.883E+00 0.429E+01 -.189E-05 0.704E-04 0.702E-04
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.357E+02 -.528E+01 0.822E+00 -.469E+01 0.701E-04 0.148E-03 0.378E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.866E+00 0.470E+01 0.671E-04 0.302E-04 -.581E-04
0.339E+02 -.838E+02 -.328E+02 -.387E+02 0.847E+02 0.372E+02 0.491E+01 -.895E+00 -.439E+01 -.131E-03 0.646E-04 0.165E-03
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.850E+00 -.470E+01 0.369E-04 0.323E-04 0.426E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.835E+00 0.465E+01 0.855E-05 0.153E-03 0.827E-06
0.537E+01 -.423E+02 -.334E+00 -.455E+01 0.266E+02 -.199E+01 -.632E+00 0.107E+02 0.165E+01 0.116E-03 -.273E-03 -.163E-03
0.415E+02 -.497E+03 -.862E+02 -.493E+02 0.509E+03 0.934E+02 0.796E+01 -.125E+02 -.793E+01 0.860E-03 0.713E-03 -.121E-02
-.213E+03 -.783E+03 -.793E+02 0.257E+03 0.798E+03 0.713E+02 -.447E+02 -.156E+02 0.803E+01 -.172E-02 0.426E-03 -.123E-02
0.630E+02 -.775E+03 0.362E+03 -.658E+02 0.793E+03 -.407E+03 0.260E+01 -.185E+02 0.450E+02 0.130E-02 0.610E-03 0.196E-02
0.525E+02 -.793E+03 -.332E+03 -.663E+02 0.810E+03 0.376E+03 0.139E+02 -.172E+02 -.437E+02 -.459E-03 0.314E-03 -.211E-02
0.195E+03 -.749E+03 0.210E+01 -.232E+03 0.759E+03 0.114E+02 0.369E+02 -.106E+02 -.134E+02 0.150E-02 0.636E-03 0.105E-03
0.440E+02 -.888E+03 -.743E+02 -.476E+02 0.949E+03 0.832E+02 0.315E+01 -.555E+02 -.797E+01 0.523E-03 -.177E-02 -.971E-03
-.212E+03 -.834E+03 0.270E+03 0.223E+03 0.845E+03 -.282E+03 -.110E+02 -.115E+02 0.127E+02 -.196E-02 -.106E-02 0.347E-02
-----------------------------------------------------------------------------------------------
-.964E+02 0.430E+02 0.407E+02 0.000E+00 -.909E-12 -.171E-12 0.965E+02 -.430E+02 -.406E+02 0.979E-03 0.109E-01 -.647E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50542 7.78908 0.68184 0.002689 0.002368 -0.014445
6.50967 9.75702 4.81639 0.005681 -0.012069 0.004511
0.75722 7.78370 2.08599 0.002391 -0.006306 0.013709
0.75877 9.71002 3.44320 -0.007108 0.000719 -0.010482
6.57756 13.72163 4.73340 -0.039102 0.144415 0.171147
0.78783 13.61218 3.31941 0.011153 -0.025241 -0.013280
6.49418 11.62159 0.71908 -0.001054 -0.018716 0.007982
6.47739 5.81637 4.79001 0.004083 0.002421 0.016719
0.76086 11.61106 2.08180 -0.006175 0.012279 -0.019706
0.72889 5.79738 3.40316 0.001340 0.002731 -0.018633
2.54392 16.65755 5.65990 0.271528 -0.492047 0.071832
6.50846 7.79991 6.12252 0.001725 -0.006943 -0.014223
6.50810 9.73063 10.17619 0.003394 0.016647 0.021506
0.75920 7.82242 7.52188 0.000494 -0.010720 0.010784
0.76706 9.80776 8.80772 -0.008764 -0.039951 0.003148
6.52055 13.60370 10.28538 -0.139315 0.054286 0.076248
0.76887 13.65381 8.95369 0.103153 2.266519 -0.910614
6.52065 11.75522 6.08385 -0.011015 0.003894 0.004513
6.47765 5.79683 10.21375 0.002724 0.004661 0.012485
0.76783 11.78548 7.48615 -0.015153 -0.096863 -0.031186
0.73117 5.82409 8.83315 0.002453 0.002867 -0.016772
2.67390 7.78928 0.68308 0.002466 -0.002660 -0.012137
2.67936 9.74362 4.80765 -0.010793 0.007946 0.012989
4.59008 7.79301 2.08523 0.002972 0.000485 0.022044
4.59745 9.72078 3.44468 0.006328 -0.020006 0.015454
2.69487 13.64806 4.68988 0.080127 0.344857 0.155381
4.64861 13.68341 3.37277 -0.002579 -0.060707 -0.078704
2.70141 11.61654 0.73694 -0.003895 0.013928 -0.001276
2.64452 5.80871 4.78825 0.000872 0.009263 0.021041
4.60615 11.65751 2.14116 0.020957 -0.050167 -0.078516
4.56129 5.80498 3.40416 0.002034 0.008547 -0.021650
2.67139 7.79154 6.12180 0.004052 -0.001684 -0.024510
2.68537 9.73261 10.18159 -0.006187 0.012354 0.027053
4.58956 7.80749 7.51271 0.001029 0.001323 0.021634
4.59603 9.78405 8.80228 0.001943 0.006817 -0.024458
2.69325 13.59670 10.30651 0.011396 0.069758 0.047555
4.59381 13.68325 8.91917 -0.048988 -0.109693 0.069156
2.68776 11.72836 6.09358 0.000413 0.056832 0.020107
2.64652 5.79709 10.21540 0.002693 0.003810 0.012772
4.60464 11.76735 7.48781 0.011776 0.014810 0.050794
4.56160 5.81583 8.83194 0.002769 0.001486 -0.018835
4.62773 16.71027 8.06760 -0.161262 0.087651 -0.350143
2.64302 15.00091 5.67603 0.303840 0.589440 -0.435595
0.86290 14.93428 2.28032 -0.069644 0.040270 -0.032674
2.56146 4.50670 5.86028 0.002566 -0.000902 -0.007449
0.64377 4.48766 2.34048 -0.000806 -0.006257 0.005299
2.78191 14.92460 0.50380 -0.027079 -0.063942 -0.000681
0.90861 15.25844 8.32768 1.265266 -2.995340 2.249314
2.56095 4.49158 0.44529 -0.002132 -0.009003 -0.006744
0.64671 4.54005 7.74028 -0.001911 -0.008137 0.004788
6.59522 15.02382 5.77346 0.021519 -0.065187 -0.154689
4.71793 14.95984 2.27642 -0.122408 0.035878 0.046884
6.39162 4.51659 5.86454 0.001215 -0.004697 -0.008308
4.47822 4.49671 2.33952 0.000394 -0.002062 0.006754
6.60946 14.93952 0.47469 -0.053920 -0.039905 0.028170
4.54020 15.09116 8.04294 0.081027 -0.016148 0.117916
6.39320 4.49170 0.44404 -0.001017 -0.007221 -0.006848
4.47658 4.52812 7.74351 0.000456 -0.011278 0.005565
0.09612 15.03985 1.62573 0.043419 -0.035415 0.031778
7.15199 4.43389 6.51683 0.001718 0.009725 -0.001783
1.40256 4.39860 1.68885 0.001696 0.008329 -0.000283
2.01178 15.03753 1.15401 0.063586 -0.024371 -0.080489
0.52487 15.87770 7.73545 -1.134137 0.750370 -1.111498
7.15159 4.40253 1.09634 0.002664 0.006109 -0.000904
1.40896 4.44716 7.09155 0.002485 0.007145 -0.001608
7.27157 15.73572 5.72840 -0.190454 -0.166831 -0.142360
3.93913 15.05791 1.62977 0.065180 -0.059100 0.088538
3.32055 4.42237 6.51344 0.003974 0.010751 -0.002736
5.23668 4.40655 1.68751 0.001870 0.009280 0.000175
5.84650 15.03910 1.13819 0.069492 -0.017662 -0.082948
3.32002 4.40373 1.09678 0.001273 0.007902 0.001048
5.23797 4.44123 7.09274 0.002561 0.005513 -0.000828
3.38137 19.00280 7.03930 0.183252 -4.969662 -0.673954
3.53412 17.38843 6.88473 0.170225 -0.563911 -0.806055
6.12488 17.17858 7.80576 -0.054328 0.075597 0.014458
2.42999 17.20781 4.16387 -0.119581 -0.333465 0.164256
4.18520 17.24509 9.50316 0.051432 -0.024272 -0.157793
1.03256 16.87665 6.19281 -0.523917 0.356741 0.031249
3.32935 19.86941 7.17070 -0.401241 5.902676 0.950573
4.36401 18.00435 5.40288 0.258220 -0.590855 0.738470
-----------------------------------------------------------------------------------
total drift: 0.061071 0.017430 0.094437
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3767386999 eV
energy without entropy= -444.3537517169 energy(sigma->0) = -444.36907637
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.926 0.057 1.706
2 0.723 0.928 0.061 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.704 0.920 0.160 1.783
6 0.708 0.933 0.153 1.794
7 0.725 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.725 0.940 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.618 0.914 0.457 1.989
12 0.725 0.927 0.057 1.709
13 0.723 0.930 0.062 1.715
14 0.725 0.924 0.057 1.706
15 0.723 0.920 0.060 1.703
16 0.710 0.930 0.151 1.790
17 0.703 0.885 0.142 1.730
18 0.725 0.922 0.056 1.703
19 0.706 0.918 0.149 1.772
20 0.725 0.921 0.056 1.702
21 0.706 0.915 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.928 0.061 1.712
24 0.724 0.925 0.057 1.706
25 0.723 0.934 0.063 1.719
26 0.706 0.913 0.156 1.775
27 0.709 0.921 0.151 1.781
28 0.725 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 1.770
32 0.725 0.928 0.057 1.710
33 0.723 0.929 0.062 1.714
34 0.725 0.926 0.057 1.708
35 0.723 0.923 0.060 1.707
36 0.709 0.927 0.151 1.787
37 0.704 0.913 0.161 1.778
38 0.724 0.924 0.057 1.705
39 0.706 0.918 0.149 1.772
40 0.724 0.919 0.056 1.698
41 0.706 0.916 0.148 1.770
42 0.624 0.949 0.485 2.058
43 1.240 2.948 0.005 4.193
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 2.933 0.009 4.189
48 1.231 2.959 0.008 4.198
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.188
51 1.244 2.938 0.010 4.191
52 1.246 2.934 0.009 4.189
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.931 0.009 4.187
56 1.238 2.970 0.005 4.213
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 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.157 0.007 0.001 0.165
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.135 0.006 0.000 0.141
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.167 0.011 0.001 0.179
74 1.021 2.016 0.009 3.046
75 1.474 3.751 0.006 5.231
76 1.476 3.745 0.006 5.227
77 1.476 3.744 0.006 5.226
78 1.471 3.765 0.005 5.241
79 1.470 3.800 0.010 5.280
80 1.499 3.596 0.003 5.097
--------------------------------------------------
tot 61.85 110.32 4.95 177.12
total amount of memory used by VASP MPI-rank0 810230. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9215. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 830.568
User time (sec): 828.756
System time (sec): 1.812
Elapsed time (sec): 830.629
Maximum memory used (kb): 1583372.
Average memory used (kb): N/A
Minor page faults: 174984
Major page faults: 0
Voluntary context switches: 8809