iterations/neb0_image08_iter27_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 14:13:08
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 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.099 0.308 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.384 0.318- 9 2.34 3 2.35 2 2.35 23 2.36
5 0.859 0.542 0.439- 51 1.64 6 2.37 18 2.38 27 2.38
6 0.103 0.538 0.306- 44 1.68 9 2.35 5 2.37 26 2.38
7 0.847 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.350 0.661 0.518- 76 1.62 43 1.65 80 1.73 74 1.73 78 1.77
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.100 0.309 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.537 0.951- 55 1.68 7 2.35 17 2.38 37 2.38
17 0.102 0.542 0.822- 48 1.62 16 2.38 36 2.39 20 2.40
18 0.851 0.464 0.560- 2 2.36 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.37 1 2.38
20 0.101 0.466 0.691- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 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 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 25 2.35 32 2.35 4 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.353 0.542 0.436- 43 1.62 27 2.37 6 2.38 38 2.40
27 0.607 0.541 0.311- 52 1.68 30 2.37 26 2.37 5 2.38
28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.37 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.461 0.198- 25 2.34 7 2.36 27 2.37 28 2.37
31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.353 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.39
37 0.600 0.541 0.821- 56 1.64 36 2.38 40 2.38 16 2.38
38 0.351 0.464 0.561- 23 2.37 20 2.38 40 2.38 26 2.40
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.37 37 2.38 38 2.38 18 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39
42 0.595 0.662 0.745- 75 1.60 77 1.60 56 1.66 74 1.69
43 0.352 0.596 0.517- 26 1.62 11 1.65
44 0.113 0.589 0.209- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.114 0.604 0.779- 63 0.97 17 1.62
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.00 21 1.69
51 0.868 0.592 0.537- 66 0.99 5 1.64
52 0.615 0.591 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.68
56 0.597 0.596 0.744- 37 1.64 42 1.66
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.00 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.092 0.625 0.707- 48 0.97
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.00
66 0.950 0.622 0.530- 51 0.99
67 0.515 0.595 0.151- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.00
73 0.441 0.752 0.651- 79 0.93
74 0.443 0.688 0.649- 42 1.69 11 1.73
75 0.792 0.679 0.720- 42 1.60
76 0.274 0.680 0.385- 11 1.62
77 0.546 0.680 0.881- 42 1.60
78 0.137 0.665 0.580- 11 1.77
79 0.435 0.788 0.660- 73 0.93
80 0.560 0.676 0.472- 11 1.73
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)
0.849324860 0.307805550 0.062569270
0.849878950 0.385264430 0.444406520
0.099239570 0.307523790 0.192595970
0.099243210 0.383551900 0.317563940
0.858968450 0.542395430 0.438601020
0.103450900 0.537738390 0.305641410
0.847492700 0.458965250 0.066382120
0.845650130 0.229862210 0.442223500
0.099339780 0.458675150 0.192414950
0.095410750 0.229108080 0.313688400
0.350407560 0.660968160 0.518028220
0.849837540 0.308098300 0.564949160
0.849455530 0.384510150 0.939110300
0.099526530 0.309274820 0.694543150
0.100288410 0.387728710 0.813054640
0.851518640 0.537240840 0.950576740
0.102306220 0.542475680 0.821971770
0.850932580 0.464358830 0.560203030
0.845662570 0.229128610 0.942594580
0.100658170 0.466032440 0.690767750
0.095801740 0.230270390 0.814878870
0.349330210 0.307814320 0.062697800
0.349885840 0.384905530 0.443445710
0.599398130 0.308016790 0.192570240
0.600482100 0.383957140 0.318075640
0.352901840 0.542075990 0.435816300
0.606829770 0.540762030 0.310898130
0.353366990 0.458916990 0.068382490
0.345329300 0.229552760 0.442057420
0.602110920 0.460602140 0.198294200
0.595572280 0.229553780 0.313893400
0.348910410 0.307818410 0.564708620
0.350885130 0.384676620 0.939790450
0.599258160 0.308558290 0.693569930
0.600106080 0.386636080 0.812154360
0.352581280 0.536999080 0.952649460
0.600429750 0.540534310 0.821161140
0.351215620 0.463943560 0.561020710
0.345792960 0.229134930 0.942737460
0.601357240 0.464788990 0.691300880
0.595649320 0.229867900 0.814649060
0.595235420 0.661631690 0.744759050
0.352461400 0.595931070 0.516914590
0.112795570 0.589471870 0.209182230
0.334622960 0.178051270 0.540493770
0.084308540 0.177357810 0.215934440
0.363552930 0.589298030 0.046551810
0.113956850 0.603653330 0.779074840
0.334553800 0.177601070 0.041081940
0.084715380 0.179663230 0.713977190
0.867550420 0.591791380 0.536597100
0.615222950 0.591248390 0.211187800
0.834389280 0.178457480 0.540908330
0.584771210 0.177878260 0.215909910
0.861488440 0.589931910 0.043740320
0.596543820 0.596225750 0.743624430
0.834606590 0.177598620 0.040934170
0.584493740 0.179025440 0.714385730
0.012929000 0.594076960 0.149679350
0.933519460 0.175228200 0.601122070
0.183301290 0.173835910 0.155829260
0.263332140 0.593936700 0.106475360
0.092338810 0.625449710 0.706779890
0.933577770 0.174005660 0.101059760
0.184221480 0.175885820 0.654236030
0.949855840 0.621646830 0.529721190
0.514897460 0.595002960 0.151414280
0.433618430 0.174697600 0.600740950
0.683695410 0.174279220 0.155757230
0.763337220 0.594227730 0.105064430
0.433558440 0.174129630 0.101198780
0.683811340 0.175543020 0.654379420
0.441125050 0.751909240 0.650951510
0.443119810 0.687506470 0.649470660
0.791891570 0.679448280 0.720406230
0.273861390 0.679505980 0.385149020
0.545865490 0.680086030 0.881101210
0.137408620 0.665020730 0.579799960
0.435483610 0.788462660 0.660454780
0.560235690 0.675639560 0.471563620
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)
0.84932486 0.30780555 0.06256927
0.84987895 0.38526443 0.44440652
0.09923957 0.30752379 0.19259597
0.09924321 0.38355190 0.31756394
0.85896845 0.54239543 0.43860102
0.10345090 0.53773839 0.30564141
0.84749270 0.45896525 0.06638212
0.84565013 0.22986221 0.44222350
0.09933978 0.45867515 0.19241495
0.09541075 0.22910808 0.31368840
0.35040756 0.66096816 0.51802822
0.84983754 0.30809830 0.56494916
0.84945553 0.38451015 0.93911030
0.09952653 0.30927482 0.69454315
0.10028841 0.38772871 0.81305464
0.85151864 0.53724084 0.95057674
0.10230622 0.54247568 0.82197177
0.85093258 0.46435883 0.56020303
0.84566257 0.22912861 0.94259458
0.10065817 0.46603244 0.69076775
0.09580174 0.23027039 0.81487887
0.34933021 0.30781432 0.06269780
0.34988584 0.38490553 0.44344571
0.59939813 0.30801679 0.19257024
0.60048210 0.38395714 0.31807564
0.35290184 0.54207599 0.43581630
0.60682977 0.54076203 0.31089813
0.35336699 0.45891699 0.06838249
0.34532930 0.22955276 0.44205742
0.60211092 0.46060214 0.19829420
0.59557228 0.22955378 0.31389340
0.34891041 0.30781841 0.56470862
0.35088513 0.38467662 0.93979045
0.59925816 0.30855829 0.69356993
0.60010608 0.38663608 0.81215436
0.35258128 0.53699908 0.95264946
0.60042975 0.54053431 0.82116114
0.35121562 0.46394356 0.56102071
0.34579296 0.22913493 0.94273746
0.60135724 0.46478899 0.69130088
0.59564932 0.22986790 0.81464906
0.59523542 0.66163169 0.74475905
0.35246140 0.59593107 0.51691459
0.11279557 0.58947187 0.20918223
0.33462296 0.17805127 0.54049377
0.08430854 0.17735781 0.21593444
0.36355293 0.58929803 0.04655181
0.11395685 0.60365333 0.77907484
0.33455380 0.17760107 0.04108194
0.08471538 0.17966323 0.71397719
0.86755042 0.59179138 0.53659710
0.61522295 0.59124839 0.21118780
0.83438928 0.17845748 0.54090833
0.58477121 0.17787826 0.21590991
0.86148844 0.58993191 0.04374032
0.59654382 0.59622575 0.74362443
0.83460659 0.17759862 0.04093417
0.58449374 0.17902544 0.71438573
0.01292900 0.59407696 0.14967935
0.93351946 0.17522820 0.60112207
0.18330129 0.17383591 0.15582926
0.26333214 0.59393670 0.10647536
0.09233881 0.62544971 0.70677989
0.93357777 0.17400566 0.10105976
0.18422148 0.17588582 0.65423603
0.94985584 0.62164683 0.52972119
0.51489746 0.59500296 0.15141428
0.43361843 0.17469760 0.60074095
0.68369541 0.17427922 0.15575723
0.76333722 0.59422773 0.10506443
0.43355844 0.17412963 0.10119878
0.68381134 0.17554302 0.65437942
0.44112505 0.75190924 0.65095151
0.44311981 0.68750647 0.64947066
0.79189157 0.67944828 0.72040623
0.27386139 0.67950598 0.38514902
0.54586549 0.68008603 0.88110121
0.13740862 0.66502073 0.57979996
0.43548361 0.78846266 0.66045478
0.56023569 0.67563956 0.47156362
position of ions in cartesian coordinates (Angst):
6.50846133 7.79554492 0.67807945
6.51270738 9.75728401 4.81614900
0.76048275 7.78840901 2.08721260
0.76051064 9.71391213 3.44152298
6.58236113 13.73681514 4.75323329
0.79275459 13.61887001 3.31231543
6.49442131 11.62384571 0.71940029
6.48030151 5.82153630 4.79249105
0.76125067 11.61649858 2.08525084
0.73114212 5.80243706 3.39952275
2.68520817 16.73981181 5.61400651
6.51239005 7.80295917 6.12250093
6.50946267 9.73818096 10.17738249
0.76268175 7.83275595 7.52694470
0.76852011 9.81969486 8.81128453
6.52527249 13.60626896 10.30164728
0.78398279 13.73884757 8.90792178
6.52078145 11.76044460 6.07106589
6.48039684 5.80295700 10.21514254
0.77135362 11.80283078 7.48602971
0.73413831 5.83187395 8.83105418
2.67695233 7.79576703 0.67947236
2.68121018 9.74819443 4.80573646
4.59324781 7.80089483 2.08693376
4.60155438 9.72417532 3.44706841
2.70432209 13.72872494 4.72305456
4.65019721 13.69544732 3.36928387
2.70788658 11.62262347 0.74107882
2.64629296 5.81369911 4.79069120
4.61403619 11.66530192 2.14896580
4.56392994 5.81372494 3.40174439
2.67373536 7.79587062 6.11989414
2.68886784 9.74239701 10.18475345
4.59217521 7.81460896 7.51639766
4.59867290 9.79202269 8.80152796
2.70186561 13.60014610 10.32410989
4.60115322 13.68968004 8.89913678
2.69140042 11.74992739 6.07992730
2.64984603 5.80311706 10.21669097
4.60826067 11.77133892 7.49180737
4.56452030 5.82168041 8.82856367
4.56134855 16.75661651 8.07114746
2.70094695 15.09266947 5.60193781
0.86436373 14.92908247 2.26696221
2.56424920 4.50936207 5.85747151
0.64606477 4.49179937 2.34013767
2.78594246 14.92467977 0.50449407
0.87326274 15.28824497 8.44303660
2.56371922 4.49796022 0.44521567
0.64918243 4.55018690 7.73755644
6.64812562 14.98782685 5.81524229
4.71451499 14.97407497 2.28869710
6.39400849 4.51964983 5.86196421
4.48116026 4.50498039 2.33987183
6.60167206 14.94073354 0.47402522
4.57137495 15.10013259 8.05885129
6.39567376 4.49789817 0.44361424
4.47903398 4.53403410 7.74198390
0.09907622 15.04571190 1.62211403
7.15365297 4.43786444 6.51451616
1.40465612 4.40260302 1.68876221
2.01794052 15.04215965 1.15390116
0.70760153 15.84026445 7.65955743
7.15409981 4.40690215 1.09521089
1.41170762 4.45451945 7.09012596
7.27884029 15.74395195 5.74072626
3.94571073 15.06916397 1.64091592
3.32286139 4.42442636 6.51038587
5.23922630 4.41383038 1.68798160
5.84952945 15.04953034 1.13861054
3.32240168 4.41004184 1.09671749
5.24011468 4.44583763 7.09167991
3.38038537 19.04300379 7.05453076
3.39567142 17.41192636 7.03848240
6.06834429 17.20784303 7.80722962
2.09862722 17.20930435 4.17396007
4.18302184 17.22399481 9.54872290
1.05297600 16.84244801 6.28344291
3.33715445 19.96876302 7.15752017
4.29314212 17.11138262 5.11045756
--------------------------------------------------------------------------------------------------------
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 810222. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9207. 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 2360
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) : 0.2105218E+04 (-0.1160633E+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 = 23900.72440064
-Hartree energ DENC = -38071.45527302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.35182672
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00354139
eigenvalues EBANDS = -534.49425587
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2105.21759276 eV
energy without entropy = 2105.21405137 energy(sigma->0) = 2105.21641229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2246146E+04 (-0.2156656E+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 = 23900.72440064
-Hartree energ DENC = -38071.45527302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.35182672
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01195608
eigenvalues EBANDS = -2780.64843702
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.92817371 eV
energy without entropy = -140.94012979 energy(sigma->0) = -140.93215907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3256474E+03 (-0.3223436E+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 = 23900.72440064
-Hartree energ DENC = -38071.45527302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.35182672
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02229086
eigenvalues EBANDS = -3106.26154565
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.57552927 eV
energy without entropy = -466.55323841 energy(sigma->0) = -466.56809898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1227859E+02 (-0.1222757E+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 = 23900.72440064
-Hartree energ DENC = -38071.45527302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.35182672
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02452377
eigenvalues EBANDS = -3118.53789916
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.85411570 eV
energy without entropy = -478.82959192 energy(sigma->0) = -478.84594111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.4655878E+00 (-0.4653461E+00)
number of electron 325.9999902 magnetization
augmentation part 12.2452577 magnetization
Broyden mixing:
rms(total) = 0.42887E+01 rms(broyden)= 0.42853E+01
rms(prec ) = 0.44768E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23900.72440064
-Hartree energ DENC = -38071.45527302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.35182672
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02459046
eigenvalues EBANDS = -3119.00342025
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.31970348 eV
energy without entropy = -479.29511302 energy(sigma->0) = -479.31150666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.3167645E+02 (-0.1449215E+02)
number of electron 325.9999897 magnetization
augmentation part 9.4506246 magnetization
Broyden mixing:
rms(total) = 0.27079E+01 rms(broyden)= 0.27059E+01
rms(prec ) = 0.27632E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9089
0.9089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23900.72440064
-Hartree energ DENC = -38479.35164226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.75454494
PAW double counting = 19917.55395395 -19248.65774210
entropy T*S EENTRO = 0.02271851
eigenvalues EBANDS = -2699.57136289
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.64325501 eV
energy without entropy = -447.66597351 energy(sigma->0) = -447.65082784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.5179957E-01 (-0.3876596E+01)
number of electron 325.9999906 magnetization
augmentation part 9.1466218 magnetization
Broyden mixing:
rms(total) = 0.13479E+01 rms(broyden)= 0.13460E+01
rms(prec ) = 0.14160E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0038
1.2046 0.8030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23900.72440064
-Hartree energ DENC = -38530.14760016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.75930182
PAW double counting = 26930.62804161 -26261.72537549
entropy T*S EENTRO = -0.01248798
eigenvalues EBANDS = -2652.80320922
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.69505457 eV
energy without entropy = -447.68256659 energy(sigma->0) = -447.69089191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2504
total energy-change (2. order) : 0.5139083E+00 (-0.7793811E+00)
number of electron 325.9999897 magnetization
augmentation part 9.0259852 magnetization
Broyden mixing:
rms(total) = 0.99221E+00 rms(broyden)= 0.98945E+00
rms(prec ) = 0.10672E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0221
1.2828 1.2828 0.5008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23900.72440064
-Hartree energ DENC = -38539.62041842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.43753411
PAW double counting = 30923.34893323 -30254.12987203
entropy T*S EENTRO = 0.01462761
eigenvalues EBANDS = -2645.83822557
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.18114622 eV
energy without entropy = -447.19577383 energy(sigma->0) = -447.18602209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1403053E+01 (-0.7011892E+00)
number of electron 325.9999908 magnetization
augmentation part 9.4437152 magnetization
Broyden mixing:
rms(total) = 0.54762E+00 rms(broyden)= 0.54290E+00
rms(prec ) = 0.63131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1463
2.2345 0.9665 0.9665 0.4178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23900.72440064
-Hartree energ DENC = -38554.37470304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.69151898
PAW double counting = 32949.68442736 -32280.25924487
entropy T*S EENTRO = -0.00217343
eigenvalues EBANDS = -2631.12419261
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77809277 eV
energy without entropy = -445.77591934 energy(sigma->0) = -445.77736829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.6375619E+00 (-0.6279226E+00)
number of electron 325.9999894 magnetization
augmentation part 9.0957468 magnetization
Broyden mixing:
rms(total) = 0.64146E+00 rms(broyden)= 0.63694E+00
rms(prec ) = 0.72471E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0786
2.2685 1.0490 1.0490 0.6832 0.3433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23900.72440064
-Hartree energ DENC = -38585.53609851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80114508
PAW double counting = 35094.95053785 -34425.77054790
entropy T*S EENTRO = 0.00516130
eigenvalues EBANDS = -2603.47212735
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.41565468 eV
energy without entropy = -446.42081598 energy(sigma->0) = -446.41737512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.7930217E+00 (-0.7167918E-01)
number of electron 325.9999898 magnetization
augmentation part 9.1247722 magnetization
Broyden mixing:
rms(total) = 0.32062E+00 rms(broyden)= 0.32054E+00
rms(prec ) = 0.36561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1024
2.2798 1.3006 1.0257 0.8192 0.8192 0.3700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23900.72440064
-Hartree energ DENC = -38590.14440250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01636334
PAW double counting = 35070.32555519 -34401.04744932
entropy T*S EENTRO = -0.02677710
eigenvalues EBANDS = -2598.35219740
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62263293 eV
energy without entropy = -445.59585583 energy(sigma->0) = -445.61370723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.3242271E-01 (-0.1757766E+00)
number of electron 325.9999906 magnetization
augmentation part 9.3519139 magnetization
Broyden mixing:
rms(total) = 0.40926E+00 rms(broyden)= 0.40518E+00
rms(prec ) = 0.46278E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9779
2.3058 1.3115 0.9126 0.7043 0.7043 0.4868 0.4197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23900.72440064
-Hartree energ DENC = -38589.08908058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92982215
PAW double counting = 34876.39484585 -34206.94568403
entropy T*S EENTRO = -0.04677168
eigenvalues EBANDS = -2599.50446222
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65505564 eV
energy without entropy = -445.60828396 energy(sigma->0) = -445.63946508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.7345000E-01 (-0.7557434E-01)
number of electron 325.9999900 magnetization
augmentation part 9.2228633 magnetization
Broyden mixing:
rms(total) = 0.97685E-01 rms(broyden)= 0.93667E-01
rms(prec ) = 0.10193E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9291
2.2828 1.3636 1.0144 0.7821 0.7821 0.3825 0.4129 0.4129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23900.72440064
-Hartree energ DENC = -38589.96187561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07107579
PAW double counting = 34914.43912606 -34245.04098234
entropy T*S EENTRO = -0.06539127
eigenvalues EBANDS = -2598.62983312
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58160564 eV
energy without entropy = -445.51621438 energy(sigma->0) = -445.55980856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1753901E-01 (-0.8389188E-02)
number of electron 325.9999903 magnetization
augmentation part 9.2809046 magnetization
Broyden mixing:
rms(total) = 0.15241E+00 rms(broyden)= 0.15195E+00
rms(prec ) = 0.17239E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1468
2.5869 2.5869 0.9892 0.9892 0.8422 0.8422 0.7093 0.3874 0.3874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23900.72440064
-Hartree energ DENC = -38590.32704995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05191948
PAW double counting = 34862.18292789 -34192.76850007
entropy T*S EENTRO = -0.07816832
eigenvalues EBANDS = -2598.26654853
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59914465 eV
energy without entropy = -445.52097633 energy(sigma->0) = -445.57308854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1184158E-01 (-0.2427949E-02)
number of electron 325.9999904 magnetization
augmentation part 9.3009559 magnetization
Broyden mixing:
rms(total) = 0.19484E+00 rms(broyden)= 0.19470E+00
rms(prec ) = 0.22475E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1112
2.5453 2.4840 1.1427 0.9795 0.9795 0.7933 0.7933 0.5651 0.4143 0.4143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23900.72440064
-Hartree energ DENC = -38591.83330339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18572731
PAW double counting = 34699.93612796 -34030.46456026
entropy T*S EENTRO = -0.07594097
eigenvalues EBANDS = -2596.96531173
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61098623 eV
energy without entropy = -445.53504526 energy(sigma->0) = -445.58567257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) : 0.2101749E-01 (-0.7802308E-02)
number of electron 325.9999902 magnetization
augmentation part 9.2563430 magnetization
Broyden mixing:
rms(total) = 0.44564E-01 rms(broyden)= 0.43004E-01
rms(prec ) = 0.50209E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0871
2.8981 2.4165 1.2068 0.7772 0.7772 0.9048 0.9048 0.6693 0.5802 0.4115
0.4115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23900.72440064
-Hartree energ DENC = -38592.78572712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.26450057
PAW double counting = 34734.13671337 -34064.69220811
entropy T*S EENTRO = -0.07645217
eigenvalues EBANDS = -2596.04307014
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58996874 eV
energy without entropy = -445.51351658 energy(sigma->0) = -445.56448469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.5245023E-02 (-0.1058670E-02)
number of electron 325.9999901 magnetization
augmentation part 9.2386450 magnetization
Broyden mixing:
rms(total) = 0.22747E-01 rms(broyden)= 0.21739E-01
rms(prec ) = 0.23894E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0704
3.0077 2.4402 1.1798 0.9082 0.9082 0.8917 0.8917 0.6889 0.5559 0.5559
0.4080 0.4080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23900.72440064
-Hartree energ DENC = -38593.05609839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29425904
PAW double counting = 34726.11140612 -34056.67251765
entropy T*S EENTRO = -0.07293103
eigenvalues EBANDS = -2595.80560671
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59521377 eV
energy without entropy = -445.52228274 energy(sigma->0) = -445.57090342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1923341E-02 (-0.2170701E-03)
number of electron 325.9999901 magnetization
augmentation part 9.2430998 magnetization
Broyden mixing:
rms(total) = 0.15007E-01 rms(broyden)= 0.14989E-01
rms(prec ) = 0.16718E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0706
2.7150 2.4786 1.2484 1.2484 0.9631 0.9631 0.8201 0.8201 0.6345 0.6345
0.5735 0.4090 0.4090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23900.72440064
-Hartree energ DENC = -38592.97384241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.28980248
PAW double counting = 34711.05800600 -34041.61331266
entropy T*S EENTRO = -0.07343540
eigenvalues EBANDS = -2595.89062997
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59713711 eV
energy without entropy = -445.52370171 energy(sigma->0) = -445.57265864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1463355E-02 (-0.4544169E-03)
number of electron 325.9999902 magnetization
augmentation part 9.2573569 magnetization
Broyden mixing:
rms(total) = 0.39157E-01 rms(broyden)= 0.39001E-01
rms(prec ) = 0.45651E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0613
2.6558 2.1579 1.4136 1.4136 0.9236 0.9236 0.9375 0.9375 0.6572 0.6572
0.6809 0.6809 0.4096 0.4096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23900.72440064
-Hartree energ DENC = -38592.95967181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.28328825
PAW double counting = 34710.67721821 -34041.23086026
entropy T*S EENTRO = -0.07620377
eigenvalues EBANDS = -2595.89864593
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59860046 eV
energy without entropy = -445.52239669 energy(sigma->0) = -445.57319921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.2058459E-04 (-0.1191893E-03)
number of electron 325.9999901 magnetization
augmentation part 9.2438174 magnetization
Broyden mixing:
rms(total) = 0.52917E-02 rms(broyden)= 0.45684E-02
rms(prec ) = 0.64923E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1114
2.8560 2.4022 1.5806 1.5806 1.0427 1.0427 0.9098 0.9098 0.8439 0.8112
0.6455 0.6455 0.5817 0.4097 0.4097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23900.72440064
-Hartree energ DENC = -38593.15506323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.30385697
PAW double counting = 34725.48247727 -34056.04610813
entropy T*S EENTRO = -0.07350298
eigenvalues EBANDS = -2595.71655580
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59862105 eV
energy without entropy = -445.52511807 energy(sigma->0) = -445.57412005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2186269E-02 (-0.8657441E-04)
number of electron 325.9999901 magnetization
augmentation part 9.2410407 magnetization
Broyden mixing:
rms(total) = 0.44371E-02 rms(broyden)= 0.43398E-02
rms(prec ) = 0.53904E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1406
2.9373 2.3879 2.3879 1.3537 1.0627 1.0627 0.9151 0.9151 0.9372 0.9372
0.6441 0.6441 0.4097 0.4097 0.6224 0.6224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23900.72440064
-Hartree energ DENC = -38593.04843606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.30440282
PAW double counting = 34715.14121165 -34045.70578938
entropy T*S EENTRO = -0.07311187
eigenvalues EBANDS = -2595.82535933
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60080732 eV
energy without entropy = -445.52769545 energy(sigma->0) = -445.57643669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1531709E-02 (-0.2971862E-04)
number of electron 325.9999901 magnetization
augmentation part 9.2402114 magnetization
Broyden mixing:
rms(total) = 0.10693E-01 rms(broyden)= 0.10659E-01
rms(prec ) = 0.12344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1843
3.7459 2.5558 2.1615 1.1498 1.1498 1.3010 1.3010 0.8952 0.8952 0.9236
0.7817 0.6437 0.6437 0.4097 0.4097 0.5825 0.5825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23900.72440064
-Hartree energ DENC = -38592.90819805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.30018795
PAW double counting = 34710.38056135 -34040.94251863
entropy T*S EENTRO = -0.07243028
eigenvalues EBANDS = -2595.96621621
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60233903 eV
energy without entropy = -445.52990875 energy(sigma->0) = -445.57819560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.8708332E-03 (-0.5157941E-04)
number of electron 325.9999901 magnetization
augmentation part 9.2457464 magnetization
Broyden mixing:
rms(total) = 0.70599E-02 rms(broyden)= 0.69387E-02
rms(prec ) = 0.80218E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2469
4.5115 2.7409 2.3533 1.5100 1.5100 1.0650 1.0650 0.9260 0.9260 0.8336
0.8336 0.8466 0.6470 0.6470 0.4097 0.4097 0.6050 0.6050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23900.72440064
-Hartree energ DENC = -38592.79792737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29464547
PAW double counting = 34704.44160278 -34034.99909935
entropy T*S EENTRO = -0.07391501
eigenvalues EBANDS = -2596.07479124
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60320986 eV
energy without entropy = -445.52929485 energy(sigma->0) = -445.57857152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.4764113E-03 (-0.8257295E-05)
number of electron 325.9999901 magnetization
augmentation part 9.2460899 magnetization
Broyden mixing:
rms(total) = 0.70855E-02 rms(broyden)= 0.70814E-02
rms(prec ) = 0.81280E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3384
5.9931 2.6753 2.4670 1.6561 1.6561 1.0517 1.0517 0.8902 0.8902 1.0380
1.0380 1.0086 0.6416 0.6416 0.4097 0.4097 0.7146 0.5985 0.5985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23900.72440064
-Hartree energ DENC = -38592.74231081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29439936
PAW double counting = 34708.31699239 -34038.87388495
entropy T*S EENTRO = -0.07391959
eigenvalues EBANDS = -2596.13123752
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60368627 eV
energy without entropy = -445.52976668 energy(sigma->0) = -445.57904641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1633375E-03 (-0.1296642E-04)
number of electron 325.9999901 magnetization
augmentation part 9.2437618 magnetization
Broyden mixing:
rms(total) = 0.10980E-02 rms(broyden)= 0.98982E-03
rms(prec ) = 0.11273E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3233
5.9852 2.6059 2.6059 1.6949 1.6949 1.0381 1.0381 1.0814 1.0814 0.8685
0.8685 1.0123 0.7981 0.7981 0.6447 0.6447 0.4097 0.4097 0.5935 0.5935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23900.72440064
-Hartree energ DENC = -38592.75355779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29880423
PAW double counting = 34712.83223633 -34043.39128407
entropy T*S EENTRO = -0.07339745
eigenvalues EBANDS = -2596.12292570
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60384961 eV
energy without entropy = -445.53045216 energy(sigma->0) = -445.57938379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.6842088E-04 (-0.2473280E-05)
number of electron 325.9999901 magnetization
augmentation part 9.2431030 magnetization
Broyden mixing:
rms(total) = 0.85312E-03 rms(broyden)= 0.82844E-03
rms(prec ) = 0.94867E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3646
6.6910 2.8030 2.5186 1.7992 1.4596 1.2584 1.2584 1.0167 1.0167 0.8845
0.8845 1.0281 1.0281 0.9221 0.6443 0.6443 0.4097 0.4097 0.7885 0.5955
0.5955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23900.72440064
-Hartree energ DENC = -38592.74887761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29981325
PAW double counting = 34714.47690170 -34045.03608693
entropy T*S EENTRO = -0.07327383
eigenvalues EBANDS = -2596.12866946
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60391803 eV
energy without entropy = -445.53064420 energy(sigma->0) = -445.57949342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.8132852E-04 (-0.7213331E-06)
number of electron 325.9999901 magnetization
augmentation part 9.2427413 magnetization
Broyden mixing:
rms(total) = 0.13053E-02 rms(broyden)= 0.13020E-02
rms(prec ) = 0.15015E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3750
7.0673 2.7816 2.2641 2.2641 1.4357 1.4357 1.0356 1.0356 1.1241 1.1241
0.8848 0.8848 1.0740 0.9055 0.9055 0.6443 0.6443 0.4097 0.4097 0.7247
0.5970 0.5970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23900.72440064
-Hartree energ DENC = -38592.71802472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29949494
PAW double counting = 34715.00780891 -34045.56702010
entropy T*S EENTRO = -0.07322915
eigenvalues EBANDS = -2596.15930409
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60399936 eV
energy without entropy = -445.53077020 energy(sigma->0) = -445.57958964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2620789E-04 (-0.3150338E-06)
number of electron 325.9999901 magnetization
augmentation part 9.2431467 magnetization
Broyden mixing:
rms(total) = 0.24032E-03 rms(broyden)= 0.21853E-03
rms(prec ) = 0.26264E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4464
7.4944 3.1870 2.5678 2.5678 1.6522 1.6522 1.2049 1.2049 1.0318 1.0318
0.8916 0.8916 1.0232 1.0232 0.9483 0.6442 0.6442 0.4097 0.4097 0.7979
0.7979 0.5959 0.5959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23900.72440064
-Hartree energ DENC = -38592.68685743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29823652
PAW double counting = 34714.06447678 -34044.62351191
entropy T*S EENTRO = -0.07334959
eigenvalues EBANDS = -2596.18929478
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60402556 eV
energy without entropy = -445.53067598 energy(sigma->0) = -445.57957570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.4597726E-04 (-0.3549029E-06)
number of electron 325.9999901 magnetization
augmentation part 9.2429885 magnetization
Broyden mixing:
rms(total) = 0.60419E-03 rms(broyden)= 0.60272E-03
rms(prec ) = 0.70579E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4366
7.6814 3.3881 2.4916 2.4916 1.6183 1.6183 1.2867 1.2867 1.0450 1.0450
1.0416 1.0416 0.8872 0.8872 1.0067 0.4097 0.4097 0.6444 0.6444 0.8080
0.8080 0.7464 0.5960 0.5960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23900.72440064
-Hartree energ DENC = -38592.64016941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29735444
PAW double counting = 34713.92258223 -34044.48170372
entropy T*S EENTRO = -0.07328096
eigenvalues EBANDS = -2596.23512897
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60407154 eV
energy without entropy = -445.53079058 energy(sigma->0) = -445.57964456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.6240025E-05 (-0.4544732E-07)
number of electron 325.9999901 magnetization
augmentation part 9.2429885 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23900.72440064
-Hartree energ DENC = -38592.63320980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29735608
PAW double counting = 34714.06313270 -34044.62229556
entropy T*S EENTRO = -0.07329309
eigenvalues EBANDS = -2596.24204296
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60407778 eV
energy without entropy = -445.53078469 energy(sigma->0) = -445.57964675
--------------------------------------------------------------------------------------------------------
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 -89.8612 2 -89.8764 3 -89.8575 4 -89.8552 5 -89.9949
6 -90.0091 7 -89.7328 8 -90.2106 9 -89.7427 10 -90.2034
11 -89.9621 12 -89.8340 13 -89.8694 14 -89.8597 15 -89.9481
16 -90.0790 17 -90.0955 18 -89.8471 19 -90.1957 20 -89.9006
21 -90.2106 22 -89.8613 23 -89.9034 24 -89.8624 25 -89.8476
26 -90.0280 27 -90.0347 28 -89.7274 29 -90.2165 30 -89.7530
31 -90.2063 32 -89.8435 33 -89.8765 34 -89.8433 35 -89.9120
36 -90.0597 37 -90.1902 38 -89.8797 39 -90.1963 40 -89.8967
41 -90.2067 42 -90.1854 43 -76.2819 44 -76.7632 45 -76.9920
46 -76.9885 47 -76.7147 48 -76.3227 49 -76.9896 50 -76.9966
51 -76.3782 52 -76.7587 53 -76.9823 54 -76.9877 55 -76.7754
56 -76.5048 57 -76.9898 58 -76.9846 59 -39.9914 60 -40.3000
61 -40.3271 62 -39.8649 63 -39.9242 64 -40.3235 65 -40.3055
66 -39.9649 67 -39.9318 68 -40.3114 69 -40.3234 70 -39.9583
71 -40.3267 72 -40.2963 73 -38.3487 74 -68.3099 75 -80.4508
76 -79.5443 77 -80.3417 78 -79.6618 79 -78.0390 80 -79.6139
E-fermi : -0.8835 XC(G=0): -5.5277 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8331 2.00000
2 -24.3230 2.00000
3 -24.1138 2.00000
4 -23.4370 2.00000
5 -23.1569 2.00000
6 -22.5595 2.00000
7 -21.7296 2.00000
8 -21.6856 2.00000
9 -21.5881 2.00000
10 -21.2008 2.00000
11 -21.1972 2.00000
12 -21.1960 2.00000
13 -21.1932 2.00000
14 -21.0094 2.00000
15 -20.9796 2.00000
16 -20.7599 2.00000
17 -20.7004 2.00000
18 -20.6389 2.00000
19 -20.5345 2.00000
20 -20.4949 2.00000
21 -20.4223 2.00000
22 -20.3379 2.00000
23 -15.1299 2.00000
24 -12.3763 2.00000
25 -11.6887 2.00000
26 -11.3764 2.00000
27 -11.3019 2.00000
28 -10.9623 2.00000
29 -10.9039 2.00000
30 -10.7477 2.00000
31 -10.6046 2.00000
32 -10.4312 2.00000
33 -10.4211 2.00000
34 -10.3163 2.00000
35 -10.2978 2.00000
36 -10.2139 2.00000
37 -10.1396 2.00000
38 -10.0782 2.00000
39 -10.0564 2.00000
40 -10.0355 2.00000
41 -9.6904 2.00000
42 -9.6674 2.00000
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48 -9.1779 2.00000
49 -9.0844 2.00000
50 -8.8471 2.00000
51 -8.8381 2.00000
52 -8.6935 2.00000
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55 -8.3056 2.00000
56 -8.1010 2.00000
57 -7.8690 2.00000
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60 -7.7258 2.00000
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62 -7.6279 2.00000
63 -7.5140 2.00000
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66 -7.0173 2.00000
67 -6.9844 2.00000
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69 -6.8681 2.00000
70 -6.8600 2.00000
71 -6.7595 2.00000
72 -6.7174 2.00000
73 -6.6341 2.00000
74 -6.5590 2.00000
75 -6.4391 2.00000
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77 -6.3215 2.00000
78 -6.2578 2.00000
79 -6.2138 2.00000
80 -6.1488 2.00000
81 -5.8620 2.00000
82 -5.8203 2.00000
83 -5.7367 2.00000
84 -5.7153 2.00000
85 -5.6042 2.00000
86 -5.5919 2.00000
87 -5.5528 2.00000
88 -5.4675 2.00000
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90 -5.3036 2.00000
91 -5.2029 2.00000
92 -5.1510 2.00000
93 -5.0812 2.00000
94 -5.0281 2.00000
95 -5.0152 2.00000
96 -5.0102 2.00000
97 -4.9077 2.00000
98 -4.8424 2.00000
99 -4.7999 2.00000
100 -4.7604 2.00000
101 -4.7424 2.00000
102 -4.7197 2.00000
103 -4.7014 2.00000
104 -4.6606 2.00000
105 -4.6387 2.00000
106 -4.6053 2.00000
107 -4.5903 2.00000
108 -4.4968 2.00000
109 -4.4810 2.00000
110 -4.4447 2.00000
111 -4.4152 2.00000
112 -4.3312 2.00000
113 -4.2987 2.00000
114 -4.2482 2.00000
115 -4.2072 2.00000
116 -4.1486 2.00000
117 -4.1191 2.00000
118 -4.1114 2.00000
119 -4.0406 2.00000
120 -4.0246 2.00000
121 -3.9360 2.00000
122 -3.8785 2.00000
123 -3.7916 2.00000
124 -3.7635 2.00000
125 -3.6887 2.00000
126 -3.6601 2.00000
127 -3.6406 2.00000
128 -3.5996 2.00000
129 -3.5786 2.00000
130 -3.5277 2.00000
131 -3.5004 2.00000
132 -3.4806 2.00000
133 -3.4235 2.00000
134 -3.3559 2.00000
135 -3.2048 2.00000
136 -3.1817 2.00000
137 -3.1566 2.00000
138 -2.6390 2.00000
139 -2.6236 2.00000
140 -2.5643 2.00000
141 -2.4516 2.00000
142 -2.3650 2.00000
143 -2.3459 2.00000
144 -2.3248 2.00000
145 -2.3064 2.00000
146 -2.2627 2.00000
147 -2.2582 2.00000
148 -2.2452 2.00000
149 -2.2316 2.00000
150 -2.2227 2.00000
151 -2.2044 2.00000
152 -2.1230 2.00000
153 -2.0504 2.00000
154 -1.9785 2.00000
155 -1.9642 2.00000
156 -1.8941 2.00000
157 -1.8089 2.00000
158 -1.7390 2.00000
159 -1.6202 2.00000
160 -1.4572 2.00038
161 -1.0722 2.03648
162 -0.9419 1.47152
163 -0.8785 0.95777
164 -0.6098 -0.06573
165 0.2948 -0.00000
166 0.6196 -0.00000
167 0.6282 -0.00000
168 0.6861 -0.00000
169 0.6864 -0.00000
170 0.6919 -0.00000
171 0.8759 -0.00000
172 0.9036 -0.00000
173 0.9575 -0.00000
174 0.9670 -0.00000
175 1.0387 -0.00000
176 1.1698 -0.00000
177 1.2007 -0.00000
178 1.3514 -0.00000
179 1.5790 -0.00000
180 1.5980 -0.00000
181 1.6924 -0.00000
182 1.7074 -0.00000
183 2.0496 -0.00000
184 2.0614 -0.00000
185 2.1185 -0.00000
186 2.2010 -0.00000
187 2.2606 -0.00000
188 2.2844 -0.00000
189 2.3834 -0.00000
190 2.4136 -0.00000
191 2.4517 -0.00000
192 2.4653 -0.00000
193 2.5228 -0.00000
194 2.5528 -0.00000
195 2.6041 -0.00000
196 2.7786 -0.00000
197 2.7889 -0.00000
198 2.8408 -0.00000
199 2.9800 -0.00000
200 3.0763 -0.00000
201 3.1507 -0.00000
202 3.1701 -0.00000
203 3.1732 -0.00000
204 3.1955 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.8320 2.00000
2 -24.3225 2.00000
3 -24.1136 2.00000
4 -23.4375 2.00000
5 -23.1552 2.00000
6 -22.5585 2.00000
7 -21.5741 2.00000
8 -21.5698 2.00000
9 -21.5397 2.00000
10 -21.5364 2.00000
11 -21.4287 2.00000
12 -21.3969 2.00000
13 -20.8811 2.00000
14 -20.8773 2.00000
15 -20.8429 2.00000
16 -20.8381 2.00000
17 -20.6380 2.00000
18 -20.6137 2.00000
19 -20.5813 2.00000
20 -20.5163 2.00000
21 -20.4847 2.00000
22 -20.3431 2.00000
23 -15.1288 2.00000
24 -11.8497 2.00000
25 -11.8398 2.00000
26 -11.2120 2.00000
27 -11.1999 2.00000
28 -10.9702 2.00000
29 -10.9611 2.00000
30 -10.8406 2.00000
31 -10.8324 2.00000
32 -10.7021 2.00000
33 -10.6585 2.00000
34 -10.5367 2.00000
35 -10.5156 2.00000
36 -10.3282 2.00000
37 -10.3113 2.00000
38 -10.2971 2.00000
39 -10.2766 2.00000
40 -9.7334 2.00000
41 -9.6955 2.00000
42 -9.6123 2.00000
43 -9.5756 2.00000
44 -9.5734 2.00000
45 -9.4204 2.00000
46 -9.4121 2.00000
47 -9.4071 2.00000
48 -9.3406 2.00000
49 -9.2833 2.00000
50 -8.6910 2.00000
51 -8.6657 2.00000
52 -8.5580 2.00000
53 -8.4769 2.00000
54 -8.4626 2.00000
55 -8.3820 2.00000
56 -8.2376 2.00000
57 -8.0433 2.00000
58 -7.7240 2.00000
59 -7.6126 2.00000
60 -7.5545 2.00000
61 -7.5431 2.00000
62 -7.4576 2.00000
63 -7.3734 2.00000
64 -7.2918 2.00000
65 -7.0711 2.00000
66 -6.8907 2.00000
67 -6.8198 2.00000
68 -6.7871 2.00000
69 -6.6817 2.00000
70 -6.6449 2.00000
71 -6.4918 2.00000
72 -6.4411 2.00000
73 -6.3645 2.00000
74 -6.2873 2.00000
75 -6.2429 2.00000
76 -6.0506 2.00000
77 -6.0082 2.00000
78 -5.9546 2.00000
79 -5.9254 2.00000
80 -5.7995 2.00000
81 -5.7832 2.00000
82 -5.6862 2.00000
83 -5.5862 2.00000
84 -5.4907 2.00000
85 -5.4769 2.00000
86 -5.4450 2.00000
87 -5.3941 2.00000
88 -5.3883 2.00000
89 -5.3820 2.00000
90 -5.3368 2.00000
91 -5.2616 2.00000
92 -5.2496 2.00000
93 -5.2121 2.00000
94 -5.1816 2.00000
95 -5.1012 2.00000
96 -5.0261 2.00000
97 -5.0138 2.00000
98 -4.9866 2.00000
99 -4.9559 2.00000
100 -4.9096 2.00000
101 -4.8954 2.00000
102 -4.8330 2.00000
103 -4.7558 2.00000
104 -4.6975 2.00000
105 -4.6714 2.00000
106 -4.6152 2.00000
107 -4.5691 2.00000
108 -4.5267 2.00000
109 -4.5166 2.00000
110 -4.4877 2.00000
111 -4.4489 2.00000
112 -4.3577 2.00000
113 -4.3529 2.00000
114 -4.3155 2.00000
115 -4.2514 2.00000
116 -4.2174 2.00000
117 -4.1984 2.00000
118 -4.1674 2.00000
119 -4.1259 2.00000
120 -4.0261 2.00000
121 -3.9927 2.00000
122 -3.9416 2.00000
123 -3.9073 2.00000
124 -3.9019 2.00000
125 -3.8213 2.00000
126 -3.8008 2.00000
127 -3.7624 2.00000
128 -3.7458 2.00000
129 -3.6463 2.00000
130 -3.6166 2.00000
131 -3.6067 2.00000
132 -3.3810 2.00000
133 -3.3543 2.00000
134 -3.3325 2.00000
135 -3.2961 2.00000
136 -3.2538 2.00000
137 -3.2382 2.00000
138 -3.1866 2.00000
139 -3.0968 2.00000
140 -3.0663 2.00000
141 -3.0638 2.00000
142 -3.0114 2.00000
143 -2.9070 2.00000
144 -2.9013 2.00000
145 -2.6052 2.00000
146 -2.5443 2.00000
147 -2.3530 2.00000
148 -2.3464 2.00000
149 -2.2595 2.00000
150 -2.2377 2.00000
151 -2.2265 2.00000
152 -2.2223 2.00000
153 -2.1735 2.00000
154 -2.1584 2.00000
155 -2.0612 2.00000
156 -2.0471 2.00000
157 -1.9691 2.00000
158 -1.8872 2.00000
159 -1.8807 2.00000
160 -1.8283 2.00000
161 -1.7786 2.00000
162 -1.6857 2.00000
163 -1.6688 2.00000
164 -0.8818 0.98606
165 0.3690 -0.00000
166 0.3830 -0.00000
167 0.8311 -0.00000
168 0.8393 -0.00000
169 1.4899 -0.00000
170 1.5524 -0.00000
171 1.6108 -0.00000
172 1.6194 -0.00000
173 1.6310 -0.00000
174 1.6505 -0.00000
175 1.7710 -0.00000
176 1.7787 -0.00000
177 1.9607 -0.00000
178 1.9786 -0.00000
179 2.1828 -0.00000
180 2.2123 -0.00000
181 2.2300 -0.00000
182 2.2441 -0.00000
183 2.3466 -0.00000
184 2.3559 -0.00000
185 2.3663 -0.00000
186 2.3877 -0.00000
187 2.3967 -0.00000
188 2.4064 -0.00000
189 2.5741 -0.00000
190 2.5893 -0.00000
191 2.6215 -0.00000
192 2.6523 -0.00000
193 2.7940 -0.00000
194 2.8303 -0.00000
195 3.2954 -0.00000
196 3.3095 -0.00000
197 3.4010 -0.00000
198 3.4206 -0.00000
199 3.4713 -0.00000
200 3.4842 -0.00000
201 3.5209 -0.00000
202 3.5289 -0.00000
203 3.6085 -0.00000
204 3.6676 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.8326 2.00000
2 -24.3226 2.00000
3 -24.1132 2.00000
4 -23.4366 2.00000
5 -23.1565 2.00000
6 -22.5590 2.00000
7 -21.7141 2.00000
8 -21.7020 2.00000
9 -21.5878 2.00000
10 -21.2004 2.00000
11 -21.1970 2.00000
12 -21.1958 2.00000
13 -21.1936 2.00000
14 -21.0093 2.00000
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106 -4.5797 2.00000
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128 -3.4560 2.00000
129 -3.4529 2.00000
130 -3.4344 2.00000
131 -3.4196 2.00000
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133 -3.3600 2.00000
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135 -3.1508 2.00000
136 -3.1339 2.00000
137 -2.9890 2.00000
138 -2.9538 2.00000
139 -2.8395 2.00000
140 -2.7671 2.00000
141 -2.7109 2.00000
142 -2.6902 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30071.89952-35779.38664 29608.14574 90.44637 68.81254 58.81102
Hartree 34477.34199-29425.86635 33541.20275 28.33535 63.02163 46.68231
E(xc) -1328.50226 -1330.07256 -1327.82814 0.30345 -0.12537 -0.13623
Local -68808.91091 60941.40215-67370.78326 -116.88377 -135.99017 -110.95494
n-local 890.15419 906.19544 907.50496 -0.71530 0.99064 3.50584
augment -22.43762 -20.43870 -23.96740 -0.33015 -0.08533 0.77568
Kinetic 4568.60867 4547.69519 4505.07190 -2.84898 3.45338 0.56068
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.2897670 -15.9148009 -16.0967939 -1.6930306 0.0773174 -0.7556335
in kB -5.5530324 -12.1232141 -12.2618485 -1.2896783 0.0588971 -0.5756093
external PRESSURE = -9.9793650 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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0.412E+02 -.870E+02 0.316E+02 -.464E+02 0.881E+02 -.362E+02 0.518E+01 -.106E+01 0.450E+01 0.818E-04 0.866E-03 0.896E-04
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.529E+01 0.806E+00 -.468E+01 -.191E-04 -.331E-03 -.258E-04
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.864E+00 0.471E+01 0.998E-06 -.510E-03 -.216E-04
0.404E+02 -.848E+02 -.280E+02 -.454E+02 0.859E+02 0.324E+02 0.503E+01 -.105E+01 -.437E+01 0.680E-04 0.939E-03 0.656E-05
0.190E+02 -.105E+03 0.254E+02 -.203E+02 0.110E+03 -.324E+02 0.133E+01 -.488E+01 0.645E+01 0.623E-03 0.139E-02 -.306E-03
-.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.876E+00 -.470E+01 -.577E-05 -.503E-03 0.357E-04
-.413E+02 0.110E+03 0.301E+02 0.466E+02 -.111E+03 -.348E+02 -.529E+01 0.901E+00 0.464E+01 -.249E-04 -.329E-03 0.153E-04
-.292E+02 -.120E+03 0.245E+02 0.341E+02 0.126E+03 -.250E+02 -.489E+01 -.614E+01 0.386E+00 -.841E-04 0.124E-02 0.346E-03
0.371E+02 -.827E+02 0.312E+02 -.423E+02 0.836E+02 -.356E+02 0.515E+01 -.905E+00 0.446E+01 0.490E-04 0.965E-03 0.127E-03
-.414E+02 0.110E+03 -.312E+02 0.467E+02 -.111E+03 0.359E+02 -.529E+01 0.831E+00 -.470E+01 -.186E-04 -.337E-03 -.271E-04
-.416E+02 0.111E+03 0.312E+02 0.469E+02 -.111E+03 -.359E+02 -.530E+01 0.877E+00 0.471E+01 -.136E-04 -.510E-03 -.117E-04
0.343E+02 -.847E+02 -.335E+02 -.394E+02 0.857E+02 0.381E+02 0.502E+01 -.995E+00 -.455E+01 -.792E-04 0.901E-03 0.858E-05
-.417E+02 0.111E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.531E+01 0.854E+00 -.471E+01 -.258E-04 -.507E-03 0.198E-04
-.413E+02 0.110E+03 0.304E+02 0.466E+02 -.111E+03 -.351E+02 -.528E+01 0.849E+00 0.466E+01 -.296E-04 -.329E-03 0.123E-04
-.684E+00 -.492E+02 0.521E+01 0.107E+01 0.389E+02 -.622E+01 -.391E+00 0.847E+01 0.958E+00 0.109E-03 -.264E-02 -.107E-03
0.461E+02 -.573E+03 -.860E+02 -.524E+02 0.586E+03 0.870E+02 0.616E+01 -.132E+02 -.854E+00 0.145E-02 0.513E-03 0.229E-04
-.210E+03 -.810E+03 -.651E+02 0.255E+03 0.825E+03 0.571E+02 -.448E+02 -.149E+02 0.795E+01 -.824E-02 0.430E-02 -.483E-02
0.116E+03 -.829E+03 0.349E+03 -.132E+03 0.843E+03 -.388E+03 0.158E+02 -.138E+02 0.393E+02 0.493E-02 0.388E-02 0.809E-02
0.442E+02 -.801E+03 -.330E+03 -.562E+02 0.817E+03 0.373E+03 0.121E+02 -.156E+02 -.434E+02 -.359E-02 0.412E-02 -.121E-01
0.191E+03 -.750E+03 -.248E+02 -.216E+03 0.759E+03 0.334E+02 0.248E+02 -.961E+01 -.873E+01 0.904E-02 0.705E-02 0.397E-02
0.187E+02 -.846E+03 -.345E+02 -.213E+02 0.899E+03 0.405E+02 0.256E+01 -.501E+02 -.581E+01 0.334E-03 -.110E-01 -.816E-03
-.244E+03 -.758E+03 0.250E+03 0.275E+03 0.768E+03 -.261E+03 -.311E+02 -.973E+01 0.107E+02 -.598E-02 0.625E-02 0.166E-01
-----------------------------------------------------------------------------------------------
-.758E+02 0.658E+02 0.394E+02 -.568E-13 0.227E-11 0.227E-12 0.759E+02 -.659E+02 -.394E+02 -.168E-02 0.107E+00 0.104E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50846 7.79554 0.67808 0.002781 -0.001885 0.015289
6.51271 9.75728 4.81615 0.007304 -0.006619 -0.005471
0.76048 7.78841 2.08721 0.001446 -0.000999 -0.009490
0.76051 9.71391 3.44152 0.003256 -0.003018 0.015168
6.58236 13.73682 4.75323 -0.009834 -0.003276 -0.012290
0.79275 13.61887 3.31232 0.083442 0.093115 0.095389
6.49442 11.62385 0.71940 0.059384 -0.020935 0.002419
6.48030 5.82154 4.79249 0.001104 -0.003741 -0.009843
0.76125 11.61650 2.08525 0.029511 -0.011619 0.019174
0.73114 5.80244 3.39952 -0.000114 -0.004717 0.007453
2.68521 16.73981 5.61401 -0.539190 0.744299 -0.112161
6.51239 7.80296 6.12250 -0.000532 0.000296 0.013445
6.50946 9.73818 10.17738 0.003218 -0.022684 -0.014667
0.76268 7.83276 7.52694 0.002637 0.000047 -0.019852
0.76852 9.81969 8.81128 0.006280 0.022201 0.005797
6.52527 13.60627 10.30165 0.022588 0.031620 0.008683
0.78398 13.73885 8.90792 0.010391 0.135465 -0.030017
6.52078 11.76044 6.07107 0.003519 -0.031954 0.045005
6.48040 5.80296 10.21514 0.000135 -0.006274 -0.006396
0.77135 11.80283 7.48603 0.000436 0.072130 0.021755
0.73414 5.83187 8.83105 -0.000575 -0.008292 0.012640
2.67695 7.79577 0.67947 0.001488 0.004162 0.013008
2.68121 9.74819 4.80574 -0.008384 0.082592 0.006561
4.59325 7.80089 2.08693 0.000426 -0.010492 -0.012732
4.60155 9.72418 3.44707 -0.008607 -0.011263 0.012912
2.70432 13.72872 4.72305 0.055860 -0.101192 -0.134424
4.65020 13.69545 3.36928 -0.011399 -0.006286 0.017306
2.70789 11.62262 0.74108 -0.025692 -0.031296 0.008039
2.64629 5.81370 4.79069 0.002290 0.003025 -0.016870
4.61404 11.66530 2.14897 -0.009841 -0.039874 -0.042799
4.56393 5.81372 3.40174 0.002114 -0.004257 0.003206
2.67374 7.79587 6.11989 0.004468 0.030692 0.014876
2.68887 9.74240 10.18475 -0.003470 -0.004787 -0.016964
4.59218 7.81461 7.51640 0.003278 -0.000901 -0.011732
4.59867 9.79202 8.80153 -0.005144 -0.007214 0.025633
2.70187 13.60015 10.32411 -0.028462 0.017260 0.000128
4.60115 13.68968 8.89914 -0.004676 0.297379 -0.153475
2.69140 11.74993 6.07993 -0.005911 0.168416 -0.006956
2.64985 5.80312 10.21669 0.002806 -0.006427 -0.006316
4.60826 11.77134 7.49181 -0.021323 -0.021049 -0.023164
4.56452 5.82168 8.82856 0.000053 -0.004352 0.008324
4.56135 16.75662 8.07115 -0.133205 -0.161789 0.172649
2.70095 15.09267 5.60194 0.081404 -0.902290 0.085975
0.86436 14.92908 2.26696 0.013394 -0.029407 0.010032
2.56425 4.50936 5.85747 -0.005515 0.011039 -0.004903
0.64606 4.49180 2.34014 -0.003444 0.003371 0.007143
2.78594 14.92468 0.50449 0.037986 -0.034274 -0.015733
0.87326 15.28824 8.44304 0.150957 -0.489246 0.592175
2.56372 4.49796 0.44522 -0.004798 0.005424 -0.008104
0.64918 4.55019 7.73756 -0.007427 0.003338 0.007640
6.64813 14.98783 5.81524 0.111021 0.005021 -0.003548
4.71451 14.97407 2.28870 0.059877 -0.015228 0.015300
6.39401 4.51965 5.86196 -0.006117 -0.001039 -0.007441
4.48116 4.50498 2.33987 -0.005319 0.002635 0.005329
6.60167 14.94073 0.47403 0.047185 -0.037109 -0.042797
4.57137 15.10013 8.05885 0.025743 -0.130813 0.171863
6.39567 4.49790 0.44361 -0.003600 0.005400 -0.009013
4.47903 4.53403 7.74198 -0.005617 0.001472 0.008011
0.09908 15.04571 1.62211 -0.043657 0.010096 -0.037686
7.15365 4.43786 6.51452 0.008995 -0.003793 0.006283
1.40466 4.40260 1.68876 0.007077 -0.003816 -0.006374
2.01794 15.04216 1.15390 -0.009111 0.020012 0.013975
0.70760 15.84026 7.65956 0.024450 0.346123 -0.630170
7.15410 4.40690 1.09521 0.006110 -0.004119 0.003890
1.41171 4.45452 7.09013 0.008760 -0.003930 -0.007672
7.27884 15.74395 5.74073 -0.052850 0.052636 -0.051841
3.94571 15.06916 1.64092 -0.051073 0.023439 0.001297
3.32286 4.42443 6.51039 0.011673 -0.001297 0.006640
5.23923 4.41383 1.68798 0.006704 -0.001871 -0.004645
5.84953 15.04953 1.13861 -0.083929 0.044684 0.056124
3.32240 4.41004 1.09672 0.006587 -0.003522 0.005925
5.24011 4.44584 7.09168 0.009350 -0.006295 -0.007151
3.38039 19.04300 7.05453 -0.004126 -1.826425 -0.057300
3.39567 17.41193 7.03848 -0.126832 0.047937 0.180631
6.06834 17.20784 7.80723 -0.142172 0.051313 -0.064661
2.09863 17.20930 4.17396 0.038528 0.135988 0.135094
4.18302 17.22399 9.54872 0.100346 -0.067262 0.197544
1.05298 16.84245 6.28344 0.377059 -0.190185 -0.119606
3.33715 19.96876 7.15752 -0.065077 2.251574 0.170978
4.29314 17.11138 5.11046 -0.006395 -0.435088 -0.502445
-----------------------------------------------------------------------------------
total drift: 0.054963 0.018666 0.077525
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.6040777822 eV
energy without entropy= -445.5307846935 energy(sigma->0) = -445.57964675
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.930 0.062 1.714
3 0.724 0.926 0.057 1.707
4 0.723 0.934 0.062 1.719
5 0.705 0.921 0.170 1.796
6 0.712 0.920 0.153 1.785
7 0.726 0.941 0.060 1.727
8 0.707 0.915 0.148 1.769
9 0.726 0.938 0.060 1.725
10 0.706 0.916 0.148 1.771
11 0.596 0.902 0.470 1.969
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.725 0.922 0.057 1.704
15 0.723 0.918 0.060 1.701
16 0.716 0.913 0.153 1.782
17 0.706 0.907 0.181 1.793
18 0.727 0.919 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.911 0.054 1.691
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.926 0.061 1.710
24 0.724 0.925 0.057 1.706
25 0.723 0.935 0.063 1.721
26 0.703 0.918 0.180 1.801
27 0.713 0.912 0.152 1.778
28 0.727 0.940 0.059 1.725
29 0.706 0.914 0.148 1.769
30 0.727 0.934 0.059 1.720
31 0.706 0.915 0.148 1.770
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.715 0.914 0.154 1.784
37 0.706 0.906 0.169 1.781
38 0.726 0.914 0.055 1.695
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.629 0.954 0.485 2.068
43 1.238 2.980 0.005 4.223
44 1.247 2.938 0.009 4.195
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.238 2.968 0.008 4.214
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.244 2.944 0.009 4.197
52 1.247 2.937 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.237 2.963 0.005 4.205
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.137 0.006 0.000 0.144
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 0.143 0.006 0.000 0.149
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.142 0.006 0.000 0.148
67 0.136 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.145 0.009 0.001 0.155
74 1.020 2.058 0.007 3.085
75 1.475 3.748 0.006 5.228
76 1.473 3.750 0.005 5.229
77 1.474 3.749 0.006 5.229
78 1.471 3.736 0.003 5.210
79 1.470 3.767 0.008 5.246
80 1.482 3.702 0.004 5.188
--------------------------------------------------
tot 61.82 110.39 5.04 177.25
total amount of memory used by VASP MPI-rank0 810222. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9207. 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): 822.124
User time (sec): 820.308
System time (sec): 1.816
Elapsed time (sec): 822.152
Maximum memory used (kb): 1597688.
Average memory used (kb): N/A
Minor page faults: 182858
Major page faults: 0
Voluntary context switches: 8695