iterations/neb0_image09_iter13_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 10:54:39
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.850 0.308 0.062- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.100 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.35
5 0.861 0.543 0.440- 51 1.64 6 2.37 27 2.38 18 2.38
6 0.103 0.538 0.305- 44 1.68 9 2.34 26 2.36 5 2.37
7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.34 7 2.36 28 2.37
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.346 0.657 0.519- 76 1.62 43 1.72 74 1.73 80 1.75 78 1.75
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.853 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.104 0.542 0.821- 48 1.63 20 2.39 16 2.39 36 2.40
18 0.851 0.465 0.560- 2 2.36 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.467 0.690- 38 2.38 18 2.38 17 2.39 15 2.39
21 0.096 0.231 0.815- 50 1.69 19 2.36 39 2.36 14 2.39
22 0.350 0.308 0.062- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.35 38 2.36
24 0.600 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.349 0.540 0.435- 43 1.64 6 2.36 38 2.37 27 2.37
27 0.607 0.543 0.314- 52 1.68 26 2.37 5 2.38 30 2.39
28 0.355 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.38
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.38
30 0.602 0.462 0.201- 25 2.34 7 2.37 28 2.38 27 2.39
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.38
33 0.352 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.600 0.309 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.354 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.542 0.819- 56 1.63 40 2.39 36 2.39 16 2.40
38 0.352 0.463 0.560- 23 2.36 26 2.37 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.602 0.465 0.690- 35 2.38 38 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.594 0.662 0.742- 75 1.59 77 1.60 56 1.66 74 1.68
43 0.324 0.590 0.529- 26 1.64 11 1.72
44 0.113 0.590 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.178 0.216- 61 1.00 10 1.69
47 0.364 0.590 0.047- 62 1.02 36 1.67
48 0.109 0.604 0.781- 63 0.99 17 1.63
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.874 0.591 0.541- 66 0.99 5 1.64
52 0.618 0.591 0.208- 67 1.01 27 1.68
53 0.835 0.179 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.043- 70 1.02 16 1.67
56 0.596 0.597 0.743- 37 1.63 42 1.66
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.184 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.02
63 0.108 0.627 0.706- 48 0.99
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.954 0.622 0.536- 51 0.99
67 0.515 0.596 0.150- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.175 0.156- 54 1.00
70 0.763 0.594 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.442 0.752 0.647- 79 0.98
74 0.451 0.688 0.640- 42 1.68 11 1.73
75 0.790 0.681 0.722- 42 1.59
76 0.268 0.683 0.393- 11 1.62
77 0.540 0.680 0.879- 42 1.60
78 0.139 0.663 0.588- 11 1.75
79 0.437 0.790 0.662- 73 0.98
80 0.554 0.658 0.453- 11 1.75
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)
0.849578560 0.308083520 0.062332140
0.850268560 0.385392650 0.444242520
0.099521040 0.307736880 0.192314830
0.099757790 0.383675250 0.317586640
0.860750610 0.543173920 0.439505610
0.102936100 0.537728750 0.304629530
0.846804230 0.459288580 0.066768200
0.845973710 0.230136380 0.442241830
0.099292880 0.458705860 0.191902770
0.095681040 0.229333310 0.313602510
0.345542610 0.657403440 0.519462410
0.850314670 0.308374620 0.565134730
0.849341670 0.384858980 0.938961320
0.099876820 0.309779510 0.694838160
0.100807370 0.388466360 0.813227360
0.852690080 0.537700170 0.950817480
0.104316670 0.542313580 0.821151780
0.851473050 0.464509670 0.560004210
0.845976750 0.229380230 0.942479340
0.101436780 0.466629120 0.690123330
0.096141800 0.230622050 0.814936790
0.349687560 0.308119030 0.062495670
0.350375910 0.384659320 0.443322010
0.599714680 0.308356490 0.192325950
0.600815770 0.384390920 0.317872380
0.348968130 0.539971990 0.435388240
0.606708680 0.543080600 0.313902850
0.354593470 0.459025660 0.069247640
0.345489550 0.229731630 0.442133220
0.602281550 0.461964750 0.200864150
0.595807090 0.229902830 0.313898260
0.349067710 0.307879460 0.564886750
0.351654710 0.385009160 0.939618980
0.599548520 0.308825630 0.693490500
0.600414520 0.387015010 0.811893150
0.354499740 0.537210620 0.953662360
0.601218660 0.541702080 0.818568980
0.351689040 0.463097380 0.560465180
0.346215190 0.229404630 0.942654300
0.601609700 0.465108910 0.690443280
0.595989860 0.230120220 0.814619100
0.593649270 0.662484560 0.742381430
0.323506950 0.590076200 0.528928510
0.113258800 0.589601860 0.208340970
0.334842290 0.178096080 0.540220710
0.084566520 0.177567280 0.215930240
0.363653860 0.589647380 0.046679940
0.109395250 0.604344800 0.780627000
0.334895810 0.177911440 0.041053120
0.085077640 0.180112210 0.713804200
0.874232390 0.591086310 0.540906850
0.617741140 0.591396230 0.208450480
0.834577940 0.178653160 0.540712420
0.585051870 0.178241870 0.215900190
0.861995820 0.590290510 0.043478020
0.595552160 0.597051170 0.742772090
0.834888910 0.177887450 0.040874890
0.584756520 0.179336820 0.714253260
0.013170280 0.594449960 0.148673010
0.933725600 0.175389970 0.600918820
0.183553720 0.174027620 0.155811300
0.263399760 0.594228730 0.107138230
0.107915030 0.627151300 0.705921580
0.933870160 0.174237390 0.100991930
0.184596040 0.176228830 0.654055240
0.953973640 0.621600740 0.536198770
0.515407420 0.595830540 0.150372870
0.433805620 0.174767610 0.600518060
0.684037560 0.174597410 0.155801440
0.763306900 0.594369760 0.105716750
0.433913860 0.174403400 0.101170120
0.684087230 0.175802360 0.654235080
0.441820280 0.752322160 0.646593540
0.451212460 0.688208530 0.640335220
0.790429570 0.680857630 0.721566640
0.267896280 0.682626240 0.393259430
0.539792400 0.680272530 0.878505230
0.139385930 0.662915940 0.587736990
0.436510170 0.790270990 0.662158200
0.553756810 0.658220210 0.453242180
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)
0.84957856 0.30808352 0.06233214
0.85026856 0.38539265 0.44424252
0.09952104 0.30773688 0.19231483
0.09975779 0.38367525 0.31758664
0.86075061 0.54317392 0.43950561
0.10293610 0.53772875 0.30462953
0.84680423 0.45928858 0.06676820
0.84597371 0.23013638 0.44224183
0.09929288 0.45870586 0.19190277
0.09568104 0.22933331 0.31360251
0.34554261 0.65740344 0.51946241
0.85031467 0.30837462 0.56513473
0.84934167 0.38485898 0.93896132
0.09987682 0.30977951 0.69483816
0.10080737 0.38846636 0.81322736
0.85269008 0.53770017 0.95081748
0.10431667 0.54231358 0.82115178
0.85147305 0.46450967 0.56000421
0.84597675 0.22938023 0.94247934
0.10143678 0.46662912 0.69012333
0.09614180 0.23062205 0.81493679
0.34968756 0.30811903 0.06249567
0.35037591 0.38465932 0.44332201
0.59971468 0.30835649 0.19232595
0.60081577 0.38439092 0.31787238
0.34896813 0.53997199 0.43538824
0.60670868 0.54308060 0.31390285
0.35459347 0.45902566 0.06924764
0.34548955 0.22973163 0.44213322
0.60228155 0.46196475 0.20086415
0.59580709 0.22990283 0.31389826
0.34906771 0.30787946 0.56488675
0.35165471 0.38500916 0.93961898
0.59954852 0.30882563 0.69349050
0.60041452 0.38701501 0.81189315
0.35449974 0.53721062 0.95366236
0.60121866 0.54170208 0.81856898
0.35168904 0.46309738 0.56046518
0.34621519 0.22940463 0.94265430
0.60160970 0.46510891 0.69044328
0.59598986 0.23012022 0.81461910
0.59364927 0.66248456 0.74238143
0.32350695 0.59007620 0.52892851
0.11325880 0.58960186 0.20834097
0.33484229 0.17809608 0.54022071
0.08456652 0.17756728 0.21593024
0.36365386 0.58964738 0.04667994
0.10939525 0.60434480 0.78062700
0.33489581 0.17791144 0.04105312
0.08507764 0.18011221 0.71380420
0.87423239 0.59108631 0.54090685
0.61774114 0.59139623 0.20845048
0.83457794 0.17865316 0.54071242
0.58505187 0.17824187 0.21590019
0.86199582 0.59029051 0.04347802
0.59555216 0.59705117 0.74277209
0.83488891 0.17788745 0.04087489
0.58475652 0.17933682 0.71425326
0.01317028 0.59444996 0.14867301
0.93372560 0.17538997 0.60091882
0.18355372 0.17402762 0.15581130
0.26339976 0.59422873 0.10713823
0.10791503 0.62715130 0.70592158
0.93387016 0.17423739 0.10099193
0.18459604 0.17622883 0.65405524
0.95397364 0.62160074 0.53619877
0.51540742 0.59583054 0.15037287
0.43380562 0.17476761 0.60051806
0.68403756 0.17459741 0.15580144
0.76330690 0.59436976 0.10571675
0.43391386 0.17440340 0.10117012
0.68408723 0.17580236 0.65423508
0.44182028 0.75232216 0.64659354
0.45121246 0.68820853 0.64033522
0.79042957 0.68085763 0.72156664
0.26789628 0.68262624 0.39325943
0.53979240 0.68027253 0.87850523
0.13938593 0.66291594 0.58773699
0.43651017 0.79027099 0.66215820
0.55375681 0.65822021 0.45324218
position of ions in cartesian coordinates (Angst):
6.51040546 7.80258484 0.67550961
6.51569300 9.76053133 4.81437169
0.76263968 7.79380577 2.08416581
0.76445392 9.71703612 3.44176899
6.59601800 13.75653133 4.76303657
0.78880963 13.61862587 3.30134942
6.48914549 11.63203443 0.72358434
6.48278114 5.82847999 4.79268969
0.76089127 11.61727635 2.07970021
0.73321338 5.80814128 3.39859194
2.64792757 16.64953100 5.62954920
6.51604635 7.80995730 6.12451200
6.50859015 9.74701550 10.17576795
0.76536606 7.84553783 7.53014180
0.77249696 9.83837673 8.81315634
6.53424935 13.61790205 10.30425624
0.79938907 13.73474219 8.89903534
6.52492313 11.76426480 6.06891122
6.48280443 5.80932958 10.21389365
0.77732019 11.81794242 7.47904596
0.73674423 5.84078016 8.83168188
2.67969074 7.80348418 0.67728182
2.68496564 9.74195887 4.80439589
4.59567356 7.80949814 2.08428632
4.60411133 9.73516132 3.44486563
2.67417768 13.67543861 4.71841556
4.64926929 13.75416789 3.40184680
2.71728522 11.62537567 0.75045468
2.64752097 5.81822921 4.79151266
4.61534375 11.69981165 2.17681702
4.56572931 5.82256505 3.40179706
2.67494077 7.79741678 6.12182458
2.69476521 9.75081899 10.18289519
4.59440026 7.82137967 7.51553686
4.60103651 9.80161955 8.79869716
2.71656696 13.60550360 10.33508695
4.60719871 13.71925522 8.87104486
2.69502828 11.72849687 6.07390688
2.65308162 5.80994754 10.21578974
4.61019529 11.77944128 7.48251334
4.56712990 5.82807072 8.82823899
4.54919372 16.77821646 8.04538058
2.47906611 14.94438786 5.73213578
0.86791351 14.93237463 2.25784526
2.56592995 4.51049694 5.85451229
0.64804170 4.49710445 2.34009215
2.78671589 14.93352748 0.50588265
0.83830674 15.30575727 8.45985776
2.56634008 4.50582071 0.44490334
0.65195846 4.56155785 7.73568170
6.69933023 14.96997010 5.86194817
4.73381213 14.97781920 2.25903205
6.39545421 4.52460566 5.85984108
4.48331098 4.51418925 2.33976649
6.60556017 14.94981551 0.47118261
4.56377576 15.12103734 8.04961426
6.39783721 4.50521314 0.44297181
4.48104769 4.54192017 7.74054828
0.10092517 15.05515858 1.61120806
7.15523265 4.44196146 6.51231349
1.40659051 4.40745831 1.68856757
2.01845870 15.04955566 1.16108485
0.82696367 15.88335925 7.65025570
7.15634042 4.41277099 1.09447580
1.41457791 4.46320659 7.08816669
7.31039540 15.74278466 5.81092548
3.94961860 15.09012342 1.62962989
3.32429585 4.42619944 6.50797035
5.24184823 4.42188893 1.68846071
5.84929711 15.05312742 1.14567991
3.32512530 4.41697539 1.09640689
5.24222885 4.45240573 7.09011566
3.38571299 19.05346149 7.00730231
3.45768620 17.42970687 6.93947927
6.05714084 17.24353651 7.81980529
2.05291598 17.28832868 4.26185469
4.13648314 17.22871815 9.52058959
1.06812832 16.78914168 6.36945857
3.34502108 20.01456115 7.17598057
4.24349381 16.67021668 4.91190335
--------------------------------------------------------------------------------------------------------
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 810226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9211. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2362
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2095852E+04 (-0.1161053E+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 = 24203.10642459
-Hartree energ DENC = -38379.98611982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20450934
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00313001
eigenvalues EBANDS = -537.55688931
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2095.85214769 eV
energy without entropy = 2095.85527770 energy(sigma->0) = 2095.85319103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2237735E+04 (-0.2148909E+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 = 24203.10642459
-Hartree energ DENC = -38379.98611982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20450934
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02266987
eigenvalues EBANDS = -2775.31729107
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.88245420 eV
energy without entropy = -141.90512406 energy(sigma->0) = -141.89001082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3243757E+03 (-0.3209448E+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 = 24203.10642459
-Hartree energ DENC = -38379.98611982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20450934
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01402345
eigenvalues EBANDS = -3099.65634421
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.25820066 eV
energy without entropy = -466.24417721 energy(sigma->0) = -466.25352618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1275730E+02 (-0.1270798E+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 = 24203.10642459
-Hartree energ DENC = -38379.98611982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20450934
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01601283
eigenvalues EBANDS = -3112.41165934
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.01550516 eV
energy without entropy = -478.99949233 energy(sigma->0) = -479.01016755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.4497872E+00 (-0.4495746E+00)
number of electron 325.9999895 magnetization
augmentation part 12.2016894 magnetization
Broyden mixing:
rms(total) = 0.42629E+01 rms(broyden)= 0.42596E+01
rms(prec ) = 0.44478E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24203.10642459
-Hartree energ DENC = -38379.98611982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20450934
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01606817
eigenvalues EBANDS = -3112.86139119
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.46529236 eV
energy without entropy = -479.44922419 energy(sigma->0) = -479.45993630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3215373E+02 (-0.1432820E+02)
number of electron 325.9999898 magnetization
augmentation part 9.4256520 magnetization
Broyden mixing:
rms(total) = 0.26995E+01 rms(broyden)= 0.26976E+01
rms(prec ) = 0.27591E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9076
0.9076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24203.10642459
-Hartree energ DENC = -38784.69422306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.42002822
PAW double counting = 19873.20218210 -19204.20424564
entropy T*S EENTRO = 0.00771366
eigenvalues EBANDS = -2696.03132035
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.31156628 eV
energy without entropy = -447.31927993 energy(sigma->0) = -447.31413750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1393462E+01 (-0.6737643E+01)
number of electron 325.9999924 magnetization
augmentation part 9.1027365 magnetization
Broyden mixing:
rms(total) = 0.13570E+01 rms(broyden)= 0.13552E+01
rms(prec ) = 0.14241E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9962
1.1953 0.7970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24203.10642459
-Hartree energ DENC = -38837.38086222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.37690730
PAW double counting = 26803.46371538 -26134.46269834
entropy T*S EENTRO = -0.01078195
eigenvalues EBANDS = -2648.67960736
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.70502840 eV
energy without entropy = -448.69424645 energy(sigma->0) = -448.70143442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2504
total energy-change (2. order) : 0.2185233E+01 (-0.7857447E+00)
number of electron 325.9999900 magnetization
augmentation part 9.0105092 magnetization
Broyden mixing:
rms(total) = 0.99085E+00 rms(broyden)= 0.98838E+00
rms(prec ) = 0.10696E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0218
1.2836 1.2836 0.4982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24203.10642459
-Hartree energ DENC = -38845.56977451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.94527912
PAW double counting = 30719.49802554 -30050.11311485
entropy T*S EENTRO = 0.01595980
eigenvalues EBANDS = -2641.28446913
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.51979523 eV
energy without entropy = -446.53575503 energy(sigma->0) = -446.52511517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.3705484E+00 (-0.2155255E+01)
number of electron 325.9999921 magnetization
augmentation part 9.4164243 magnetization
Broyden mixing:
rms(total) = 0.55257E+00 rms(broyden)= 0.54845E+00
rms(prec ) = 0.63703E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1458
2.2381 0.9645 0.9645 0.4163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24203.10642459
-Hartree energ DENC = -38862.01867508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.25274362
PAW double counting = 32778.15512304 -32108.58115145
entropy T*S EENTRO = -0.00853968
eigenvalues EBANDS = -2626.67814286
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.89034361 eV
energy without entropy = -446.88180393 energy(sigma->0) = -446.88749705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) : 0.1005531E+01 (-0.9243971E-01)
number of electron 325.9999907 magnetization
augmentation part 9.2093975 magnetization
Broyden mixing:
rms(total) = 0.24650E+00 rms(broyden)= 0.24385E+00
rms(prec ) = 0.26866E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1314
2.3010 1.0488 1.0488 0.8670 0.3914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24203.10642459
-Hartree energ DENC = -38893.36978575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37770729
PAW double counting = 34907.46051943 -34238.14143281
entropy T*S EENTRO = -0.05483234
eigenvalues EBANDS = -2597.14528685
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88481223 eV
energy without entropy = -445.82997989 energy(sigma->0) = -445.86653478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3139319E-01 (-0.1093186E+00)
number of electron 325.9999918 magnetization
augmentation part 9.2714402 magnetization
Broyden mixing:
rms(total) = 0.23165E+00 rms(broyden)= 0.23009E+00
rms(prec ) = 0.27146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0772
2.2664 1.4259 0.9440 0.9440 0.5186 0.3643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24203.10642459
-Hartree energ DENC = -38897.26674693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80773709
PAW double counting = 34982.58193541 -34313.22594930
entropy T*S EENTRO = -0.05403519
eigenvalues EBANDS = -2593.74744530
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91620542 eV
energy without entropy = -445.86217023 energy(sigma->0) = -445.89819369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.7717328E-02 (-0.1022510E+00)
number of electron 325.9999907 magnetization
augmentation part 9.1289952 magnetization
Broyden mixing:
rms(total) = 0.28781E+00 rms(broyden)= 0.28581E+00
rms(prec ) = 0.32359E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1597
2.2580 2.2580 0.9118 0.9118 0.9325 0.5048 0.3408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24203.10642459
-Hartree energ DENC = -38895.77937779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89849102
PAW double counting = 34896.76318216 -34227.35830032
entropy T*S EENTRO = -0.04799910
eigenvalues EBANDS = -2595.38821752
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92392274 eV
energy without entropy = -445.87592364 energy(sigma->0) = -445.90792304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) :-0.5951016E-01 (-0.1720827E+00)
number of electron 325.9999921 magnetization
augmentation part 9.3260259 magnetization
Broyden mixing:
rms(total) = 0.39680E+00 rms(broyden)= 0.39433E+00
rms(prec ) = 0.45705E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1027
2.3683 2.3683 0.9107 0.9107 0.8362 0.6992 0.4272 0.3007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24203.10642459
-Hartree energ DENC = -38894.92542945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73783472
PAW double counting = 34622.14130679 -33952.61096474
entropy T*S EENTRO = -0.01473733
eigenvalues EBANDS = -2596.29974170
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98343291 eV
energy without entropy = -445.96869557 energy(sigma->0) = -445.97852046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1088351E+00 (-0.2927402E-01)
number of electron 325.9999914 magnetization
augmentation part 9.2385980 magnetization
Broyden mixing:
rms(total) = 0.82202E-01 rms(broyden)= 0.80418E-01
rms(prec ) = 0.94748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1085
2.4888 2.4888 1.0177 0.9636 0.9636 0.6592 0.6592 0.4318 0.3036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24203.10642459
-Hartree energ DENC = -38894.14078865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82463191
PAW double counting = 34596.43450106 -33926.90754975
entropy T*S EENTRO = -0.07037587
eigenvalues EBANDS = -2597.00331532
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.87459781 eV
energy without entropy = -445.80422194 energy(sigma->0) = -445.85113919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.8102877E-02 (-0.6379838E-02)
number of electron 325.9999910 magnetization
augmentation part 9.2028159 magnetization
Broyden mixing:
rms(total) = 0.73332E-01 rms(broyden)= 0.71895E-01
rms(prec ) = 0.82260E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0842
2.5829 2.5829 1.1197 0.8970 0.8970 0.7361 0.7361 0.5166 0.4654 0.3080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24203.10642459
-Hartree energ DENC = -38893.87067046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85548869
PAW double counting = 34572.54143846 -33903.00252216
entropy T*S EENTRO = -0.07368073
eigenvalues EBANDS = -2597.32105329
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88270069 eV
energy without entropy = -445.80901995 energy(sigma->0) = -445.85814044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.7248461E-03 (-0.6035252E-03)
number of electron 325.9999911 magnetization
augmentation part 9.2132961 magnetization
Broyden mixing:
rms(total) = 0.31625E-01 rms(broyden)= 0.31621E-01
rms(prec ) = 0.36345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0868
2.7130 2.4063 1.3664 0.9727 0.9727 0.9070 0.6560 0.6560 0.5680 0.4309
0.3057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24203.10642459
-Hartree energ DENC = -38893.78441562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87318166
PAW double counting = 34538.79005464 -33869.24023638
entropy T*S EENTRO = -0.07495891
eigenvalues EBANDS = -2597.43534973
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88342553 eV
energy without entropy = -445.80846663 energy(sigma->0) = -445.85843923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1617081E-02 (-0.1425674E-03)
number of electron 325.9999911 magnetization
augmentation part 9.2111376 magnetization
Broyden mixing:
rms(total) = 0.34255E-01 rms(broyden)= 0.34252E-01
rms(prec ) = 0.39702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1168
2.8052 2.1949 2.1949 0.9578 0.9578 0.7667 0.7667 0.7826 0.6107 0.6107
0.4463 0.3068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24203.10642459
-Hartree energ DENC = -38893.88020169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90538902
PAW double counting = 34535.53799771 -33865.98879985
entropy T*S EENTRO = -0.07486587
eigenvalues EBANDS = -2597.37286075
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88504262 eV
energy without entropy = -445.81017675 energy(sigma->0) = -445.86008733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2260219E-02 (-0.3022148E-03)
number of electron 325.9999912 magnetization
augmentation part 9.2247711 magnetization
Broyden mixing:
rms(total) = 0.23106E-01 rms(broyden)= 0.22713E-01
rms(prec ) = 0.27056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1456
3.0448 2.2843 2.2843 1.0178 0.8820 0.8820 0.9174 0.8155 0.8155 0.5988
0.5988 0.4446 0.3068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24203.10642459
-Hartree energ DENC = -38893.96653524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92224290
PAW double counting = 34530.02381917 -33860.47878191
entropy T*S EENTRO = -0.07641041
eigenvalues EBANDS = -2597.29993614
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88730283 eV
energy without entropy = -445.81089242 energy(sigma->0) = -445.86183270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1726933E-02 (-0.8020823E-04)
number of electron 325.9999912 magnetization
augmentation part 9.2208222 magnetization
Broyden mixing:
rms(total) = 0.60750E-02 rms(broyden)= 0.60396E-02
rms(prec ) = 0.79080E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1783
3.0922 2.4799 2.4799 1.0895 1.0895 1.0022 1.0022 0.7640 0.7640 0.6744
0.6744 0.6312 0.4458 0.3068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24203.10642459
-Hartree energ DENC = -38893.51516185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91484868
PAW double counting = 34512.62164643 -33843.07472171
entropy T*S EENTRO = -0.07633622
eigenvalues EBANDS = -2597.74760389
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88902977 eV
energy without entropy = -445.81269354 energy(sigma->0) = -445.86358436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.2074175E-02 (-0.7178641E-04)
number of electron 325.9999912 magnetization
augmentation part 9.2225044 magnetization
Broyden mixing:
rms(total) = 0.52917E-02 rms(broyden)= 0.52866E-02
rms(prec ) = 0.65107E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2406
3.9733 2.3695 2.0761 1.8859 1.0682 1.0682 0.9551 0.9551 0.7774 0.7774
0.6637 0.6637 0.6233 0.4454 0.3068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24203.10642459
-Hartree energ DENC = -38893.15034521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90750435
PAW double counting = 34513.69560028 -33844.14969583
entropy T*S EENTRO = -0.07595266
eigenvalues EBANDS = -2598.10651367
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89110394 eV
energy without entropy = -445.81515128 energy(sigma->0) = -445.86578639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1425941E-02 (-0.3037780E-04)
number of electron 325.9999912 magnetization
augmentation part 9.2185429 magnetization
Broyden mixing:
rms(total) = 0.93831E-02 rms(broyden)= 0.93131E-02
rms(prec ) = 0.10732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3059
4.1603 2.5469 2.4880 2.3161 1.0464 1.0464 1.1109 1.1109 0.7793 0.7793
0.7835 0.6863 0.6863 0.6017 0.4456 0.3068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24203.10642459
-Hartree energ DENC = -38892.97993354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91271707
PAW double counting = 34512.49118193 -33842.94442652
entropy T*S EENTRO = -0.07564957
eigenvalues EBANDS = -2598.28471805
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89252988 eV
energy without entropy = -445.81688032 energy(sigma->0) = -445.86731336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.6997615E-03 (-0.1967131E-04)
number of electron 325.9999912 magnetization
augmentation part 9.2201351 magnetization
Broyden mixing:
rms(total) = 0.14812E-02 rms(broyden)= 0.13959E-02
rms(prec ) = 0.16951E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3463
5.2303 2.9201 2.2528 2.2528 1.0865 1.0865 1.0044 1.0044 0.8073 0.8073
0.8759 0.8759 0.3068 0.4456 0.6683 0.6683 0.5941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24203.10642459
-Hartree energ DENC = -38892.93526681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91369325
PAW double counting = 34523.64750611 -33854.10107811
entropy T*S EENTRO = -0.07574197
eigenvalues EBANDS = -2598.33064090
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89322964 eV
energy without entropy = -445.81748767 energy(sigma->0) = -445.86798232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.2797329E-03 (-0.6512841E-05)
number of electron 325.9999912 magnetization
augmentation part 9.2214081 magnetization
Broyden mixing:
rms(total) = 0.45596E-02 rms(broyden)= 0.45397E-02
rms(prec ) = 0.51813E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3882
5.9470 3.0477 2.3704 1.9538 1.1821 1.1821 1.0526 1.0526 1.0424 1.0424
0.7826 0.7826 0.3068 0.4456 0.8081 0.6929 0.6929 0.6029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24203.10642459
-Hartree energ DENC = -38892.85551666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91108362
PAW double counting = 34523.03362348 -33853.48680379
entropy T*S EENTRO = -0.07590514
eigenvalues EBANDS = -2598.40828969
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89350938 eV
energy without entropy = -445.81760424 energy(sigma->0) = -445.86820766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.1661161E-03 (-0.3617312E-05)
number of electron 325.9999912 magnetization
augmentation part 9.2210372 magnetization
Broyden mixing:
rms(total) = 0.29829E-02 rms(broyden)= 0.29824E-02
rms(prec ) = 0.34040E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3739
6.2129 2.9838 2.1909 2.1909 1.3230 1.3230 1.0305 1.0305 0.9379 0.9379
0.7913 0.7913 0.3068 0.4456 0.8167 0.8167 0.6860 0.6860 0.6029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24203.10642459
-Hartree energ DENC = -38892.82401154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91099437
PAW double counting = 34523.36409147 -33853.81825588
entropy T*S EENTRO = -0.07599227
eigenvalues EBANDS = -2598.43880044
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89367549 eV
energy without entropy = -445.81768322 energy(sigma->0) = -445.86834474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6359114E-04 (-0.1477479E-05)
number of electron 325.9999912 magnetization
augmentation part 9.2201447 magnetization
Broyden mixing:
rms(total) = 0.83271E-03 rms(broyden)= 0.78557E-03
rms(prec ) = 0.93688E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4397
6.7632 3.1689 2.2764 2.2764 1.7494 1.1241 1.1241 1.1763 1.1763 1.0047
1.0047 0.7857 0.7857 0.3068 0.8303 0.8303 0.4456 0.6821 0.6821 0.6006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24203.10642459
-Hartree energ DENC = -38892.79446895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91040291
PAW double counting = 34523.09023676 -33853.54384943
entropy T*S EENTRO = -0.07592163
eigenvalues EBANDS = -2598.46843755
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89373908 eV
energy without entropy = -445.81781745 energy(sigma->0) = -445.86843187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.1046161E-03 (-0.1320814E-05)
number of electron 325.9999912 magnetization
augmentation part 9.2205012 magnetization
Broyden mixing:
rms(total) = 0.61738E-03 rms(broyden)= 0.61544E-03
rms(prec ) = 0.71378E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4745
7.2924 3.3063 2.6894 2.1627 2.0593 1.2789 1.2789 1.0488 1.0488 0.9882
0.9882 0.3068 0.7868 0.7868 0.8642 0.8642 0.4456 0.8134 0.6777 0.6777
0.5996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24203.10642459
-Hartree energ DENC = -38892.77703002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91005895
PAW double counting = 34523.49654795 -33853.94974054
entropy T*S EENTRO = -0.07590354
eigenvalues EBANDS = -2598.48607530
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89384370 eV
energy without entropy = -445.81794016 energy(sigma->0) = -445.86854252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.4228216E-04 (-0.4850455E-06)
number of electron 325.9999912 magnetization
augmentation part 9.2202204 magnetization
Broyden mixing:
rms(total) = 0.57832E-03 rms(broyden)= 0.57395E-03
rms(prec ) = 0.64647E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4662
7.5291 3.2730 2.7564 2.3870 1.7748 1.0530 1.0530 1.2579 1.2579 0.3068
1.0133 1.0133 0.7857 0.7857 0.9659 0.9659 0.4456 0.8379 0.8379 0.6782
0.6782 0.5997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24203.10642459
-Hartree energ DENC = -38892.77190821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91083584
PAW double counting = 34523.42737008 -33853.88078493
entropy T*S EENTRO = -0.07587974
eigenvalues EBANDS = -2598.49181783
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89388598 eV
energy without entropy = -445.81800625 energy(sigma->0) = -445.86859274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1047239E-04 (-0.9312773E-07)
number of electron 325.9999912 magnetization
augmentation part 9.2203198 magnetization
Broyden mixing:
rms(total) = 0.18843E-03 rms(broyden)= 0.18708E-03
rms(prec ) = 0.20895E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5034
7.5429 3.5751 2.8925 2.3686 1.6490 1.6490 1.3718 1.3718 1.1262 1.1262
0.9848 0.9848 1.0386 0.7868 0.7868 0.3068 0.8788 0.8788 0.4456 0.8573
0.6780 0.6780 0.5996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24203.10642459
-Hartree energ DENC = -38892.76908094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91078421
PAW double counting = 34523.19495074 -33853.64850141
entropy T*S EENTRO = -0.07589584
eigenvalues EBANDS = -2598.49445202
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89389645 eV
energy without entropy = -445.81800062 energy(sigma->0) = -445.86859784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.2071857E-04 (-0.3978351E-06)
number of electron 325.9999912 magnetization
augmentation part 9.2203925 magnetization
Broyden mixing:
rms(total) = 0.38058E-03 rms(broyden)= 0.37968E-03
rms(prec ) = 0.41048E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4988
7.6751 3.9527 2.9053 2.4364 1.9802 1.3162 1.3162 1.0976 1.0976 1.3943
0.9861 0.9861 0.3068 0.7877 0.7877 1.0303 0.9110 0.9110 0.4456 0.8452
0.8452 0.6782 0.6782 0.5997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24203.10642459
-Hartree energ DENC = -38892.75509054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91060330
PAW double counting = 34522.78824998 -33853.24195537
entropy T*S EENTRO = -0.07591333
eigenvalues EBANDS = -2598.50811002
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89391717 eV
energy without entropy = -445.81800384 energy(sigma->0) = -445.86861273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4214395E-05 (-0.7928525E-07)
number of electron 325.9999912 magnetization
augmentation part 9.2203925 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24203.10642459
-Hartree energ DENC = -38892.75235861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91069552
PAW double counting = 34522.87339411 -33853.32700835
entropy T*S EENTRO = -0.07590362
eigenvalues EBANDS = -2598.51103923
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89392139 eV
energy without entropy = -445.81801777 energy(sigma->0) = -445.86862018
--------------------------------------------------------------------------------------------------------
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 -89.9167 2 -89.9195 3 -89.9119 4 -89.9046 5 -90.0287
6 -90.0320 7 -89.7885 8 -90.2647 9 -89.7797 10 -90.2570
11 -89.9114 12 -89.8857 13 -89.9238 14 -89.9174 15 -90.0084
16 -90.2152 17 -90.2004 18 -89.8981 19 -90.2479 20 -89.9588
21 -90.2633 22 -89.9179 23 -89.9206 24 -89.9178 25 -89.8894
26 -89.9729 27 -90.1311 28 -89.7923 29 -90.2641 30 -89.8147
31 -90.2616 32 -89.8830 33 -89.9349 34 -89.8981 35 -89.9674
36 -90.1981 37 -90.3204 38 -89.8980 39 -90.2490 40 -89.9613
41 -90.2603 42 -90.0908 43 -76.1000 44 -76.8222 45 -77.0324
46 -77.0355 47 -76.7866 48 -76.1792 49 -77.0382 50 -77.0429
51 -76.3252 52 -76.8088 53 -77.0297 54 -77.0370 55 -76.8111
56 -76.6069 57 -77.0385 58 -77.0321 59 -40.0089 60 -40.3469
61 -40.3740 62 -39.8840 63 -39.4755 64 -40.3705 65 -40.3461
66 -39.9212 67 -39.9596 68 -40.3543 69 -40.3717 70 -39.8759
71 -40.3732 72 -40.3404 73 -37.5641 74 -68.0455 75 -80.3216
76 -79.5200 77 -80.2875 78 -79.9157 79 -77.8137 80 -79.1525
E-fermi : -0.9503 XC(G=0): -5.5284 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7388 2.00000
2 -24.2359 2.00000
3 -24.1740 2.00000
4 -23.5181 2.00000
5 -22.8175 2.00000
6 -22.0803 2.00000
7 -21.7746 2.00000
8 -21.7314 2.00000
9 -21.6464 2.00000
10 -21.2461 2.00000
11 -21.2450 2.00000
12 -21.2431 2.00000
13 -21.2371 2.00000
14 -21.0611 2.00000
15 -21.0142 2.00000
16 -20.8074 2.00000
17 -20.7469 2.00000
18 -20.6355 2.00000
19 -20.5554 2.00000
20 -20.4544 2.00000
21 -20.2555 2.00000
22 -20.0393 2.00000
23 -14.9692 2.00000
24 -12.4251 2.00000
25 -11.7327 2.00000
26 -11.4222 2.00000
27 -11.3531 2.00000
28 -10.9974 2.00000
29 -10.9317 2.00000
30 -10.7990 2.00000
31 -10.6211 2.00000
32 -10.4714 2.00000
33 -10.4642 2.00000
34 -10.3560 2.00000
35 -10.3408 2.00000
36 -10.2372 2.00000
37 -10.1598 2.00000
38 -10.1140 2.00000
39 -10.1030 2.00000
40 -10.0406 2.00000
41 -9.7311 2.00000
42 -9.7025 2.00000
43 -9.6799 2.00000
44 -9.6098 2.00000
45 -9.5411 2.00000
46 -9.3610 2.00000
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48 -9.2233 2.00000
49 -9.0797 2.00000
50 -8.8893 2.00000
51 -8.8737 2.00000
52 -8.7329 2.00000
53 -8.6866 2.00000
54 -8.5295 2.00000
55 -8.3478 2.00000
56 -8.1433 2.00000
57 -7.9193 2.00000
58 -7.8824 2.00000
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60 -7.7705 2.00000
61 -7.7056 2.00000
62 -7.6318 2.00000
63 -7.5189 2.00000
64 -7.3301 2.00000
65 -7.1780 2.00000
66 -7.0687 2.00000
67 -7.0195 2.00000
68 -6.9695 2.00000
69 -6.9110 2.00000
70 -6.9074 2.00000
71 -6.8192 2.00000
72 -6.6924 2.00000
73 -6.6246 2.00000
74 -6.5407 2.00000
75 -6.3980 2.00000
76 -6.3213 2.00000
77 -6.2997 2.00000
78 -6.2725 2.00000
79 -6.1503 2.00000
80 -5.9765 2.00000
81 -5.8943 2.00000
82 -5.8682 2.00000
83 -5.7809 2.00000
84 -5.7594 2.00000
85 -5.6387 2.00000
86 -5.5932 2.00000
87 -5.5516 2.00000
88 -5.5211 2.00000
89 -5.4907 2.00000
90 -5.2164 2.00000
91 -5.1657 2.00000
92 -5.0975 2.00000
93 -5.0755 2.00000
94 -5.0586 2.00000
95 -5.0554 2.00000
96 -5.0199 2.00000
97 -4.9437 2.00000
98 -4.8468 2.00000
99 -4.8026 2.00000
100 -4.7883 2.00000
101 -4.7695 2.00000
102 -4.7344 2.00000
103 -4.7114 2.00000
104 -4.6837 2.00000
105 -4.6582 2.00000
106 -4.6064 2.00000
107 -4.5904 2.00000
108 -4.5209 2.00000
109 -4.4904 2.00000
110 -4.4821 2.00000
111 -4.4208 2.00000
112 -4.3046 2.00000
113 -4.2927 2.00000
114 -4.2197 2.00000
115 -4.1860 2.00000
116 -4.1758 2.00000
117 -4.1474 2.00000
118 -4.1303 2.00000
119 -4.0675 2.00000
120 -3.9962 2.00000
121 -3.9618 2.00000
122 -3.8606 2.00000
123 -3.8208 2.00000
124 -3.7892 2.00000
125 -3.7103 2.00000
126 -3.7042 2.00000
127 -3.6179 2.00000
128 -3.5983 2.00000
129 -3.5509 2.00000
130 -3.5277 2.00000
131 -3.5063 2.00000
132 -3.4539 2.00000
133 -3.4408 2.00000
134 -3.3284 2.00000
135 -3.2391 2.00000
136 -3.2080 2.00000
137 -2.9547 2.00000
138 -2.6794 2.00000
139 -2.6631 2.00000
140 -2.6016 2.00000
141 -2.4898 2.00000
142 -2.4166 2.00000
143 -2.3969 2.00000
144 -2.3595 2.00000
145 -2.3544 2.00000
146 -2.3065 2.00000
147 -2.2854 2.00000
148 -2.2772 2.00000
149 -2.2410 2.00000
150 -2.1529 2.00000
151 -2.0850 2.00000
152 -2.0383 2.00000
153 -2.0275 2.00000
154 -2.0139 2.00000
155 -2.0049 2.00000
156 -1.9070 2.00000
157 -1.8485 2.00000
158 -1.7759 2.00000
159 -1.6528 2.00001
160 -1.5085 2.00057
161 -1.1065 1.96996
162 -0.9887 1.31832
163 -0.9654 1.12688
164 -0.6564 -0.05796
165 0.2437 -0.00000
166 0.5675 -0.00000
167 0.5756 -0.00000
168 0.6373 -0.00000
169 0.6413 -0.00000
170 0.6489 -0.00000
171 0.8182 -0.00000
172 0.8572 -0.00000
173 0.9042 -0.00000
174 0.9192 -0.00000
175 1.0316 -0.00000
176 1.1158 -0.00000
177 1.1734 -0.00000
178 1.3013 -0.00000
179 1.5382 -0.00000
180 1.5536 -0.00000
181 1.6469 -0.00000
182 1.6643 -0.00000
183 1.9948 -0.00000
184 2.0120 -0.00000
185 2.0719 -0.00000
186 2.1518 -0.00000
187 2.1928 -0.00000
188 2.2440 -0.00000
189 2.3304 -0.00000
190 2.3674 -0.00000
191 2.4060 -0.00000
192 2.4199 -0.00000
193 2.4653 -0.00000
194 2.4986 -0.00000
195 2.5547 -0.00000
196 2.7215 -0.00000
197 2.7406 -0.00000
198 2.7991 -0.00000
199 2.9352 -0.00000
200 3.0116 -0.00000
201 3.1052 -0.00000
202 3.1113 -0.00000
203 3.1334 -0.00000
204 3.1669 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7376 2.00000
2 -24.2355 2.00000
3 -24.1737 2.00000
4 -23.5184 2.00000
5 -22.8162 2.00000
6 -22.0793 2.00000
7 -21.6185 2.00000
8 -21.6157 2.00000
9 -21.5852 2.00000
10 -21.5828 2.00000
11 -21.4765 2.00000
12 -21.4585 2.00000
13 -20.9275 2.00000
14 -20.9253 2.00000
15 -20.8880 2.00000
16 -20.8854 2.00000
17 -20.6415 2.00000
18 -20.6301 2.00000
19 -20.6062 2.00000
20 -20.5487 2.00000
21 -20.2577 2.00000
22 -20.0392 2.00000
23 -14.9681 2.00000
24 -11.8937 2.00000
25 -11.8927 2.00000
26 -11.2553 2.00000
27 -11.2409 2.00000
28 -11.0118 2.00000
29 -11.0044 2.00000
30 -10.8889 2.00000
31 -10.8844 2.00000
32 -10.7147 2.00000
33 -10.6919 2.00000
34 -10.5757 2.00000
35 -10.5398 2.00000
36 -10.3613 2.00000
37 -10.3559 2.00000
38 -10.3226 2.00000
39 -10.3107 2.00000
40 -9.7646 2.00000
41 -9.7431 2.00000
42 -9.6449 2.00000
43 -9.6227 2.00000
44 -9.5807 2.00000
45 -9.4613 2.00000
46 -9.4553 2.00000
47 -9.4192 2.00000
48 -9.3274 2.00000
49 -9.2265 2.00000
50 -8.7329 2.00000
51 -8.6891 2.00000
52 -8.5923 2.00000
53 -8.5269 2.00000
54 -8.5088 2.00000
55 -8.4235 2.00000
56 -8.2736 2.00000
57 -8.0859 2.00000
58 -7.7246 2.00000
59 -7.6624 2.00000
60 -7.6045 2.00000
61 -7.5934 2.00000
62 -7.5005 2.00000
63 -7.4103 2.00000
64 -7.2893 2.00000
65 -7.0359 2.00000
66 -6.9288 2.00000
67 -6.8382 2.00000
68 -6.7526 2.00000
69 -6.7207 2.00000
70 -6.6469 2.00000
71 -6.4959 2.00000
72 -6.4352 2.00000
73 -6.3423 2.00000
74 -6.2205 2.00000
75 -6.1037 2.00000
76 -6.0463 2.00000
77 -6.0253 2.00000
78 -5.9876 2.00000
79 -5.9249 2.00000
80 -5.8449 2.00000
81 -5.8287 2.00000
82 -5.6899 2.00000
83 -5.6188 2.00000
84 -5.5263 2.00000
85 -5.5223 2.00000
86 -5.4472 2.00000
87 -5.4369 2.00000
88 -5.4209 2.00000
89 -5.3876 2.00000
90 -5.3177 2.00000
91 -5.2872 2.00000
92 -5.2616 2.00000
93 -5.2163 2.00000
94 -5.1740 2.00000
95 -5.0919 2.00000
96 -5.0507 2.00000
97 -5.0249 2.00000
98 -5.0019 2.00000
99 -4.9660 2.00000
100 -4.9427 2.00000
101 -4.8859 2.00000
102 -4.8309 2.00000
103 -4.7511 2.00000
104 -4.7360 2.00000
105 -4.6401 2.00000
106 -4.6255 2.00000
107 -4.5820 2.00000
108 -4.5555 2.00000
109 -4.5188 2.00000
110 -4.4795 2.00000
111 -4.4528 2.00000
112 -4.3832 2.00000
113 -4.3611 2.00000
114 -4.3306 2.00000
115 -4.2742 2.00000
116 -4.2228 2.00000
117 -4.2030 2.00000
118 -4.1390 2.00000
119 -4.1170 2.00000
120 -4.0579 2.00000
121 -4.0110 2.00000
122 -3.9760 2.00000
123 -3.9380 2.00000
124 -3.9146 2.00000
125 -3.8662 2.00000
126 -3.8340 2.00000
127 -3.7905 2.00000
128 -3.7480 2.00000
129 -3.6699 2.00000
130 -3.6354 2.00000
131 -3.4739 2.00000
132 -3.3983 2.00000
133 -3.3794 2.00000
134 -3.3591 2.00000
135 -3.3090 2.00000
136 -3.2834 2.00000
137 -3.2519 2.00000
138 -3.1592 2.00000
139 -3.1258 2.00000
140 -3.0791 2.00000
141 -3.0377 2.00000
142 -2.9786 2.00000
143 -2.9531 2.00000
144 -2.8978 2.00000
145 -2.6435 2.00000
146 -2.5588 2.00000
147 -2.4000 2.00000
148 -2.3935 2.00000
149 -2.2854 2.00000
150 -2.2640 2.00000
151 -2.2130 2.00000
152 -2.1939 2.00000
153 -2.1101 2.00000
154 -2.0971 2.00000
155 -2.0398 2.00000
156 -2.0242 2.00000
157 -1.9736 2.00000
158 -1.9307 2.00000
159 -1.8931 2.00000
160 -1.8515 2.00000
161 -1.8255 2.00000
162 -1.7221 2.00000
163 -1.6750 2.00000
164 -0.9690 1.15712
165 0.3249 -0.00000
166 0.3411 -0.00000
167 0.7782 -0.00000
168 0.7888 -0.00000
169 1.4619 -0.00000
170 1.5103 -0.00000
171 1.5574 -0.00000
172 1.5678 -0.00000
173 1.5883 -0.00000
174 1.6029 -0.00000
175 1.7152 -0.00000
176 1.7312 -0.00000
177 1.8927 -0.00000
178 1.9251 -0.00000
179 2.1390 -0.00000
180 2.1589 -0.00000
181 2.1730 -0.00000
182 2.2064 -0.00000
183 2.2944 -0.00000
184 2.3037 -0.00000
185 2.3115 -0.00000
186 2.3421 -0.00000
187 2.3531 -0.00000
188 2.3977 -0.00000
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190 2.5511 -0.00000
191 2.5776 -0.00000
192 2.6158 -0.00000
193 2.7322 -0.00000
194 2.7908 -0.00000
195 3.2410 -0.00000
196 3.2565 -0.00000
197 3.3385 -0.00000
198 3.3831 -0.00000
199 3.4195 -0.00000
200 3.4307 -0.00000
201 3.4695 -0.00000
202 3.4882 -0.00000
203 3.5604 -0.00000
204 3.6094 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.7383 2.00000
2 -24.2355 2.00000
3 -24.1736 2.00000
4 -23.5177 2.00000
5 -22.8169 2.00000
6 -22.0798 2.00000
7 -21.7573 2.00000
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9 -21.6462 2.00000
10 -21.2454 2.00000
11 -21.2449 2.00000
12 -21.2436 2.00000
13 -21.2372 2.00000
14 -21.0610 2.00000
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16 -20.7844 2.00000
17 -20.7680 2.00000
18 -20.6387 2.00000
19 -20.5521 2.00000
20 -20.4529 2.00000
21 -20.2560 2.00000
22 -20.0395 2.00000
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24 -12.1745 2.00000
25 -12.1464 2.00000
26 -11.5267 2.00000
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34 -10.3016 2.00000
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106 -4.6098 2.00000
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118 -3.9950 2.00000
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120 -3.8848 2.00000
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125 -3.5988 2.00000
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128 -3.4947 2.00000
129 -3.4852 2.00000
130 -3.4746 2.00000
131 -3.4189 2.00000
132 -3.3773 2.00000
133 -3.3312 2.00000
134 -3.1984 2.00000
135 -3.1811 2.00000
136 -3.0286 2.00000
137 -3.0049 2.00000
138 -2.9733 2.00000
139 -2.8853 2.00000
140 -2.8033 2.00000
141 -2.7560 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, 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 30433.27845-36173.68643 29943.44870 33.78948 92.92192 -20.03604
Hartree 34826.45522-29786.15188 33852.42587 -3.26719 86.90762 3.78449
E(xc) -1327.99515 -1329.52816 -1327.32994 0.24686 -0.10253 -0.29153
Local -69517.81253 61691.79595-68016.22596 -29.54589 -183.19494 6.98034
n-local 889.68209 906.79690 908.54039 -1.02133 0.70867 4.02902
augment -22.38923 -20.70962 -24.30564 -0.15156 -0.10827 1.03951
Kinetic 4566.51789 4546.19360 4500.99894 -1.60492 3.46837 4.44823
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.7066143 -20.7329901 -17.8909916 -1.5545551 0.6008511 -0.0459943
in kB -5.8705689 -15.7935043 -13.6285915 -1.1841936 0.4577027 -0.0350365
external PRESSURE = -11.7642216 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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-.413E+02 0.111E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.529E+01 0.812E+00 -.468E+01 0.324E-04 0.733E-04 0.830E-05
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.868E+00 0.471E+01 0.552E-04 -.479E-04 -.488E-04
0.393E+02 -.856E+02 -.278E+02 -.442E+02 0.867E+02 0.321E+02 0.491E+01 -.103E+01 -.430E+01 -.416E-03 -.270E-04 0.441E-03
0.975E+01 -.104E+03 0.153E+02 -.975E+01 0.109E+03 -.213E+02 0.107E+00 -.447E+01 0.581E+01 0.160E-04 0.165E-03 -.282E-03
-.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.886E+00 -.470E+01 -.108E-04 -.408E-04 0.457E-05
-.412E+02 0.110E+03 0.300E+02 0.465E+02 -.111E+03 -.347E+02 -.528E+01 0.919E+00 0.463E+01 0.593E-05 0.728E-04 0.580E-05
-.247E+02 -.123E+03 0.233E+02 0.294E+02 0.130E+03 -.236E+02 -.476E+01 -.627E+01 0.190E+00 -.122E-03 -.192E-03 0.423E-04
0.380E+02 -.852E+02 0.301E+02 -.431E+02 0.862E+02 -.344E+02 0.519E+01 -.101E+01 0.430E+01 0.328E-03 -.733E-04 0.366E-03
-.414E+02 0.111E+03 -.313E+02 0.467E+02 -.112E+03 0.360E+02 -.529E+01 0.828E+00 -.470E+01 0.328E-04 0.667E-04 0.745E-05
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.885E+00 0.470E+01 0.289E-04 -.472E-04 -.332E-04
0.320E+02 -.848E+02 -.315E+02 -.367E+02 0.858E+02 0.358E+02 0.475E+01 -.926E+00 -.434E+01 -.419E-03 -.417E-04 0.450E-03
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.531E+01 0.860E+00 -.470E+01 0.832E-05 -.461E-04 0.212E-04
-.413E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.858E+00 0.466E+01 0.169E-04 0.716E-04 -.849E-05
-.606E+00 -.558E+02 0.128E+02 0.879E+00 0.490E+02 -.140E+02 -.282E+00 0.685E+01 0.125E+01 -.174E-04 -.184E-04 0.456E-06
0.177E+02 -.595E+03 -.466E+02 -.217E+02 0.609E+03 0.456E+02 0.374E+01 -.142E+02 0.101E+01 -.198E-03 0.224E-04 -.666E-04
-.203E+03 -.825E+03 -.603E+02 0.248E+03 0.840E+03 0.533E+02 -.449E+02 -.154E+02 0.694E+01 0.610E-03 0.504E-03 -.708E-03
0.119E+03 -.865E+03 0.337E+03 -.135E+03 0.884E+03 -.374E+03 0.153E+02 -.191E+02 0.377E+02 -.124E-03 -.311E-03 0.603E-03
0.501E+02 -.806E+03 -.326E+03 -.630E+02 0.821E+03 0.369E+03 0.129E+02 -.151E+02 -.432E+02 -.258E-03 0.266E-03 -.421E-03
0.184E+03 -.770E+03 -.318E+02 -.208E+03 0.782E+03 0.402E+02 0.243E+02 -.114E+02 -.840E+01 -.240E-03 0.181E-03 0.161E-03
0.152E+02 -.825E+03 -.310E+02 -.173E+02 0.871E+03 0.391E+02 0.211E+01 -.460E+02 -.815E+01 -.896E-04 -.133E-03 -.319E-04
-.229E+03 -.687E+03 0.233E+03 0.258E+03 0.691E+03 -.247E+03 -.294E+02 -.446E+01 0.135E+02 -.307E-03 -.318E-03 0.690E-03
-----------------------------------------------------------------------------------------------
-.887E+02 0.700E+02 0.441E+02 0.114E-12 0.398E-11 -.341E-12 0.887E+02 -.700E+02 -.440E+02 -.152E-02 -.670E-03 0.234E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51041 7.80258 0.67551 0.000192 0.001670 -0.002685
6.51569 9.76053 4.81437 0.003308 -0.005447 0.006858
0.76264 7.79381 2.08417 0.000462 0.000345 0.011196
0.76445 9.71704 3.44177 -0.003297 0.000060 -0.003791
6.59602 13.75653 4.76304 -0.003863 0.082928 0.121774
0.78881 13.61863 3.30135 -0.006410 0.016077 -0.055403
6.48915 11.63203 0.72358 -0.001670 -0.011540 -0.001001
6.48278 5.82848 4.79269 0.001736 -0.003669 0.006961
0.76089 11.61728 2.07970 -0.002158 0.004804 0.016135
0.73321 5.80814 3.39859 0.002026 -0.003884 -0.006985
2.64793 16.64953 5.62955 0.521174 0.035708 -0.343468
6.51605 7.80996 6.12451 0.000280 -0.002738 -0.006256
6.50859 9.74702 10.17577 0.002350 0.003150 0.005267
0.76537 7.84554 7.53014 0.001149 0.000117 0.006305
0.77250 9.83838 8.81316 -0.007689 -0.008500 -0.003041
6.53425 13.61790 10.30426 -0.021025 -0.002465 0.011984
0.79939 13.73474 8.89904 0.020039 0.846219 -0.246686
6.52492 11.76426 6.06891 -0.007127 0.011394 -0.014887
6.48280 5.80933 10.21389 0.001457 0.000297 0.009115
0.77732 11.81794 7.47905 0.000253 -0.055296 -0.031776
0.73674 5.84078 8.83168 0.004215 -0.000651 -0.009064
2.67969 7.80348 0.67728 0.000596 -0.003165 -0.004059
2.68497 9.74196 4.80440 -0.005701 0.003676 0.003891
4.59567 7.80950 2.08429 0.000808 0.001009 0.011474
4.60411 9.73516 3.44487 0.001969 -0.012772 0.005575
2.67418 13.67544 4.71842 0.061519 0.278305 0.152677
4.64927 13.75417 3.40185 0.004481 -0.019505 -0.096110
2.71729 11.62538 0.75045 0.001670 -0.000302 -0.000594
2.64752 5.81823 4.79151 0.001611 -0.002973 0.007959
4.61534 11.69981 2.17682 0.016290 -0.039257 -0.029587
4.56573 5.82257 3.40180 0.000113 0.000483 -0.008042
2.67494 7.79742 6.12182 0.002780 0.003156 -0.010340
2.69477 9.75082 10.18290 -0.004855 0.004901 0.010113
4.59440 7.82138 7.51554 0.000525 0.002666 0.007438
4.60104 9.80162 8.79870 -0.001473 -0.002418 -0.000869
2.71657 13.60550 10.33509 0.022749 0.010906 0.006272
4.60720 13.71926 8.87104 -0.001516 -0.045459 0.019943
2.69503 11.72850 6.07391 0.002576 0.049976 -0.009333
2.65308 5.80995 10.21579 0.001103 -0.001863 0.007941
4.61020 11.77944 7.48251 0.006110 0.008102 0.013781
4.56713 5.82807 8.82824 0.003010 -0.004008 -0.009382
4.54919 16.77822 8.04538 -0.127686 0.131261 -0.004255
2.47907 14.94439 5.73214 0.286686 0.308087 -0.323273
0.86791 14.93237 2.25785 -0.010375 -0.027465 -0.001123
2.56593 4.51050 5.85451 0.001770 0.002420 -0.003815
0.64804 4.49710 2.34009 0.000520 0.000562 0.001328
2.78672 14.93353 0.50588 -0.016995 -0.013896 0.010027
0.83831 15.30576 8.45986 -0.029651 -0.726720 0.501682
2.56634 4.50582 0.44490 0.000815 0.001549 -0.003146
0.65196 4.56156 7.73568 -0.001337 0.003540 0.000893
6.69933 14.96997 5.86195 0.019104 -0.122626 -0.054726
4.73381 14.97782 2.25903 -0.040239 -0.007397 0.052729
6.39545 4.52461 5.85984 0.001729 0.000675 -0.004886
4.48331 4.51419 2.33977 0.001285 0.001531 0.002173
6.60556 14.94982 0.47118 -0.029782 -0.005278 0.023079
4.56378 15.12104 8.04961 0.042167 -0.026476 0.018670
6.39784 4.50521 0.44297 0.001041 0.003220 -0.002818
4.48105 4.54192 7.74055 0.001237 0.000921 0.001664
0.10093 15.05516 1.61121 0.012714 -0.001990 0.018653
7.15523 4.44196 6.51231 0.002236 0.000354 0.000190
1.40659 4.40746 1.68857 0.002676 -0.002187 -0.000867
2.01846 15.04956 1.16108 0.020059 -0.002290 -0.018365
0.82696 15.88336 7.65026 0.109127 -0.060516 -0.202626
7.15634 4.41277 1.09448 0.002753 -0.002878 -0.000455
1.41458 4.46321 7.08817 0.002234 -0.001366 0.000306
7.31040 15.74278 5.81093 -0.031971 0.018920 -0.067776
3.94962 15.09012 1.62963 0.021233 -0.010337 0.047213
3.32430 4.42620 6.50797 0.002589 -0.000714 -0.001589
5.24185 4.42189 1.68846 0.002348 -0.001367 -0.001970
5.84930 15.05313 1.14568 0.016239 0.009708 -0.017737
3.32513 4.41698 1.09641 0.001321 -0.001263 0.001635
5.24223 4.45241 7.09012 0.002249 -0.004045 -0.000695
3.38571 19.05346 7.00730 -0.010335 -0.011024 0.078243
3.45769 17.42971 6.93948 -0.223905 -0.026889 -0.000910
6.05714 17.24354 7.81981 -0.055924 -0.007196 -0.022600
2.05292 17.28833 4.26185 -0.134885 -0.128787 0.219218
4.13648 17.22872 9.52059 0.059716 -0.042080 0.133311
1.06813 16.78914 6.36946 -0.018897 0.044631 0.005957
3.34502 20.01456 7.17598 -0.011923 0.156911 -0.022014
4.24349 16.67022 4.91190 -0.489708 -0.589538 0.089375
-----------------------------------------------------------------------------------
total drift: 0.042946 0.002975 0.082231
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.8939213874 eV
energy without entropy= -445.8180177680 energy(sigma->0) = -445.86862018
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.930 0.062 1.715
3 0.725 0.925 0.057 1.707
4 0.723 0.934 0.062 1.719
5 0.704 0.918 0.171 1.793
6 0.712 0.924 0.153 1.789
7 0.727 0.938 0.059 1.724
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.707 0.915 0.148 1.770
11 0.596 0.880 0.443 1.919
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.726 0.921 0.056 1.703
15 0.723 0.916 0.059 1.699
16 0.718 0.904 0.153 1.776
17 0.708 0.895 0.175 1.778
18 0.727 0.918 0.055 1.701
19 0.706 0.917 0.149 1.773
20 0.726 0.914 0.054 1.694
21 0.706 0.914 0.149 1.769
22 0.725 0.925 0.057 1.706
23 0.723 0.931 0.062 1.716
24 0.725 0.924 0.057 1.705
25 0.723 0.934 0.063 1.720
26 0.707 0.922 0.175 1.804
27 0.713 0.901 0.151 1.765
28 0.727 0.938 0.059 1.723
29 0.707 0.914 0.148 1.769
30 0.729 0.925 0.057 1.711
31 0.707 0.914 0.148 1.769
32 0.725 0.928 0.057 1.710
33 0.723 0.929 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.718 0.906 0.154 1.778
37 0.707 0.902 0.175 1.784
38 0.727 0.922 0.056 1.705
39 0.706 0.917 0.149 1.773
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.629 0.955 0.486 2.070
43 1.245 2.939 0.006 4.190
44 1.247 2.937 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.936 0.009 4.193
48 1.238 2.952 0.008 4.198
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.946 0.009 4.198
52 1.246 2.939 0.009 4.194
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.934 0.009 4.192
56 1.238 2.969 0.005 4.211
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.134 0.006 0.000 0.140
63 0.135 0.006 0.000 0.142
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 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.134 0.006 0.000 0.140
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.132 0.007 0.000 0.140
74 1.012 2.072 0.006 3.090
75 1.475 3.749 0.006 5.229
76 1.474 3.748 0.005 5.227
77 1.474 3.749 0.006 5.229
78 1.471 3.745 0.003 5.220
79 1.471 3.744 0.007 5.221
80 1.478 3.708 0.004 5.190
--------------------------------------------------
tot 61.81 110.28 5.01 177.09
total amount of memory used by VASP MPI-rank0 810226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9211. 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): 837.331
User time (sec): 835.556
System time (sec): 1.776
Elapsed time (sec): 837.401
Maximum memory used (kb): 1588020.
Average memory used (kb): N/A
Minor page faults: 176168
Major page faults: 0
Voluntary context switches: 8567