./iterations/neb0_image09_iter19_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 12:19:29
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 3 2.35 2 2.35 23 2.35
5 0.861 0.543 0.440- 51 1.63 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 0.348 0.658 0.518- 76 1.62 43 1.71 74 1.73 80 1.73 78 1.78
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 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.104 0.543 0.821- 48 1.60 16 2.39 20 2.40 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 0.943- 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 15 2.39 17 2.40
21 0.096 0.231 0.815- 50 1.69 19 2.36 39 2.36 14 2.39
22 0.350 0.308 0.063- 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 0.436- 43 1.63 6 2.36 27 2.38 38 2.38
27 0.607 0.543 0.313- 52 1.67 26 2.38 5 2.38 30 2.39
28 0.355 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.462 0.201- 25 2.34 7 2.37 28 2.37 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 2.39
33 0.352 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.600 0.309 0.694- 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 2.38 36 2.39 16 2.40
38 0.352 0.463 0.560- 23 2.36 26 2.38 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 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.594 0.663 0.743- 75 1.60 77 1.60 56 1.66 74 1.69
43 0.328 0.591 0.527- 26 1.63 11 1.71
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 0.782- 63 1.01 17 1.60
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 1.63
52 0.617 0.591 0.209- 67 1.01 27 1.67
53 0.835 0.179 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 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 1.01
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 0.705- 48 1.01
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.953 0.622 0.535- 51 0.99
67 0.515 0.596 0.151- 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 0.99
74 0.449 0.688 0.642- 42 1.69 11 1.73
75 0.791 0.681 0.721- 42 1.60
76 0.266 0.682 0.393- 11 1.62
77 0.540 0.680 0.879- 42 1.60
78 0.139 0.663 0.588- 11 1.78
79 0.436 0.790 0.662- 73 0.99
80 0.555 0.658 0.454- 11 1.73
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.849564670 0.308066960 0.062369170
0.850250620 0.385379950 0.444283170
0.099512710 0.307720240 0.192358340
0.099706930 0.383673660 0.317574080
0.860698650 0.543212890 0.439630030
0.102890610 0.537739320 0.304610560
0.846857310 0.459262500 0.066741150
0.845961820 0.230109950 0.442251340
0.099294030 0.458714100 0.191993760
0.095668660 0.229307380 0.313592350
0.347988340 0.658289830 0.518218340
0.850274160 0.308351120 0.565110070
0.849315600 0.384839200 0.938994620
0.099855960 0.309748010 0.694803740
0.100740740 0.388401250 0.813205460
0.852463170 0.537650320 0.950844350
0.104240140 0.542970220 0.820831340
0.851364180 0.464515580 0.559965390
0.845972670 0.229362930 0.942510880
0.101384220 0.466508780 0.690014360
0.096137080 0.230595130 0.814917720
0.349663230 0.308094160 0.062520450
0.350316300 0.384677700 0.443317460
0.599689300 0.308335070 0.192356040
0.600803840 0.384350320 0.317914810
0.349397920 0.540382160 0.435558880
0.606891760 0.542797660 0.313359870
0.354504890 0.459024590 0.069215520
0.345485640 0.229712370 0.442146060
0.602311190 0.461807650 0.200619750
0.595802610 0.229873510 0.313881460
0.349070810 0.307878580 0.564860410
0.351575410 0.384987510 0.939669390
0.599534230 0.308807300 0.693502110
0.600365550 0.386994450 0.811929360
0.354495820 0.537199830 0.953621620
0.601239110 0.541581510 0.818796840
0.351747020 0.463190510 0.560492730
0.346212180 0.229378220 0.942673420
0.601627780 0.465097720 0.690554230
0.595989420 0.230092950 0.814600620
0.593563740 0.662506400 0.742848650
0.327602640 0.591016060 0.526800340
0.113225570 0.589536150 0.208412440
0.334833800 0.178088530 0.540233010
0.084552520 0.177547780 0.215927270
0.363565790 0.589601680 0.046677000
0.109321900 0.603898740 0.781512050
0.334873520 0.177886670 0.041050840
0.085039930 0.180085320 0.713808520
0.873901330 0.591016330 0.540556990
0.617297300 0.591417720 0.208949770
0.834575970 0.178636010 0.540713370
0.585042040 0.178213210 0.215901850
0.861854610 0.590252650 0.043516830
0.595699700 0.596921990 0.742835470
0.834875720 0.177869520 0.040876850
0.584740700 0.179312030 0.714257320
0.013211490 0.594425590 0.148832750
0.933725570 0.175378760 0.600935280
0.183556240 0.174008120 0.155809540
0.263444140 0.594207670 0.107066200
0.107578910 0.626900080 0.705387730
0.933868370 0.174213490 0.100993490
0.184586400 0.176199670 0.654072770
0.953462240 0.621618550 0.535445770
0.515429040 0.595762600 0.150578790
0.433812480 0.174760020 0.600527940
0.684027040 0.174569910 0.155787730
0.763369290 0.594377230 0.105632710
0.433894410 0.174380780 0.101178070
0.684085050 0.175773890 0.654242820
0.441900980 0.752093760 0.646878180
0.448781820 0.688336150 0.642166750
0.790609320 0.680770460 0.721308510
0.265560430 0.682349410 0.392751680
0.540283120 0.680244410 0.879233830
0.138565640 0.663052350 0.587680300
0.436262060 0.790475150 0.662088000
0.554595610 0.658046390 0.454362650
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)
0.84956467 0.30806696 0.06236917
0.85025062 0.38537995 0.44428317
0.09951271 0.30772024 0.19235834
0.09970693 0.38367366 0.31757408
0.86069865 0.54321289 0.43963003
0.10289061 0.53773932 0.30461056
0.84685731 0.45926250 0.06674115
0.84596182 0.23010995 0.44225134
0.09929403 0.45871410 0.19199376
0.09566866 0.22930738 0.31359235
0.34798834 0.65828983 0.51821834
0.85027416 0.30835112 0.56511007
0.84931560 0.38483920 0.93899462
0.09985596 0.30974801 0.69480374
0.10074074 0.38840125 0.81320546
0.85246317 0.53765032 0.95084435
0.10424014 0.54297022 0.82083134
0.85136418 0.46451558 0.55996539
0.84597267 0.22936293 0.94251088
0.10138422 0.46650878 0.69001436
0.09613708 0.23059513 0.81491772
0.34966323 0.30809416 0.06252045
0.35031630 0.38467770 0.44331746
0.59968930 0.30833507 0.19235604
0.60080384 0.38435032 0.31791481
0.34939792 0.54038216 0.43555888
0.60689176 0.54279766 0.31335987
0.35450489 0.45902459 0.06921552
0.34548564 0.22971237 0.44214606
0.60231119 0.46180765 0.20061975
0.59580261 0.22987351 0.31388146
0.34907081 0.30787858 0.56486041
0.35157541 0.38498751 0.93966939
0.59953423 0.30880730 0.69350211
0.60036555 0.38699445 0.81192936
0.35449582 0.53719983 0.95362162
0.60123911 0.54158151 0.81879684
0.35174702 0.46319051 0.56049273
0.34621218 0.22937822 0.94267342
0.60162778 0.46509772 0.69055423
0.59598942 0.23009295 0.81460062
0.59356374 0.66250640 0.74284865
0.32760264 0.59101606 0.52680034
0.11322557 0.58953615 0.20841244
0.33483380 0.17808853 0.54023301
0.08455252 0.17754778 0.21592727
0.36356579 0.58960168 0.04667700
0.10932190 0.60389874 0.78151205
0.33487352 0.17788667 0.04105084
0.08503993 0.18008532 0.71380852
0.87390133 0.59101633 0.54055699
0.61729730 0.59141772 0.20894977
0.83457597 0.17863601 0.54071337
0.58504204 0.17821321 0.21590185
0.86185461 0.59025265 0.04351683
0.59569970 0.59692199 0.74283547
0.83487572 0.17786952 0.04087685
0.58474070 0.17931203 0.71425732
0.01321149 0.59442559 0.14883275
0.93372557 0.17537876 0.60093528
0.18355624 0.17400812 0.15580954
0.26344414 0.59420767 0.10706620
0.10757891 0.62690008 0.70538773
0.93386837 0.17421349 0.10099349
0.18458640 0.17619967 0.65407277
0.95346224 0.62161855 0.53544577
0.51542904 0.59576260 0.15057879
0.43381248 0.17476002 0.60052794
0.68402704 0.17456991 0.15578773
0.76336929 0.59437723 0.10563271
0.43389441 0.17438078 0.10117807
0.68408505 0.17577389 0.65424282
0.44190098 0.75209376 0.64687818
0.44878182 0.68833615 0.64216675
0.79060932 0.68077046 0.72130851
0.26556043 0.68234941 0.39275168
0.54028312 0.68024441 0.87923383
0.13856564 0.66305235 0.58768030
0.43626206 0.79047515 0.66208800
0.55459561 0.65804639 0.45436265
position of ions in cartesian coordinates (Angst):
6.51029902 7.80216544 0.67591091
6.51555553 9.76020969 4.81481223
0.76257585 7.79338434 2.08463734
0.76406418 9.71699585 3.44163287
6.59561982 13.75751829 4.76438494
0.78846103 13.61889357 3.30114384
6.48955225 11.63137393 0.72329120
6.48269002 5.82781062 4.79279276
0.76090008 11.61748504 2.08068630
0.73311851 5.80748457 3.39848183
2.66666945 16.67197989 5.61606689
6.51573592 7.80936214 6.12424476
6.50839037 9.74651455 10.17612884
0.76520621 7.84474005 7.52976878
0.77198636 9.83672774 8.81291900
6.53251052 13.61663953 10.30454744
0.79880262 13.75137239 8.89556265
6.52408885 11.76441448 6.06849052
6.48277317 5.80889144 10.21423546
0.77691742 11.81489466 7.47786502
0.73670806 5.84009838 8.83147521
2.67950430 7.80285431 0.67755037
2.68450884 9.74242437 4.80434658
4.59547907 7.80895565 2.08461242
4.60401991 9.73413307 3.44532545
2.67747120 13.68582666 4.72026483
4.65067225 13.74700210 3.39596238
2.71660642 11.62534857 0.75010659
2.64749101 5.81774143 4.79165181
4.61557088 11.69583291 2.17416839
4.56569498 5.82182249 3.40161499
2.67496452 7.79739449 6.12153913
2.69415752 9.75027068 10.18344149
4.59429076 7.82091544 7.51566268
4.60066125 9.80109884 8.79908958
2.71653692 13.60523033 10.33464544
4.60735542 13.71620164 8.87351424
2.69547259 11.73085549 6.07420544
2.65305856 5.80927868 10.21599695
4.61033384 11.77915788 7.48371573
4.56712652 5.82738007 8.82803872
4.54853830 16.77876959 8.05044396
2.51045179 14.96819094 5.70907225
0.86765887 14.93071044 2.25861980
2.56586489 4.51030573 5.85464559
0.64793442 4.49661059 2.34005997
2.78604101 14.93237007 0.50585079
0.83774465 15.29446027 8.46944928
2.56616927 4.50519338 0.44487863
0.65166949 4.56087683 7.73572852
6.69679328 14.96819778 5.85815665
4.73041094 14.97836346 2.26444298
6.39543912 4.52417132 5.85985138
4.48323566 4.51346340 2.33978448
6.60447806 14.94885666 0.47160320
4.56490637 15.11776570 8.05030113
6.39773613 4.50475904 0.44299305
4.48092646 4.54129233 7.74059228
0.10124097 15.05454138 1.61293921
7.15523242 4.44167755 6.51249187
1.40660982 4.40696445 1.68854850
2.01879879 15.04902229 1.16030425
0.82438795 15.87699681 7.64447023
7.15632671 4.41216569 1.09449271
1.41450404 4.46246808 7.08835667
7.30647649 15.74323572 5.80276503
3.94978428 15.08840276 1.63186150
3.32434842 4.42600722 6.50807742
5.24176761 4.42119245 1.68831213
5.84977521 15.05331660 1.14476914
3.32497625 4.41640251 1.09649305
5.24221215 4.45168469 7.09019954
3.38633140 19.04767698 7.01038702
3.43905996 17.43293900 6.95932803
6.05851828 17.24132882 7.81700786
2.03501613 17.28131763 4.25635207
4.14024358 17.22800598 9.52848562
1.06184236 16.79259643 6.36884421
3.34311979 20.01973174 7.17521980
4.24992162 16.66581448 4.92404617
--------------------------------------------------------------------------------------------------------
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 810223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9208. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2358
Maximum index for augmentation-charges 4213 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2096000E+04 (-0.1161081E+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 = 24187.74471280
-Hartree energ DENC = -38363.99497201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20302773
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00391284
eigenvalues EBANDS = -538.03618459
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.00002398 eV
energy without entropy = 2096.00393682 energy(sigma->0) = 2096.00132826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2237958E+04 (-0.2149206E+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 = 24187.74471280
-Hartree energ DENC = -38363.99497201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20302773
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02170737
eigenvalues EBANDS = -2776.02024907
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.95842029 eV
energy without entropy = -141.98012766 energy(sigma->0) = -141.96565608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3243655E+03 (-0.3209466E+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 = 24187.74471280
-Hartree energ DENC = -38363.99497201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20302773
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01421189
eigenvalues EBANDS = -3100.34984694
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.32393742 eV
energy without entropy = -466.30972553 energy(sigma->0) = -466.31920012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1273543E+02 (-0.1268569E+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 = 24187.74471280
-Hartree energ DENC = -38363.99497201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20302773
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01603685
eigenvalues EBANDS = -3113.08344722
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.05936266 eV
energy without entropy = -479.04332581 energy(sigma->0) = -479.05401704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4548625E+00 (-0.4546233E+00)
number of electron 325.9999917 magnetization
augmentation part 12.1972648 magnetization
Broyden mixing:
rms(total) = 0.42671E+01 rms(broyden)= 0.42638E+01
rms(prec ) = 0.44509E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24187.74471280
-Hartree energ DENC = -38363.99497201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20302773
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01609154
eigenvalues EBANDS = -3113.53825508
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.51422521 eV
energy without entropy = -479.49813367 energy(sigma->0) = -479.50886136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3224036E+02 (-0.1429718E+02)
number of electron 325.9999928 magnetization
augmentation part 9.4290667 magnetization
Broyden mixing:
rms(total) = 0.27043E+01 rms(broyden)= 0.27024E+01
rms(prec ) = 0.27645E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9088
0.9088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24187.74471280
-Hartree energ DENC = -38768.68862555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.40619389
PAW double counting = 19888.61931681 -19219.61690005
entropy T*S EENTRO = 0.00780485
eigenvalues EBANDS = -2696.62824169
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.27386472 eV
energy without entropy = -447.28166957 energy(sigma->0) = -447.27646634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1578043E+01 (-0.7017225E+01)
number of electron 325.9999936 magnetization
augmentation part 9.1002106 magnetization
Broyden mixing:
rms(total) = 0.13595E+01 rms(broyden)= 0.13576E+01
rms(prec ) = 0.14263E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9965
1.1977 0.7953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24187.74471280
-Hartree energ DENC = -38822.31703915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.38518057
PAW double counting = 26846.90656541 -26177.90365396
entropy T*S EENTRO = -0.01229993
eigenvalues EBANDS = -2648.53724730
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.85190734 eV
energy without entropy = -448.83960742 energy(sigma->0) = -448.84780737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) : 0.2440353E+01 (-0.7914120E+00)
number of electron 325.9999930 magnetization
augmentation part 9.0329959 magnetization
Broyden mixing:
rms(total) = 0.95570E+00 rms(broyden)= 0.95344E+00
rms(prec ) = 0.10277E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0294
1.3545 1.2258 0.5078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24187.74471280
-Hartree energ DENC = -38830.55355525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.94943922
PAW double counting = 30778.89167441 -30109.48877193
entropy T*S EENTRO = -0.00541767
eigenvalues EBANDS = -2640.83151043
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.41155464 eV
energy without entropy = -446.40613697 energy(sigma->0) = -446.40974875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.5282314E+00 (-0.2090288E+01)
number of electron 325.9999936 magnetization
augmentation part 9.4122850 magnetization
Broyden mixing:
rms(total) = 0.53591E+00 rms(broyden)= 0.53217E+00
rms(prec ) = 0.61813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1463
2.2274 0.9662 0.9662 0.4254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24187.74471280
-Hartree energ DENC = -38848.00886415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.36583803
PAW double counting = 32912.20652910 -32242.64858752
entropy T*S EENTRO = -0.00716278
eigenvalues EBANDS = -2625.47412570
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.93978602 eV
energy without entropy = -446.93262324 energy(sigma->0) = -446.93739843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) : 0.1021248E+01 (-0.8523885E-01)
number of electron 325.9999932 magnetization
augmentation part 9.2272498 magnetization
Broyden mixing:
rms(total) = 0.20355E+00 rms(broyden)= 0.20128E+00
rms(prec ) = 0.21894E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1419
2.2907 1.0442 1.0442 0.9260 0.4042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24187.74471280
-Hartree energ DENC = -38878.03534344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40745780
PAW double counting = 34955.82932172 -34286.53114084
entropy T*S EENTRO = -0.06419508
eigenvalues EBANDS = -2597.15122470
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91853752 eV
energy without entropy = -445.85434245 energy(sigma->0) = -445.89713917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3122849E-01 (-0.8376752E-01)
number of electron 325.9999935 magnetization
augmentation part 9.2552731 magnetization
Broyden mixing:
rms(total) = 0.18112E+00 rms(broyden)= 0.18015E+00
rms(prec ) = 0.21284E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1022
2.2387 1.5594 0.9385 0.9385 0.5522 0.3861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24187.74471280
-Hartree energ DENC = -38881.84397655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85983460
PAW double counting = 35033.74000825 -34364.40427666
entropy T*S EENTRO = -0.06305214
eigenvalues EBANDS = -2593.86489053
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94976602 eV
energy without entropy = -445.88671388 energy(sigma->0) = -445.92874864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2218035E-01 (-0.8309185E-01)
number of electron 325.9999931 magnetization
augmentation part 9.1291076 magnetization
Broyden mixing:
rms(total) = 0.29631E+00 rms(broyden)= 0.29466E+00
rms(prec ) = 0.33463E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1795
2.3031 2.3031 0.9230 0.9230 0.9365 0.5117 0.3560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24187.74471280
-Hartree energ DENC = -38880.34269889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93928652
PAW double counting = 34929.74683642 -34260.34458505
entropy T*S EENTRO = -0.04947419
eigenvalues EBANDS = -2595.54789819
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97194637 eV
energy without entropy = -445.92247217 energy(sigma->0) = -445.95545497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2408
total energy-change (2. order) :-0.8821147E-01 (-0.2038887E+00)
number of electron 325.9999937 magnetization
augmentation part 9.3380999 magnetization
Broyden mixing:
rms(total) = 0.43256E+00 rms(broyden)= 0.42997E+00
rms(prec ) = 0.49807E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0992
2.3536 2.3536 0.9130 0.9130 0.8470 0.6862 0.4287 0.2989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24187.74471280
-Hartree energ DENC = -38879.30519420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75145047
PAW double counting = 34647.57478130 -33978.04704647
entropy T*S EENTRO = 0.00253788
eigenvalues EBANDS = -2596.66327380
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.06015783 eV
energy without entropy = -446.06269571 energy(sigma->0) = -446.06100379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1385005E+00 (-0.1991824E-01)
number of electron 325.9999934 magnetization
augmentation part 9.2546986 magnetization
Broyden mixing:
rms(total) = 0.12363E+00 rms(broyden)= 0.12269E+00
rms(prec ) = 0.14329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1006
2.4714 2.4714 1.0206 0.9735 0.9735 0.6193 0.6193 0.4448 0.3119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24187.74471280
-Hartree energ DENC = -38878.69446545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85406465
PAW double counting = 34654.70568612 -33985.19106020
entropy T*S EENTRO = -0.06787397
eigenvalues EBANDS = -2597.15459550
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92165734 eV
energy without entropy = -445.85378337 energy(sigma->0) = -445.89903268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.1598516E-02 (-0.8541687E-02)
number of electron 325.9999933 magnetization
augmentation part 9.2141163 magnetization
Broyden mixing:
rms(total) = 0.45290E-01 rms(broyden)= 0.42805E-01
rms(prec ) = 0.49040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0880
2.5864 2.5864 1.1272 0.9283 0.9283 0.7041 0.7041 0.5289 0.4705 0.3155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24187.74471280
-Hartree energ DENC = -38878.48333777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88662276
PAW double counting = 34636.86542799 -33967.34106402
entropy T*S EENTRO = -0.07673752
eigenvalues EBANDS = -2597.40075431
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92325585 eV
energy without entropy = -445.84651833 energy(sigma->0) = -445.89767668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.3786154E-02 (-0.5804688E-03)
number of electron 325.9999933 magnetization
augmentation part 9.2213216 magnetization
Broyden mixing:
rms(total) = 0.14675E-01 rms(broyden)= 0.14656E-01
rms(prec ) = 0.17938E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0897
2.6879 2.3248 1.4727 0.9877 0.9877 0.9026 0.6503 0.6503 0.5674 0.4424
0.3133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24187.74471280
-Hartree energ DENC = -38878.24896313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90248224
PAW double counting = 34593.68543666 -33924.14703371
entropy T*S EENTRO = -0.07684604
eigenvalues EBANDS = -2597.66870503
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92704201 eV
energy without entropy = -445.85019597 energy(sigma->0) = -445.90142666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.2543145E-02 (-0.1786155E-03)
number of electron 325.9999933 magnetization
augmentation part 9.2100438 magnetization
Broyden mixing:
rms(total) = 0.47789E-01 rms(broyden)= 0.47684E-01
rms(prec ) = 0.55052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1253
2.7893 2.2315 2.2315 0.9796 0.9796 0.7483 0.7483 0.8258 0.5929 0.5929
0.4691 0.3151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24187.74471280
-Hartree energ DENC = -38878.34523721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94287757
PAW double counting = 34596.05942268 -33926.52439829
entropy T*S EENTRO = -0.07599066
eigenvalues EBANDS = -2597.61284626
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92958515 eV
energy without entropy = -445.85359449 energy(sigma->0) = -445.90425493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1517632E-02 (-0.3489443E-03)
number of electron 325.9999933 magnetization
augmentation part 9.2255283 magnetization
Broyden mixing:
rms(total) = 0.18099E-01 rms(broyden)= 0.17576E-01
rms(prec ) = 0.21332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1352
3.0171 2.3989 2.0305 1.1464 0.9014 0.9014 0.7844 0.7844 0.8069 0.6042
0.6042 0.4634 0.3150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24187.74471280
-Hartree energ DENC = -38878.41877562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95863388
PAW double counting = 34587.97645095 -33918.44375063
entropy T*S EENTRO = -0.07724516
eigenvalues EBANDS = -2597.55300322
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93110279 eV
energy without entropy = -445.85385763 energy(sigma->0) = -445.90535440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1879823E-02 (-0.7159560E-04)
number of electron 325.9999933 magnetization
augmentation part 9.2270607 magnetization
Broyden mixing:
rms(total) = 0.17998E-01 rms(broyden)= 0.17982E-01
rms(prec ) = 0.21255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1628
3.1385 2.3703 2.3703 1.0415 1.0415 1.0256 1.0256 0.7544 0.7544 0.7169
0.7169 0.5410 0.4667 0.3150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24187.74471280
-Hartree energ DENC = -38877.93604596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94427812
PAW double counting = 34563.79713860 -33894.25957176
entropy T*S EENTRO = -0.07743787
eigenvalues EBANDS = -2598.02793075
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93298261 eV
energy without entropy = -445.85554474 energy(sigma->0) = -445.90716998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.1587717E-02 (-0.7046743E-04)
number of electron 325.9999933 magnetization
augmentation part 9.2238850 magnetization
Broyden mixing:
rms(total) = 0.31679E-02 rms(broyden)= 0.29389E-02
rms(prec ) = 0.40376E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2372
3.9353 2.3745 2.2415 1.7062 1.0762 1.0762 0.9543 0.9543 0.7608 0.7608
0.6878 0.6878 0.5617 0.4647 0.3150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24187.74471280
-Hartree energ DENC = -38877.65389939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94407660
PAW double counting = 34566.94066490 -33897.40594580
entropy T*S EENTRO = -0.07723484
eigenvalues EBANDS = -2598.30881881
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93457033 eV
energy without entropy = -445.85733549 energy(sigma->0) = -445.90882538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1747680E-02 (-0.2787615E-04)
number of electron 325.9999933 magnetization
augmentation part 9.2225345 magnetization
Broyden mixing:
rms(total) = 0.39157E-02 rms(broyden)= 0.38747E-02
rms(prec ) = 0.44638E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3084
4.2512 2.9452 2.2300 2.2300 1.0439 1.0439 1.0098 1.0098 0.7571 0.7571
0.8811 0.7183 0.7183 0.5579 0.4652 0.3150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24187.74471280
-Hartree energ DENC = -38877.40119725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94325041
PAW double counting = 34567.85891679 -33898.32333972
entropy T*S EENTRO = -0.07709945
eigenvalues EBANDS = -2598.56343579
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93631801 eV
energy without entropy = -445.85921855 energy(sigma->0) = -445.91061819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.8727728E-03 (-0.1301159E-04)
number of electron 325.9999933 magnetization
augmentation part 9.2217835 magnetization
Broyden mixing:
rms(total) = 0.48853E-02 rms(broyden)= 0.48792E-02
rms(prec ) = 0.56562E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3384
5.1090 2.9520 2.3001 2.3001 1.0902 1.0902 0.9724 0.9724 0.7697 0.7697
0.3150 0.8535 0.8535 0.4650 0.6901 0.6901 0.5603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24187.74471280
-Hartree energ DENC = -38877.29941219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94364193
PAW double counting = 34578.04183588 -33908.50670715
entropy T*S EENTRO = -0.07693045
eigenvalues EBANDS = -2598.66620581
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93719078 eV
energy without entropy = -445.86026033 energy(sigma->0) = -445.91154730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.2582326E-03 (-0.6222821E-05)
number of electron 325.9999933 magnetization
augmentation part 9.2231888 magnetization
Broyden mixing:
rms(total) = 0.16631E-02 rms(broyden)= 0.16146E-02
rms(prec ) = 0.18649E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3611
5.5553 3.2386 2.3944 1.9327 1.0672 1.0672 1.1413 1.0520 1.0520 0.7602
0.7602 0.8025 0.8025 0.8451 0.6843 0.4650 0.5638 0.3150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24187.74471280
-Hartree energ DENC = -38877.25606546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94298601
PAW double counting = 34578.14861614 -33908.61248032
entropy T*S EENTRO = -0.07702256
eigenvalues EBANDS = -2598.71006983
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93744901 eV
energy without entropy = -445.86042645 energy(sigma->0) = -445.91177483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.1736811E-03 (-0.3659980E-05)
number of electron 325.9999933 magnetization
augmentation part 9.2239976 magnetization
Broyden mixing:
rms(total) = 0.50704E-02 rms(broyden)= 0.50573E-02
rms(prec ) = 0.57975E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3753
6.2114 2.9913 2.2241 2.2241 1.2583 1.2583 1.0866 1.0866 0.9160 0.9160
0.3150 0.7666 0.7666 0.4650 0.8328 0.8328 0.5620 0.7082 0.7082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24187.74471280
-Hartree energ DENC = -38877.25718455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94377320
PAW double counting = 34579.30282474 -33909.76772748
entropy T*S EENTRO = -0.07715019
eigenvalues EBANDS = -2598.70874541
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93762269 eV
energy without entropy = -445.86047250 energy(sigma->0) = -445.91190596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.6094023E-04 (-0.2543473E-05)
number of electron 325.9999933 magnetization
augmentation part 9.2226720 magnetization
Broyden mixing:
rms(total) = 0.65527E-03 rms(broyden)= 0.57440E-03
rms(prec ) = 0.66986E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4346
6.7980 3.2134 2.3533 2.0721 2.0721 1.0979 1.0979 0.9977 0.9977 1.0316
1.0316 0.7593 0.7593 0.3150 0.4650 0.8060 0.8060 0.5615 0.7285 0.7285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24187.74471280
-Hartree energ DENC = -38877.21639388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94315756
PAW double counting = 34577.51381204 -33907.97824398
entropy T*S EENTRO = -0.07717586
eigenvalues EBANDS = -2598.74942652
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93768363 eV
energy without entropy = -445.86050777 energy(sigma->0) = -445.91195835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.1013144E-03 (-0.1111403E-05)
number of electron 325.9999933 magnetization
augmentation part 9.2230993 magnetization
Broyden mixing:
rms(total) = 0.11988E-02 rms(broyden)= 0.11981E-02
rms(prec ) = 0.13889E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4634
7.2227 3.2651 2.5837 2.1837 2.1837 1.1656 1.1656 1.1541 1.1541 1.0012
1.0012 0.7625 0.7625 0.3150 0.8253 0.8253 0.4650 0.5610 0.7127 0.7127
0.7095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24187.74471280
-Hartree energ DENC = -38877.19506303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94206007
PAW double counting = 34577.68347662 -33908.14769346
entropy T*S EENTRO = -0.07716163
eigenvalues EBANDS = -2598.76999053
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93778495 eV
energy without entropy = -445.86062332 energy(sigma->0) = -445.91206440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.4153317E-04 (-0.5558596E-06)
number of electron 325.9999933 magnetization
augmentation part 9.2229201 magnetization
Broyden mixing:
rms(total) = 0.28597E-03 rms(broyden)= 0.27582E-03
rms(prec ) = 0.30792E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4439
7.3863 3.2468 2.6358 2.1879 2.1879 1.1778 1.1778 1.1254 1.1254 1.0024
1.0024 0.3150 0.7606 0.7606 0.8293 0.8293 0.4650 0.5613 0.7800 0.7800
0.7146 0.7146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24187.74471280
-Hartree energ DENC = -38877.18813357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94263347
PAW double counting = 34577.58669773 -33908.05087645
entropy T*S EENTRO = -0.07712426
eigenvalues EBANDS = -2598.77761041
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93782648 eV
energy without entropy = -445.86070222 energy(sigma->0) = -445.91211839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1198941E-04 (-0.9705139E-07)
number of electron 325.9999933 magnetization
augmentation part 9.2229626 magnetization
Broyden mixing:
rms(total) = 0.42057E-03 rms(broyden)= 0.42043E-03
rms(prec ) = 0.48833E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4748
7.5341 3.3620 2.9568 2.3409 1.3134 1.3134 1.5311 1.5311 1.2140 1.2140
0.9746 0.9746 0.3150 0.7621 0.7621 0.8732 0.8732 0.4650 0.8815 0.5611
0.7172 0.7172 0.7321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24187.74471280
-Hartree energ DENC = -38877.19071202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94298234
PAW double counting = 34577.56436796 -33908.02868902
entropy T*S EENTRO = -0.07713225
eigenvalues EBANDS = -2598.77524247
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93783847 eV
energy without entropy = -445.86070622 energy(sigma->0) = -445.91212772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1994824E-04 (-0.1835145E-06)
number of electron 325.9999933 magnetization
augmentation part 9.2227018 magnetization
Broyden mixing:
rms(total) = 0.41390E-03 rms(broyden)= 0.40961E-03
rms(prec ) = 0.47655E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4753
7.6641 3.6581 2.8377 2.3491 1.8902 1.2692 1.2692 1.1579 1.1579 1.3183
1.3183 0.9860 0.9860 0.3150 0.7626 0.7626 0.4650 0.8452 0.8452 0.5611
0.7837 0.7837 0.7104 0.7104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24187.74471280
-Hartree energ DENC = -38877.18410550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94329656
PAW double counting = 34577.50071404 -33907.96525714
entropy T*S EENTRO = -0.07713283
eigenvalues EBANDS = -2598.78196057
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93785842 eV
energy without entropy = -445.86072559 energy(sigma->0) = -445.91214748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7229064E-05 (-0.7373293E-07)
number of electron 325.9999933 magnetization
augmentation part 9.2227018 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24187.74471280
-Hartree energ DENC = -38877.17862715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94307762
PAW double counting = 34577.38181827 -33907.84635679
entropy T*S EENTRO = -0.07713377
eigenvalues EBANDS = -2598.78723084
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93786565 eV
energy without entropy = -445.86073188 energy(sigma->0) = -445.91215439
--------------------------------------------------------------------------------------------------------
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 -89.9140 2 -89.9176 3 -89.9103 4 -89.9041 5 -90.0365
6 -90.0448 7 -89.7908 8 -90.2627 9 -89.7849 10 -90.2554
11 -89.8962 12 -89.8841 13 -89.9214 14 -89.9144 15 -90.0043
16 -90.2163 17 -90.1782 18 -89.8944 19 -90.2457 20 -89.9506
21 -90.2606 22 -89.9155 23 -89.9214 24 -89.9145 25 -89.8874
26 -89.9734 27 -90.1301 28 -89.7947 29 -90.2627 30 -89.8147
31 -90.2592 32 -89.8826 33 -89.9333 34 -89.8965 35 -89.9656
36 -90.1981 37 -90.3195 38 -89.8955 39 -90.2469 40 -89.9594
41 -90.2584 42 -90.0992 43 -76.0837 44 -76.8381 45 -77.0324
46 -77.0352 47 -76.7948 48 -76.2887 49 -77.0374 50 -77.0418
51 -76.3579 52 -76.8171 53 -77.0288 54 -77.0357 55 -76.8259
56 -76.5962 57 -77.0375 58 -77.0318 59 -40.0353 60 -40.3446
61 -40.3726 62 -39.9087 63 -39.3591 64 -40.3688 65 -40.3445
66 -39.9178 67 -39.9818 68 -40.3532 69 -40.3694 70 -39.9131
71 -40.3715 72 -40.3394 73 -37.3962 74 -67.9904 75 -80.3226
76 -79.5920 77 -80.2726 78 -79.7777 79 -77.7513 80 -79.2076
E-fermi : -0.9447 XC(G=0): -5.5288 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7231 2.00000
2 -24.2243 2.00000
3 -24.1260 2.00000
4 -23.4524 2.00000
5 -22.9387 2.00000
6 -21.9678 2.00000
7 -21.7741 2.00000
8 -21.7308 2.00000
9 -21.6624 2.00000
10 -21.2456 2.00000
11 -21.2443 2.00000
12 -21.2425 2.00000
13 -21.2368 2.00000
14 -21.0795 2.00000
15 -21.0333 2.00000
16 -20.8068 2.00000
17 -20.7464 2.00000
18 -20.6351 2.00000
19 -20.5797 2.00000
20 -20.4824 2.00000
21 -20.3807 2.00000
22 -20.0432 2.00000
23 -14.9250 2.00000
24 -12.4231 2.00000
25 -11.7303 2.00000
26 -11.4195 2.00000
27 -11.3516 2.00000
28 -10.9957 2.00000
29 -10.9312 2.00000
30 -10.7977 2.00000
31 -10.6217 2.00000
32 -10.4700 2.00000
33 -10.4628 2.00000
34 -10.3552 2.00000
35 -10.3397 2.00000
36 -10.2385 2.00000
37 -10.1635 2.00000
38 -10.1177 2.00000
39 -10.1065 2.00000
40 -10.0426 2.00000
41 -9.7322 2.00000
42 -9.7074 2.00000
43 -9.6831 2.00000
44 -9.6157 2.00000
45 -9.5410 2.00000
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47 -9.2584 2.00000
48 -9.2230 2.00000
49 -9.0875 2.00000
50 -8.8902 2.00000
51 -8.8778 2.00000
52 -8.7327 2.00000
53 -8.6836 2.00000
54 -8.5320 2.00000
55 -8.3474 2.00000
56 -8.1415 2.00000
57 -7.9171 2.00000
58 -7.8825 2.00000
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60 -7.7644 2.00000
61 -7.7039 2.00000
62 -7.6362 2.00000
63 -7.5120 2.00000
64 -7.3159 2.00000
65 -7.1741 2.00000
66 -7.0687 2.00000
67 -7.0217 2.00000
68 -6.9696 2.00000
69 -6.9093 2.00000
70 -6.9058 2.00000
71 -6.8175 2.00000
72 -6.6868 2.00000
73 -6.6191 2.00000
74 -6.5436 2.00000
75 -6.3800 2.00000
76 -6.3202 2.00000
77 -6.2904 2.00000
78 -6.2632 2.00000
79 -6.1512 2.00000
80 -5.9348 2.00000
81 -5.8978 2.00000
82 -5.8705 2.00000
83 -5.7799 2.00000
84 -5.7590 2.00000
85 -5.6384 2.00000
86 -5.5927 2.00000
87 -5.5591 2.00000
88 -5.5210 2.00000
89 -5.4909 2.00000
90 -5.2116 2.00000
91 -5.1456 2.00000
92 -5.1011 2.00000
93 -5.0846 2.00000
94 -5.0592 2.00000
95 -5.0558 2.00000
96 -5.0101 2.00000
97 -4.9426 2.00000
98 -4.8466 2.00000
99 -4.8237 2.00000
100 -4.7914 2.00000
101 -4.7702 2.00000
102 -4.7366 2.00000
103 -4.7157 2.00000
104 -4.6875 2.00000
105 -4.6599 2.00000
106 -4.6180 2.00000
107 -4.6070 2.00000
108 -4.5238 2.00000
109 -4.4908 2.00000
110 -4.4848 2.00000
111 -4.4344 2.00000
112 -4.3135 2.00000
113 -4.2902 2.00000
114 -4.2326 2.00000
115 -4.2007 2.00000
116 -4.1785 2.00000
117 -4.1499 2.00000
118 -4.1421 2.00000
119 -4.0771 2.00000
120 -4.0123 2.00000
121 -3.9704 2.00000
122 -3.8947 2.00000
123 -3.8270 2.00000
124 -3.7906 2.00000
125 -3.7245 2.00000
126 -3.7010 2.00000
127 -3.6179 2.00000
128 -3.6122 2.00000
129 -3.5554 2.00000
130 -3.5359 2.00000
131 -3.5300 2.00000
132 -3.4664 2.00000
133 -3.4539 2.00000
134 -3.3334 2.00000
135 -3.2401 2.00000
136 -3.2114 2.00000
137 -3.0313 2.00000
138 -2.6764 2.00000
139 -2.6638 2.00000
140 -2.5999 2.00000
141 -2.4889 2.00000
142 -2.4138 2.00000
143 -2.3943 2.00000
144 -2.3582 2.00000
145 -2.3534 2.00000
146 -2.3062 2.00000
147 -2.2843 2.00000
148 -2.2709 2.00000
149 -2.2423 2.00000
150 -2.1463 2.00000
151 -2.0804 2.00000
152 -2.0263 2.00000
153 -2.0128 2.00000
154 -1.9885 2.00000
155 -1.9517 2.00000
156 -1.9015 2.00000
157 -1.8336 2.00000
158 -1.7521 2.00000
159 -1.6441 2.00001
160 -1.5051 2.00054
161 -1.0922 1.94461
162 -0.9832 1.31869
163 -0.9633 1.15649
164 -0.6484 -0.05694
165 0.2461 -0.00000
166 0.5718 -0.00000
167 0.5787 -0.00000
168 0.6381 -0.00000
169 0.6420 -0.00000
170 0.6498 -0.00000
171 0.8221 -0.00000
172 0.8591 -0.00000
173 0.9078 -0.00000
174 0.9216 -0.00000
175 1.0269 -0.00000
176 1.1173 -0.00000
177 1.1722 -0.00000
178 1.3032 -0.00000
179 1.5420 -0.00000
180 1.5559 -0.00000
181 1.6527 -0.00000
182 1.6683 -0.00000
183 1.9975 -0.00000
184 2.0142 -0.00000
185 2.0728 -0.00000
186 2.1537 -0.00000
187 2.1974 -0.00000
188 2.2467 -0.00000
189 2.3320 -0.00000
190 2.3688 -0.00000
191 2.4053 -0.00000
192 2.4207 -0.00000
193 2.4690 -0.00000
194 2.5011 -0.00000
195 2.5625 -0.00000
196 2.7237 -0.00000
197 2.7428 -0.00000
198 2.7986 -0.00000
199 2.9375 -0.00000
200 3.0137 -0.00000
201 3.1084 -0.00000
202 3.1175 -0.00000
203 3.1330 -0.00000
204 3.1657 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7219 2.00000
2 -24.2239 2.00000
3 -24.1256 2.00000
4 -23.4528 2.00000
5 -22.9373 2.00000
6 -21.9669 2.00000
7 -21.6179 2.00000
8 -21.6152 2.00000
9 -21.5847 2.00000
10 -21.5822 2.00000
11 -21.4946 2.00000
12 -21.4736 2.00000
13 -20.9271 2.00000
14 -20.9245 2.00000
15 -20.8876 2.00000
16 -20.8848 2.00000
17 -20.6546 2.00000
18 -20.6436 2.00000
19 -20.6255 2.00000
20 -20.5699 2.00000
21 -20.3881 2.00000
22 -20.0432 2.00000
23 -14.9239 2.00000
24 -11.8925 2.00000
25 -11.8899 2.00000
26 -11.2530 2.00000
27 -11.2396 2.00000
28 -11.0104 2.00000
29 -11.0013 2.00000
30 -10.8856 2.00000
31 -10.8846 2.00000
32 -10.7134 2.00000
33 -10.6918 2.00000
34 -10.5779 2.00000
35 -10.5403 2.00000
36 -10.3608 2.00000
37 -10.3558 2.00000
38 -10.3221 2.00000
39 -10.3136 2.00000
40 -9.7709 2.00000
41 -9.7451 2.00000
42 -9.6453 2.00000
43 -9.6252 2.00000
44 -9.5827 2.00000
45 -9.4605 2.00000
46 -9.4544 2.00000
47 -9.4360 2.00000
48 -9.3437 2.00000
49 -9.2417 2.00000
50 -8.7331 2.00000
51 -8.6915 2.00000
52 -8.5848 2.00000
53 -8.5281 2.00000
54 -8.5099 2.00000
55 -8.4238 2.00000
56 -8.2690 2.00000
57 -8.0898 2.00000
58 -7.7221 2.00000
59 -7.6555 2.00000
60 -7.6028 2.00000
61 -7.5906 2.00000
62 -7.4999 2.00000
63 -7.4097 2.00000
64 -7.2841 2.00000
65 -7.0339 2.00000
66 -6.9287 2.00000
67 -6.8371 2.00000
68 -6.7502 2.00000
69 -6.7175 2.00000
70 -6.6387 2.00000
71 -6.4944 2.00000
72 -6.4194 2.00000
73 -6.3314 2.00000
74 -6.2180 2.00000
75 -6.1007 2.00000
76 -6.0472 2.00000
77 -6.0151 2.00000
78 -5.9859 2.00000
79 -5.8886 2.00000
80 -5.8457 2.00000
81 -5.8374 2.00000
82 -5.6918 2.00000
83 -5.6233 2.00000
84 -5.5253 2.00000
85 -5.5215 2.00000
86 -5.4445 2.00000
87 -5.4360 2.00000
88 -5.4170 2.00000
89 -5.3835 2.00000
90 -5.3214 2.00000
91 -5.2885 2.00000
92 -5.2582 2.00000
93 -5.2145 2.00000
94 -5.1569 2.00000
95 -5.1069 2.00000
96 -5.0466 2.00000
97 -5.0268 2.00000
98 -5.0091 2.00000
99 -4.9686 2.00000
100 -4.9476 2.00000
101 -4.8991 2.00000
102 -4.8312 2.00000
103 -4.7705 2.00000
104 -4.7285 2.00000
105 -4.6493 2.00000
106 -4.6272 2.00000
107 -4.5879 2.00000
108 -4.5578 2.00000
109 -4.5445 2.00000
110 -4.4782 2.00000
111 -4.4615 2.00000
112 -4.3869 2.00000
113 -4.3605 2.00000
114 -4.3322 2.00000
115 -4.2715 2.00000
116 -4.2296 2.00000
117 -4.2204 2.00000
118 -4.1419 2.00000
119 -4.1299 2.00000
120 -4.0598 2.00000
121 -4.0149 2.00000
122 -3.9845 2.00000
123 -3.9539 2.00000
124 -3.9203 2.00000
125 -3.8763 2.00000
126 -3.8331 2.00000
127 -3.8229 2.00000
128 -3.7530 2.00000
129 -3.6780 2.00000
130 -3.6294 2.00000
131 -3.4875 2.00000
132 -3.4007 2.00000
133 -3.3812 2.00000
134 -3.3644 2.00000
135 -3.3166 2.00000
136 -3.2906 2.00000
137 -3.2634 2.00000
138 -3.1615 2.00000
139 -3.1336 2.00000
140 -3.0891 2.00000
141 -3.0486 2.00000
142 -2.9992 2.00000
143 -2.9529 2.00000
144 -2.9298 2.00000
145 -2.6379 2.00000
146 -2.5586 2.00000
147 -2.3985 2.00000
148 -2.3923 2.00000
149 -2.2836 2.00000
150 -2.2636 2.00000
151 -2.2064 2.00000
152 -2.1918 2.00000
153 -2.1072 2.00000
154 -2.0947 2.00000
155 -1.9974 2.00000
156 -1.9812 2.00000
157 -1.9452 2.00000
158 -1.9240 2.00000
159 -1.8812 2.00000
160 -1.8488 2.00000
161 -1.8073 2.00000
162 -1.7219 2.00000
163 -1.6611 2.00001
164 -0.9673 1.19003
165 0.3258 -0.00000
166 0.3450 -0.00000
167 0.7811 -0.00000
168 0.7937 -0.00000
169 1.4631 -0.00000
170 1.5106 -0.00000
171 1.5598 -0.00000
172 1.5718 -0.00000
173 1.5887 -0.00000
174 1.6070 -0.00000
175 1.7171 -0.00000
176 1.7329 -0.00000
177 1.8969 -0.00000
178 1.9274 -0.00000
179 2.1430 -0.00000
180 2.1652 -0.00000
181 2.1759 -0.00000
182 2.2053 -0.00000
183 2.2969 -0.00000
184 2.3058 -0.00000
185 2.3152 -0.00000
186 2.3451 -0.00000
187 2.3548 -0.00000
188 2.3947 -0.00000
189 2.5200 -0.00000
190 2.5519 -0.00000
191 2.5761 -0.00000
192 2.6174 -0.00000
193 2.7346 -0.00000
194 2.7891 -0.00000
195 3.2437 -0.00000
196 3.2583 -0.00000
197 3.3409 -0.00000
198 3.3843 -0.00000
199 3.4242 -0.00000
200 3.4347 -0.00000
201 3.4747 -0.00000
202 3.4889 -0.00000
203 3.5617 -0.00000
204 3.6155 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.7226 2.00000
2 -24.2239 2.00000
3 -24.1257 2.00000
4 -23.4519 2.00000
5 -22.9381 2.00000
6 -21.9673 2.00000
7 -21.7570 2.00000
8 -21.7488 2.00000
9 -21.6621 2.00000
10 -21.2446 2.00000
11 -21.2445 2.00000
12 -21.2429 2.00000
13 -21.2370 2.00000
14 -21.0794 2.00000
15 -21.0333 2.00000
16 -20.7837 2.00000
17 -20.7677 2.00000
18 -20.6407 2.00000
19 -20.5740 2.00000
20 -20.4792 2.00000
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22 -20.0433 2.00000
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24 -12.1746 2.00000
25 -12.1423 2.00000
26 -11.5255 2.00000
27 -11.4677 2.00000
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31 -10.4033 2.00000
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33 -10.3722 2.00000
34 -10.3038 2.00000
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102 -4.7537 2.00000
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105 -4.6251 2.00000
106 -4.6013 2.00000
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113 -4.3174 2.00000
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118 -4.0271 2.00000
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120 -3.9374 2.00000
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125 -3.6086 2.00000
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128 -3.4952 2.00000
129 -3.4912 2.00000
130 -3.4766 2.00000
131 -3.4214 2.00000
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133 -3.3346 2.00000
134 -3.2050 2.00000
135 -3.1926 2.00000
136 -3.0535 2.00000
137 -3.0284 2.00000
138 -3.0004 2.00000
139 -2.8848 2.00000
140 -2.8021 2.00000
141 -2.7533 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30416.57242-36158.88865 29929.99520 30.91691 98.65072 -11.38313
Hartree 34811.22157-29775.61190 33841.50262 -4.12690 90.69447 7.03080
E(xc) -1328.02462 -1329.61618 -1327.38566 0.24958 -0.09344 -0.27829
Local -69485.40738 61666.52065-67992.76568 -26.15408 -192.73883 -4.13405
n-local 889.30829 907.78424 908.48867 -1.14140 0.48052 4.17045
augment -22.45863 -20.69696 -24.22083 -0.09068 -0.09687 0.95708
Kinetic 4565.87245 4546.41352 4501.98551 -0.85268 3.42312 3.31834
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.3592492 -19.5386122 -17.8435164 -1.1992458 0.3196811 -0.3188144
in kB -6.3677182 -14.8836784 -13.5924270 -0.9135341 0.2435194 -0.2428592
external PRESSURE = -11.6146079 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.405E+02 -.884E+02 0.313E+02 -.457E+02 0.895E+02 -.357E+02 0.512E+01 -.110E+01 0.445E+01 0.175E-03 -.370E-03 0.135E-03
-.413E+02 0.111E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.528E+01 0.811E+00 -.468E+01 0.112E-04 0.181E-03 -.119E-04
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.867E+00 0.470E+01 0.319E-05 0.456E-04 -.782E-05
0.395E+02 -.857E+02 -.279E+02 -.444E+02 0.867E+02 0.323E+02 0.493E+01 -.103E+01 -.432E+01 -.225E-03 -.345E-03 0.165E-03
0.961E+01 -.102E+03 0.146E+02 -.957E+01 0.106E+03 -.199E+02 0.117E+00 -.417E+01 0.548E+01 -.174E-03 -.437E-03 0.757E-04
-.416E+02 0.111E+03 -.308E+02 0.469E+02 -.112E+03 0.355E+02 -.530E+01 0.887E+00 -.470E+01 -.372E-04 0.522E-04 -.433E-05
-.412E+02 0.110E+03 0.300E+02 0.465E+02 -.111E+03 -.346E+02 -.528E+01 0.919E+00 0.463E+01 -.268E-04 0.183E-03 0.278E-04
-.249E+02 -.123E+03 0.235E+02 0.296E+02 0.129E+03 -.238E+02 -.472E+01 -.626E+01 0.225E+00 -.805E-04 -.503E-03 -.203E-04
0.379E+02 -.850E+02 0.306E+02 -.431E+02 0.860E+02 -.349E+02 0.519E+01 -.100E+01 0.434E+01 0.172E-03 -.373E-03 0.120E-03
-.414E+02 0.111E+03 -.313E+02 0.467E+02 -.112E+03 0.359E+02 -.529E+01 0.827E+00 -.470E+01 0.934E-06 0.176E-03 -.206E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.885E+00 0.470E+01 -.140E-04 0.458E-04 0.162E-05
0.324E+02 -.849E+02 -.318E+02 -.372E+02 0.859E+02 0.362E+02 0.480E+01 -.940E+00 -.439E+01 -.198E-03 -.355E-03 0.173E-03
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.531E+01 0.859E+00 -.470E+01 -.263E-04 0.473E-04 0.451E-05
-.413E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.858E+00 0.465E+01 -.300E-04 0.182E-03 0.256E-04
-.999E+00 -.577E+02 0.122E+02 0.123E+01 0.515E+02 -.132E+02 -.283E+00 0.650E+01 0.115E+01 -.338E-04 0.716E-03 0.144E-04
0.212E+02 -.594E+03 -.501E+02 -.255E+02 0.608E+03 0.497E+02 0.418E+01 -.137E+02 0.356E+00 -.211E-03 -.411E-03 -.229E-03
-.202E+03 -.824E+03 -.599E+02 0.247E+03 0.839E+03 0.527E+02 -.448E+02 -.153E+02 0.718E+01 0.213E-02 -.132E-02 0.871E-03
0.120E+03 -.864E+03 0.336E+03 -.136E+03 0.882E+03 -.374E+03 0.169E+02 -.182E+02 0.378E+02 -.122E-02 -.137E-02 -.120E-02
0.489E+02 -.806E+03 -.325E+03 -.616E+02 0.821E+03 0.368E+03 0.129E+02 -.151E+02 -.431E+02 0.696E-03 -.165E-02 0.220E-02
0.182E+03 -.767E+03 -.324E+02 -.204E+03 0.778E+03 0.400E+02 0.228E+02 -.112E+02 -.763E+01 -.234E-02 -.222E-02 -.737E-03
0.148E+02 -.823E+03 -.301E+02 -.170E+02 0.868E+03 0.378E+02 0.221E+01 -.451E+02 -.781E+01 -.180E-03 0.258E-02 0.254E-03
-.230E+03 -.689E+03 0.233E+03 0.261E+03 0.692E+03 -.246E+03 -.310E+02 -.339E+01 0.134E+02 0.766E-03 -.302E-02 -.302E-02
-----------------------------------------------------------------------------------------------
-.857E+02 0.709E+02 0.420E+02 0.568E-13 0.216E-11 0.171E-12 0.857E+02 -.709E+02 -.419E+02 -.138E-02 -.351E-01 -.933E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51030 7.80217 0.67591 0.000370 -0.001546 0.000439
6.51556 9.76021 4.81481 -0.000484 -0.002383 -0.000765
0.76258 7.79338 2.08464 0.002242 0.000425 0.007529
0.76406 9.71700 3.44163 -0.001862 -0.002997 0.004735
6.59562 13.75752 4.76438 -0.031045 -0.054104 0.015955
0.78846 13.61889 3.30114 0.014560 0.000773 -0.007356
6.48955 11.63137 0.72329 0.006263 -0.014934 -0.002933
6.48269 5.82781 4.79279 -0.000202 -0.000874 0.000033
0.76090 11.61749 2.08069 -0.001991 0.000736 0.014247
0.73312 5.80748 3.39848 0.002694 -0.001248 0.001135
2.66667 16.67198 5.61607 0.263512 -0.186250 -0.004161
6.51574 7.80936 6.12424 0.000061 -0.001927 -0.000844
6.50839 9.74651 10.17613 0.006147 -0.002417 -0.002667
0.76521 7.84474 7.52977 0.001853 -0.002331 0.004820
0.77199 9.83673 8.81292 -0.005998 -0.002271 0.002969
6.53251 13.61664 10.30455 0.019023 -0.010394 0.020428
0.79880 13.75137 8.89556 -0.009543 -0.161937 0.021721
6.52409 11.76441 6.06849 0.000006 0.001993 -0.011041
6.48277 5.80889 10.21424 0.001502 0.003128 0.002184
0.77692 11.81489 7.47787 0.002156 0.037425 0.017650
0.73671 5.84010 8.83148 0.003836 0.003605 -0.002205
2.67950 7.80285 0.67755 0.001734 -0.002722 -0.002596
2.68451 9.74242 4.80435 0.000293 0.018644 0.000863
4.59548 7.80896 2.08461 0.001512 -0.000512 0.007216
4.60402 9.73413 3.44533 0.000720 -0.021158 0.009550
2.67747 13.68583 4.72026 0.079668 0.164213 0.079320
4.65067 13.74700 3.39596 -0.011608 -0.030926 -0.039242
2.71661 11.62535 0.75011 -0.003121 -0.004057 -0.004236
2.64749 5.81774 4.79165 0.002183 0.001234 -0.001384
4.61557 11.69583 2.17417 0.016895 -0.041472 -0.036991
4.56569 5.82182 3.40161 0.000026 0.001495 -0.002217
2.67496 7.79739 6.12154 0.002669 0.004826 -0.005386
2.69416 9.75027 10.18344 -0.007318 0.001407 0.005697
4.59429 7.82092 7.51566 0.000564 0.003350 0.004930
4.60066 9.80110 8.79909 -0.001811 -0.004038 0.005880
2.71654 13.60523 10.33465 -0.004372 -0.010250 0.013610
4.60736 13.71620 8.87351 -0.009331 -0.004295 -0.015260
2.69547 11.73086 6.07421 -0.006444 0.079678 -0.016721
2.65306 5.80928 10.21600 0.000643 0.002705 0.000255
4.61033 11.77916 7.48372 0.002506 -0.004811 0.005233
4.56713 5.82738 8.82804 0.003022 0.000988 -0.001051
4.54854 16.77877 8.05044 -0.221892 0.142751 -0.056661
2.51045 14.96819 5.70907 0.114044 0.215811 -0.149165
0.86766 14.93071 2.25862 -0.002624 0.005348 -0.015726
2.56586 4.51031 5.85465 0.004171 0.001433 0.001387
0.64793 4.49661 2.34006 0.003497 -0.001376 -0.002885
2.78604 14.93237 0.50585 0.015904 0.000492 0.004278
0.83774 15.29446 8.46945 -0.022516 0.444587 -0.327928
2.56617 4.50519 0.44488 0.003663 -0.001457 0.002013
0.65167 4.56088 7.73573 0.002063 -0.000468 -0.004329
6.69679 14.96820 5.85816 0.074334 0.017364 0.032767
4.73041 14.97836 2.26444 -0.004560 0.013602 0.017818
6.39544 4.52417 5.85985 0.004057 -0.003161 0.000857
4.48324 4.51346 2.33978 0.003412 -0.000500 -0.002629
6.60448 14.94886 0.47160 -0.016950 -0.003315 0.013651
4.56491 15.11777 8.05030 0.040666 0.050978 0.030782
6.39774 4.50476 0.44299 0.003379 -0.000067 0.002204
4.48093 4.54129 7.74059 0.003807 -0.002524 -0.003542
0.10124 15.05454 1.61294 -0.003068 0.001807 0.000789
7.15523 4.44168 6.51249 0.000655 -0.000314 -0.001409
1.40661 4.40696 1.68855 0.000784 -0.002627 0.000095
2.01880 15.04902 1.16030 0.004007 -0.002224 -0.004027
0.82439 15.87700 7.64447 0.153459 -0.222015 0.187232
7.15633 4.41217 1.09449 0.000761 -0.002937 -0.002184
1.41450 4.46247 7.08836 -0.000416 -0.001656 0.001628
7.30648 15.74324 5.80277 -0.035319 0.026046 -0.043704
3.94978 15.08840 1.63186 -0.003167 -0.003218 0.030098
3.32435 4.42601 6.50808 0.001338 -0.001473 -0.002436
5.24177 4.42119 1.68831 0.000345 -0.001265 -0.000112
5.84978 15.05332 1.14477 -0.007517 0.019924 0.002283
3.32498 4.41640 1.09649 -0.000136 -0.001856 -0.000025
5.24221 4.45168 7.09020 0.000686 -0.004499 0.000188
3.38633 19.04768 7.01039 -0.048616 0.272921 0.171400
3.43906 17.43294 6.95933 -0.080931 0.017295 -0.023441
6.05852 17.24133 7.81701 -0.135511 -0.024563 -0.009250
2.03502 17.28132 4.25635 -0.008468 -0.009328 0.134758
4.14024 17.22801 9.52849 0.101319 -0.070715 0.113204
1.06184 16.79260 6.36884 0.102779 -0.075512 0.000433
3.34312 20.01973 7.17522 0.016289 -0.157269 -0.094017
4.24992 16.66581 4.92405 -0.405254 -0.392792 -0.093737
-----------------------------------------------------------------------------------
total drift: 0.016903 0.017638 0.094446
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9378656474 eV
energy without entropy= -445.8607318814 energy(sigma->0) = -445.91215439
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.705 0.920 0.173 1.798
6 0.713 0.923 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 0.149 1.771
11 0.596 0.882 0.445 1.922
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 0.719 0.904 0.153 1.776
17 0.709 0.908 0.189 1.806
18 0.727 0.918 0.055 1.701
19 0.706 0.917 0.149 1.773
20 0.727 0.911 0.054 1.692
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 0.923 0.178 1.808
27 0.714 0.902 0.152 1.768
28 0.727 0.938 0.059 1.723
29 0.707 0.914 0.148 1.769
30 0.729 0.926 0.057 1.713
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 0.903 0.175 1.785
38 0.727 0.921 0.056 1.704
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 0.628 0.950 0.481 2.060
43 1.244 2.945 0.006 4.195
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.937 0.009 4.194
48 1.239 2.957 0.008 4.204
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.948 0.009 4.200
52 1.246 2.940 0.009 4.195
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.192
56 1.238 2.966 0.005 4.209
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.131 0.006 0.000 0.137
64 0.139 0.006 0.000 0.145
65 0.138 0.006 0.000 0.145
66 0.141 0.006 0.000 0.147
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 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.130 0.007 0.000 0.137
74 1.010 2.074 0.006 3.090
75 1.475 3.747 0.006 5.228
76 1.474 3.749 0.005 5.228
77 1.474 3.748 0.006 5.229
78 1.471 3.739 0.003 5.214
79 1.471 3.739 0.006 5.217
80 1.477 3.716 0.004 5.197
--------------------------------------------------
tot 61.80 110.30 5.03 177.13
total amount of memory used by VASP MPI-rank0 810223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9208. 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): 813.677
User time (sec): 811.953
System time (sec): 1.724
Elapsed time (sec): 813.743
Maximum memory used (kb): 1584524.
Average memory used (kb): N/A
Minor page faults: 179927
Major page faults: 0
Voluntary context switches: 8505