iterations/neb0_image07_iter16_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 11:36:54
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.36 18 2.36
3 0.099 0.307 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.35 2 2.36 23 2.36
5 0.859 0.542 0.438- 51 1.65 6 2.35 27 2.37 18 2.39
6 0.103 0.538 0.306- 44 1.68 9 2.35 5 2.35 26 2.35
7 0.847 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.338 0.660 0.521- 76 1.60 78 1.67 43 1.70 74 1.73 80 2.02
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.38
16 0.851 0.537 0.950- 55 1.68 7 2.35 17 2.36 37 2.37
17 0.102 0.541 0.824- 48 1.62 16 2.36 36 2.37 20 2.40
18 0.851 0.464 0.561- 2 2.36 20 2.37 40 2.38 5 2.39
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.466 0.690- 18 2.37 38 2.37 15 2.38 17 2.40
21 0.096 0.230 0.815- 50 1.69 19 2.36 39 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.599 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.39
25 0.600 0.384 0.318- 30 2.33 2 2.35 23 2.35 24 2.36
26 0.351 0.540 0.434- 43 1.65 6 2.35 27 2.36 38 2.39
27 0.607 0.541 0.312- 52 1.68 26 2.36 5 2.37 30 2.37
28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.601 0.461 0.198- 25 2.33 7 2.37 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.39
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.352 0.537 0.952- 47 1.68 28 2.35 37 2.36 17 2.37
37 0.600 0.541 0.822- 56 1.64 36 2.36 16 2.37 40 2.39
38 0.351 0.463 0.562- 23 2.36 40 2.37 20 2.37 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.37 35 2.38 18 2.38 37 2.39
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.601 0.660 0.745- 77 1.60 75 1.60 56 1.64 74 1.72
43 0.344 0.593 0.523- 26 1.65 11 1.70
44 0.113 0.590 0.210- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.046- 62 1.02 36 1.68
48 0.116 0.602 0.776- 63 1.00 17 1.62
49 0.334 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.864 0.592 0.535- 66 0.99 5 1.65
52 0.616 0.591 0.210- 67 1.02 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.02 16 1.68
56 0.594 0.596 0.743- 37 1.64 42 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.02
63 0.081 0.627 0.709- 48 1.00
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.950 0.621 0.530- 51 0.99
67 0.514 0.595 0.151- 52 1.02
68 0.433 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.02
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.442 0.749 0.648- 79 1.03
74 0.453 0.687 0.643- 42 1.72 11 1.73
75 0.797 0.679 0.720- 42 1.60
76 0.295 0.679 0.384- 11 1.60
77 0.544 0.681 0.878- 42 1.60
78 0.135 0.666 0.577- 11 1.67
79 0.435 0.789 0.662- 73 1.03
80 0.570 0.694 0.483- 11 2.02
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)
0.849117460 0.307699260 0.062750840
0.849729040 0.385280680 0.444476640
0.099035370 0.307455500 0.192463150
0.099182790 0.383477880 0.317583640
0.859167790 0.542340580 0.437676530
0.102798250 0.537610260 0.305880240
0.847283040 0.459012030 0.066419500
0.845470760 0.229788430 0.442089780
0.099291130 0.458550550 0.192097120
0.095265050 0.229034710 0.313875710
0.337867290 0.659743430 0.520560900
0.849657470 0.308066460 0.564977240
0.849320890 0.384413960 0.939079520
0.099321330 0.309133860 0.694316420
0.100259720 0.387580500 0.812800800
0.851144080 0.537307120 0.949640720
0.101708590 0.541305630 0.823788640
0.851018670 0.464261950 0.560882560
0.845501390 0.229026340 0.942512130
0.100469950 0.465600230 0.690496340
0.095620550 0.230146170 0.815001030
0.349144120 0.307714980 0.062883240
0.349809110 0.384717130 0.443549780
0.599198220 0.307898480 0.192404670
0.600265180 0.383993310 0.317807330
0.351146110 0.539757170 0.433653260
0.606839820 0.540878880 0.311670450
0.353131650 0.458822170 0.068306740
0.345224590 0.229466040 0.441929080
0.601483030 0.460719210 0.198433050
0.595412110 0.229404080 0.314045140
0.348743420 0.307724450 0.564873130
0.350777810 0.384501690 0.939619440
0.599135150 0.308443330 0.693315870
0.599952760 0.386532660 0.812115470
0.352357730 0.537023690 0.951763680
0.600135910 0.540669390 0.821961010
0.351080050 0.463162370 0.561797420
0.345602850 0.229037150 0.942649010
0.601093430 0.464773050 0.690930910
0.595475850 0.229781020 0.814837020
0.601097100 0.660333700 0.744641990
0.343929330 0.592653180 0.522805370
0.112754810 0.589577580 0.209887020
0.334438520 0.177996030 0.540585270
0.084167030 0.177298890 0.215967920
0.363236300 0.589314260 0.046418600
0.115711500 0.601876200 0.775641210
0.334389790 0.177503820 0.041068330
0.084577240 0.179498450 0.714107660
0.864246300 0.592457640 0.534854710
0.615802980 0.590941330 0.210210730
0.834222490 0.178421340 0.541005840
0.584578300 0.177747720 0.215894640
0.862393990 0.589926700 0.043537430
0.593804770 0.595601890 0.742720820
0.834457110 0.177498630 0.040937780
0.584343000 0.178942380 0.714460640
0.012803140 0.593985260 0.149732000
0.933429920 0.175171980 0.601213380
0.183183480 0.173787020 0.155831190
0.262822940 0.593870460 0.106586060
0.080623180 0.626992410 0.709324940
0.933437820 0.173955020 0.101115490
0.184083920 0.175784080 0.654273040
0.950124620 0.621334110 0.530247560
0.514493110 0.594865540 0.150507600
0.433474480 0.174669780 0.600873090
0.683562800 0.174174230 0.155738600
0.763114780 0.593964340 0.105120750
0.433442350 0.174039590 0.101198040
0.683697430 0.175493430 0.654406930
0.442330720 0.748747040 0.647951920
0.453191760 0.686539980 0.642861720
0.797333110 0.679219930 0.720321260
0.294744610 0.679398360 0.383951580
0.544174020 0.680818250 0.878281100
0.135234090 0.665594600 0.576591110
0.434734800 0.788742240 0.662039700
0.569615510 0.693841160 0.483423210
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)
0.84911746 0.30769926 0.06275084
0.84972904 0.38528068 0.44447664
0.09903537 0.30745550 0.19246315
0.09918279 0.38347788 0.31758364
0.85916779 0.54234058 0.43767653
0.10279825 0.53761026 0.30588024
0.84728304 0.45901203 0.06641950
0.84547076 0.22978843 0.44208978
0.09929113 0.45855055 0.19209712
0.09526505 0.22903471 0.31387571
0.33786729 0.65974343 0.52056090
0.84965747 0.30806646 0.56497724
0.84932089 0.38441396 0.93907952
0.09932133 0.30913386 0.69431642
0.10025972 0.38758050 0.81280080
0.85114408 0.53730712 0.94964072
0.10170859 0.54130563 0.82378864
0.85101867 0.46426195 0.56088256
0.84550139 0.22902634 0.94251213
0.10046995 0.46560023 0.69049634
0.09562055 0.23014617 0.81500103
0.34914412 0.30771498 0.06288324
0.34980911 0.38471713 0.44354978
0.59919822 0.30789848 0.19240467
0.60026518 0.38399331 0.31780733
0.35114611 0.53975717 0.43365326
0.60683982 0.54087888 0.31167045
0.35313165 0.45882217 0.06830674
0.34522459 0.22946604 0.44192908
0.60148303 0.46071921 0.19843305
0.59541211 0.22940408 0.31404514
0.34874342 0.30772445 0.56487313
0.35077781 0.38450169 0.93961944
0.59913515 0.30844333 0.69331587
0.59995276 0.38653266 0.81211547
0.35235773 0.53702369 0.95176368
0.60013591 0.54066939 0.82196101
0.35108005 0.46316237 0.56179742
0.34560285 0.22903715 0.94264901
0.60109343 0.46477305 0.69093091
0.59547585 0.22978102 0.81483702
0.60109710 0.66033370 0.74464199
0.34392933 0.59265318 0.52280537
0.11275481 0.58957758 0.20988702
0.33443852 0.17799603 0.54058527
0.08416703 0.17729889 0.21596792
0.36323630 0.58931426 0.04641860
0.11571150 0.60187620 0.77564121
0.33438979 0.17750382 0.04106833
0.08457724 0.17949845 0.71410766
0.86424630 0.59245764 0.53485471
0.61580298 0.59094133 0.21021073
0.83422249 0.17842134 0.54100584
0.58457830 0.17774772 0.21589464
0.86239399 0.58992670 0.04353743
0.59380477 0.59560189 0.74272082
0.83445711 0.17749863 0.04093778
0.58434300 0.17894238 0.71446064
0.01280314 0.59398526 0.14973200
0.93342992 0.17517198 0.60121338
0.18318348 0.17378702 0.15583119
0.26282294 0.59387046 0.10658606
0.08062318 0.62699241 0.70932494
0.93343782 0.17395502 0.10111549
0.18408392 0.17578408 0.65427304
0.95012462 0.62133411 0.53024756
0.51449311 0.59486554 0.15050760
0.43347448 0.17466978 0.60087309
0.68356280 0.17417423 0.15573860
0.76311478 0.59396434 0.10512075
0.43344235 0.17403959 0.10119804
0.68369743 0.17549343 0.65440693
0.44233072 0.74874704 0.64795192
0.45319176 0.68653998 0.64286172
0.79733311 0.67921993 0.72032126
0.29474461 0.67939836 0.38395158
0.54417402 0.68081825 0.87828110
0.13523409 0.66559460 0.57659111
0.43473480 0.78874224 0.66203970
0.56961551 0.69384116 0.48342321
position of ions in cartesian coordinates (Angst):
6.50687201 7.79285300 0.68004717
6.51155861 9.75769556 4.81690891
0.75891794 7.78667948 2.08577320
0.76004764 9.71203748 3.44173648
6.58388869 13.73542600 4.74321435
0.78775327 13.61562497 3.31490369
6.49281466 11.62503047 0.71980539
6.47892698 5.81966774 4.79104189
0.76087786 11.61334294 2.08180643
0.73002560 5.80057887 3.40155268
2.58911083 16.70879406 5.64145382
6.51101016 7.80215278 6.12280524
6.50843091 9.73574483 10.17704892
0.76110928 7.82918597 7.52448757
0.76830026 9.81594126 8.80853360
6.52240220 13.60794758 10.29150339
0.77940310 13.70921465 8.92761168
6.52144117 11.75799100 6.07843013
6.47916170 5.80036689 10.21424901
0.76991127 11.79188455 7.48308837
0.73274984 5.82872793 8.83237806
2.67552631 7.79325113 0.68148202
2.68062219 9.74342298 4.80686429
4.59171588 7.79789848 2.08513943
4.59989210 9.72509137 3.44416067
2.69086776 13.66999804 4.69961313
4.65027422 13.69840669 3.37765370
2.70608315 11.62022204 0.74025790
2.64549056 5.81150282 4.78930034
4.60922461 11.66826686 2.15047056
4.56270254 5.80993361 3.40338883
2.67245570 7.79349097 6.12167698
2.68804544 9.73796670 10.18290017
4.59123257 7.81169746 7.51364435
4.59749800 9.78940345 8.80110650
2.70015252 13.60076938 10.31451046
4.59890149 13.69310111 8.90780518
2.69036153 11.73014282 6.08834471
2.64838920 5.80064067 10.21573241
4.60623906 11.77093522 7.48779791
4.56319099 5.81948007 8.83060064
4.60626719 16.72374335 8.06987885
2.63556485 15.00965297 5.66577772
0.86405138 14.93175971 2.27460021
2.56283582 4.50796305 5.85846312
0.64498037 4.49030715 2.34050050
2.78351609 14.92509081 0.50305044
0.88670880 15.24323702 8.40582546
2.56246240 4.49549725 0.44506817
0.64812385 4.54601364 7.73897038
6.62280582 15.00470068 5.79635955
4.71895982 14.96629831 2.27810834
6.39273036 4.51873454 5.86302095
4.47968197 4.50167431 2.33970635
6.60861138 14.94060159 0.47182645
4.55038533 15.08433259 8.04905863
6.39452828 4.49536580 0.44365337
4.47787884 4.53193050 7.74279572
0.09811174 15.04338949 1.62268461
7.15296682 4.43644060 6.51550571
1.40375333 4.40136483 1.68878312
2.01403847 15.04048204 1.15510084
0.61782349 15.87933517 7.68713880
7.15302736 4.40561963 1.09581486
1.41065349 4.45194277 7.09052705
7.28089998 15.73603194 5.74643067
3.94261215 15.06568364 1.63108999
3.32175829 4.42372178 6.51181790
5.23821009 4.41117138 1.68777970
5.84782487 15.04285967 1.13922090
3.32151207 4.40776146 1.09670947
5.23924178 4.44458171 7.09197805
3.38962454 18.96291728 7.02202342
3.47285378 17.38744884 6.96685960
6.11004336 17.20205979 7.80630878
2.25865742 17.20657875 4.16098310
4.17005993 17.24253916 9.51816063
1.03631236 16.85698196 6.24866777
3.33141625 19.97584372 7.17469636
4.36502061 17.57235999 5.23898302
--------------------------------------------------------------------------------------------------------
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 810233. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9218. 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 2364
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2099039E+04 (-0.1159964E+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 = 23592.70053941
-Hartree energ DENC = -37775.98158499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.88515112
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01624293
eigenvalues EBANDS = -527.66904500
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2099.03865636 eV
energy without entropy = 2099.02241343 energy(sigma->0) = 2099.03324205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2237822E+04 (-0.2152406E+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 = 23592.70053941
-Hartree energ DENC = -37775.98158499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.88515112
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01270267
eigenvalues EBANDS = -2765.46175190
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.78299614 eV
energy without entropy = -138.77029347 energy(sigma->0) = -138.77876192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3254277E+03 (-0.3208926E+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 = 23592.70053941
-Hartree energ DENC = -37775.98158499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.88515112
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03000341
eigenvalues EBANDS = -3090.87214130
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.21068629 eV
energy without entropy = -464.18068287 energy(sigma->0) = -464.20068515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1284617E+02 (-0.1279982E+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 = 23592.70053941
-Hartree energ DENC = -37775.98158499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.88515112
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03031309
eigenvalues EBANDS = -3103.71800644
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.05686110 eV
energy without entropy = -477.02654801 energy(sigma->0) = -477.04675673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4644490E+00 (-0.4641612E+00)
number of electron 325.9999798 magnetization
augmentation part 12.2185663 magnetization
Broyden mixing:
rms(total) = 0.42706E+01 rms(broyden)= 0.42672E+01
rms(prec ) = 0.44632E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23592.70053941
-Hartree energ DENC = -37775.98158499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.88515112
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03034137
eigenvalues EBANDS = -3104.18242718
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.52131011 eV
energy without entropy = -477.49096874 energy(sigma->0) = -477.51119632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2946095E+02 (-0.1472482E+02)
number of electron 325.9999824 magnetization
augmentation part 9.3284373 magnetization
Broyden mixing:
rms(total) = 0.27137E+01 rms(broyden)= 0.27112E+01
rms(prec ) = 0.27677E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8927
0.8927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23592.70053941
-Hartree energ DENC = -38180.80536309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29141675
PAW double counting = 19858.25815139 -19189.35129286
entropy T*S EENTRO = 0.01889493
eigenvalues EBANDS = -2690.05458414
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.06036340 eV
energy without entropy = -448.07925834 energy(sigma->0) = -448.06666172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.2522580E+01 (-0.2507396E+01)
number of electron 325.9999831 magnetization
augmentation part 9.0154397 magnetization
Broyden mixing:
rms(total) = 0.12459E+01 rms(broyden)= 0.12448E+01
rms(prec ) = 0.12827E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0366
0.9185 1.1547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23592.70053941
-Hartree energ DENC = -38220.42566553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.84819305
PAW double counting = 26688.11061755 -26018.93213037
entropy T*S EENTRO = -0.07020695
eigenvalues EBANDS = -2651.65100448
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53778311 eV
energy without entropy = -445.46757616 energy(sigma->0) = -445.51438079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2312
total energy-change (2. order) :-0.6148219E+00 (-0.1377532E+01)
number of electron 325.9999829 magnetization
augmentation part 8.9674833 magnetization
Broyden mixing:
rms(total) = 0.84779E+00 rms(broyden)= 0.84541E+00
rms(prec ) = 0.90403E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0599
1.3466 1.2512 0.5819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23592.70053941
-Hartree energ DENC = -38229.35968812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.37470519
PAW double counting = 30748.74737949 -30079.29140254
entropy T*S EENTRO = 0.00358577
eigenvalues EBANDS = -2646.20959841
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.15260501 eV
energy without entropy = -446.15619077 energy(sigma->0) = -446.15380026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.1084208E+01 (-0.4549421E+00)
number of electron 325.9999827 magnetization
augmentation part 9.3999460 magnetization
Broyden mixing:
rms(total) = 0.54570E+00 rms(broyden)= 0.54037E+00
rms(prec ) = 0.61413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1620
2.2948 0.9569 0.9569 0.4395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23592.70053941
-Hartree energ DENC = -38245.12760305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.72787501
PAW double counting = 32618.48948004 -31948.76938279
entropy T*S EENTRO = -0.05819942
eigenvalues EBANDS = -2630.91298078
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06839737 eV
energy without entropy = -445.01019794 energy(sigma->0) = -445.04899756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.3530638E+00 (-0.6966954E+00)
number of electron 325.9999828 magnetization
augmentation part 9.0720670 magnetization
Broyden mixing:
rms(total) = 0.47163E+00 rms(broyden)= 0.46640E+00
rms(prec ) = 0.53156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1348
2.3852 1.0548 1.0548 0.8162 0.3628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23592.70053941
-Hartree energ DENC = -38278.10543944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.84373365
PAW double counting = 34781.62228526 -34112.16309698
entropy T*S EENTRO = 0.00615496
eigenvalues EBANDS = -2601.20751224
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42146117 eV
energy without entropy = -445.42761613 energy(sigma->0) = -445.42351283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.4736100E+00 (-0.6785437E-01)
number of electron 325.9999829 magnetization
augmentation part 9.0958865 magnetization
Broyden mixing:
rms(total) = 0.18244E+00 rms(broyden)= 0.18220E+00
rms(prec ) = 0.20577E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0871
2.3957 1.2095 0.9242 0.8067 0.8067 0.3794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23592.70053941
-Hartree energ DENC = -38285.36426607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27321397
PAW double counting = 34879.19796266 -34209.71526492
entropy T*S EENTRO = -0.02468416
eigenvalues EBANDS = -2593.89722623
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.94785114 eV
energy without entropy = -444.92316698 energy(sigma->0) = -444.93962308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.5067548E-03 (-0.2156729E-01)
number of electron 325.9999829 magnetization
augmentation part 9.1960195 magnetization
Broyden mixing:
rms(total) = 0.12989E+00 rms(broyden)= 0.12739E+00
rms(prec ) = 0.13967E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9881
2.3898 1.3215 0.8161 0.8161 0.8155 0.3788 0.3788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23592.70053941
-Hartree energ DENC = -38284.28661750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21533555
PAW double counting = 34751.76599769 -34082.16065881
entropy T*S EENTRO = -0.05892736
eigenvalues EBANDS = -2595.00590108
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.94835789 eV
energy without entropy = -444.88943053 energy(sigma->0) = -444.92871544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2589868E-02 (-0.4280277E-02)
number of electron 325.9999829 magnetization
augmentation part 9.1632459 magnetization
Broyden mixing:
rms(total) = 0.66592E-01 rms(broyden)= 0.66167E-01
rms(prec ) = 0.71772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0476
2.3718 1.8857 0.8450 0.8450 0.8266 0.3919 0.6077 0.6077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23592.70053941
-Hartree energ DENC = -38284.18031868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23625618
PAW double counting = 34714.89567446 -34045.29118194
entropy T*S EENTRO = -0.03975348
eigenvalues EBANDS = -2595.15403792
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95094776 eV
energy without entropy = -444.91119428 energy(sigma->0) = -444.93769660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.5090800E-01 (-0.3408312E-01)
number of electron 325.9999829 magnetization
augmentation part 9.2804618 magnetization
Broyden mixing:
rms(total) = 0.30978E+00 rms(broyden)= 0.30819E+00
rms(prec ) = 0.35040E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0991
2.4803 2.2366 0.9313 0.9313 0.9825 0.9825 0.6128 0.3674 0.3674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23592.70053941
-Hartree energ DENC = -38285.04973093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24952496
PAW double counting = 34608.59871470 -33938.94741780
entropy T*S EENTRO = -0.06710775
eigenvalues EBANDS = -2594.36825254
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.00185576 eV
energy without entropy = -444.93474801 energy(sigma->0) = -444.97948651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2384
total energy-change (2. order) : 0.5851982E-01 (-0.3073125E-01)
number of electron 325.9999829 magnetization
augmentation part 9.1750220 magnetization
Broyden mixing:
rms(total) = 0.32390E-01 rms(broyden)= 0.22573E-01
rms(prec ) = 0.25638E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1084
2.8252 2.4439 0.9856 0.9370 0.9370 0.7730 0.7730 0.6975 0.3558 0.3558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23592.70053941
-Hartree energ DENC = -38286.24909578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40908207
PAW double counting = 34595.22494317 -33925.59597617
entropy T*S EENTRO = -0.04590783
eigenvalues EBANDS = -2593.26879502
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.94333594 eV
energy without entropy = -444.89742811 energy(sigma->0) = -444.92803333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1496406E-01 (-0.1353582E-02)
number of electron 325.9999829 magnetization
augmentation part 9.1640242 magnetization
Broyden mixing:
rms(total) = 0.42082E-01 rms(broyden)= 0.41405E-01
rms(prec ) = 0.45850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0614
2.9545 2.4930 0.9473 0.9473 0.8543 0.8543 0.7067 0.7067 0.4951 0.3583
0.3583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23592.70053941
-Hartree energ DENC = -38286.73139026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43854924
PAW double counting = 34549.46031091 -33879.82598717
entropy T*S EENTRO = -0.04078680
eigenvalues EBANDS = -2592.84140953
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95830000 eV
energy without entropy = -444.91751320 energy(sigma->0) = -444.94470440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.4843333E-03 (-0.2504887E-03)
number of electron 325.9999829 magnetization
augmentation part 9.1814191 magnetization
Broyden mixing:
rms(total) = 0.15017E-01 rms(broyden)= 0.14840E-01
rms(prec ) = 0.16956E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0384
2.8665 2.5025 0.7900 0.7900 0.9052 0.9052 0.8987 0.8987 0.5942 0.5942
0.3581 0.3581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23592.70053941
-Hartree energ DENC = -38286.42334901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41625285
PAW double counting = 34510.73418137 -33841.08597061
entropy T*S EENTRO = -0.04797577
eigenvalues EBANDS = -2593.13433678
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95878434 eV
energy without entropy = -444.91080856 energy(sigma->0) = -444.94279241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.9023665E-03 (-0.2161261E-03)
number of electron 325.9999829 magnetization
augmentation part 9.1897453 magnetization
Broyden mixing:
rms(total) = 0.22954E-01 rms(broyden)= 0.22865E-01
rms(prec ) = 0.27084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0810
2.8909 2.4982 1.0477 1.0477 1.0472 1.0472 0.8184 0.8184 0.8534 0.6342
0.6342 0.3579 0.3579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23592.70053941
-Hartree energ DENC = -38286.34632831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41191178
PAW double counting = 34506.07411108 -33836.42364473
entropy T*S EENTRO = -0.05085574
eigenvalues EBANDS = -2593.20729440
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95968670 eV
energy without entropy = -444.90883096 energy(sigma->0) = -444.94273479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1950099E-02 (-0.7716380E-04)
number of electron 325.9999829 magnetization
augmentation part 9.1906899 magnetization
Broyden mixing:
rms(total) = 0.27057E-01 rms(broyden)= 0.27047E-01
rms(prec ) = 0.31207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1083
2.4178 2.3782 2.3782 0.8709 0.8709 0.9342 0.9342 1.0492 0.9756 0.6739
0.6739 0.6437 0.3579 0.3579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23592.70053941
-Hartree energ DENC = -38286.26235614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41607001
PAW double counting = 34503.23578124 -33833.58742743
entropy T*S EENTRO = -0.05139398
eigenvalues EBANDS = -2593.29472412
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.96163680 eV
energy without entropy = -444.91024282 energy(sigma->0) = -444.94450547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.1234442E-02 (-0.4918706E-04)
number of electron 325.9999829 magnetization
augmentation part 9.1800729 magnetization
Broyden mixing:
rms(total) = 0.57864E-02 rms(broyden)= 0.51033E-02
rms(prec ) = 0.63821E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1368
3.1521 2.4416 1.7177 1.1925 1.1925 1.0442 1.0442 0.8662 0.8662 0.7316
0.7316 0.6782 0.6782 0.3579 0.3579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23592.70053941
-Hartree energ DENC = -38286.12532025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42516924
PAW double counting = 34510.10677273 -33840.46448915
entropy T*S EENTRO = -0.04614909
eigenvalues EBANDS = -2593.44126834
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.96287124 eV
energy without entropy = -444.91672215 energy(sigma->0) = -444.94748821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1903131E-02 (-0.5443579E-04)
number of electron 325.9999829 magnetization
augmentation part 9.1812959 magnetization
Broyden mixing:
rms(total) = 0.29609E-02 rms(broyden)= 0.29573E-02
rms(prec ) = 0.38276E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2089
3.3905 2.6666 2.6666 1.2486 1.2486 1.0323 1.0323 0.8733 0.8733 0.8265
0.7164 0.7164 0.6903 0.6443 0.3579 0.3579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23592.70053941
-Hartree energ DENC = -38285.88098076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42663450
PAW double counting = 34501.31019065 -33831.66480132
entropy T*S EENTRO = -0.04689705
eigenvalues EBANDS = -2593.69133400
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.96477437 eV
energy without entropy = -444.91787732 energy(sigma->0) = -444.94914202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1286322E-02 (-0.3155941E-04)
number of electron 325.9999829 magnetization
augmentation part 9.1832061 magnetization
Broyden mixing:
rms(total) = 0.53947E-02 rms(broyden)= 0.53906E-02
rms(prec ) = 0.61229E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2109
3.9675 2.5323 2.5323 1.1508 1.1508 1.2150 1.2150 0.8445 0.8445 0.3579
0.3579 0.7935 0.7935 0.7850 0.7850 0.6297 0.6297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23592.70053941
-Hartree energ DENC = -38285.63087524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42536432
PAW double counting = 34504.17025350 -33834.52466762
entropy T*S EENTRO = -0.04733419
eigenvalues EBANDS = -2593.94121508
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.96606070 eV
energy without entropy = -444.91872651 energy(sigma->0) = -444.95028263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.2251985E-03 (-0.4754762E-05)
number of electron 325.9999829 magnetization
augmentation part 9.1830092 magnetization
Broyden mixing:
rms(total) = 0.60297E-02 rms(broyden)= 0.60283E-02
rms(prec ) = 0.68448E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2329
3.9545 2.5934 2.5934 1.4424 1.4424 1.1301 1.0549 1.0549 0.8610 0.8610
0.9189 0.9189 0.6921 0.6921 0.6331 0.6331 0.3579 0.3579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23592.70053941
-Hartree energ DENC = -38285.62184860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42881921
PAW double counting = 34504.32949641 -33834.68435925
entropy T*S EENTRO = -0.04749448
eigenvalues EBANDS = -2593.95331280
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.96628589 eV
energy without entropy = -444.91879142 energy(sigma->0) = -444.95045440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.2398431E-03 (-0.5715490E-05)
number of electron 325.9999829 magnetization
augmentation part 9.1807734 magnetization
Broyden mixing:
rms(total) = 0.15319E-02 rms(broyden)= 0.14350E-02
rms(prec ) = 0.15718E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3355
6.1131 2.8031 2.4762 1.5634 1.5634 1.0309 1.0309 0.8530 0.8530 0.9212
0.9212 1.0323 0.3579 0.3579 0.7120 0.7120 0.8022 0.6357 0.6357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23592.70053941
-Hartree energ DENC = -38285.50609419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43003370
PAW double counting = 34509.44784530 -33839.80256365
entropy T*S EENTRO = -0.04644241
eigenvalues EBANDS = -2594.07171812
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.96652574 eV
energy without entropy = -444.92008333 energy(sigma->0) = -444.95104493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.2020440E-03 (-0.3759959E-05)
number of electron 325.9999829 magnetization
augmentation part 9.1808751 magnetization
Broyden mixing:
rms(total) = 0.12049E-02 rms(broyden)= 0.12045E-02
rms(prec ) = 0.13595E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3687
6.7544 2.7613 2.4399 1.9955 1.0808 1.0808 1.2886 1.2886 0.8458 0.8458
0.9690 0.9690 0.3579 0.3579 0.8295 0.8295 0.7040 0.7040 0.6363 0.6363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23592.70053941
-Hartree energ DENC = -38285.39372457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42951362
PAW double counting = 34511.37233810 -33841.72767809
entropy T*S EENTRO = -0.04664022
eigenvalues EBANDS = -2594.18295024
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.96672778 eV
energy without entropy = -444.92008756 energy(sigma->0) = -444.95118104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.4721801E-04 (-0.2420625E-05)
number of electron 325.9999829 magnetization
augmentation part 9.1807129 magnetization
Broyden mixing:
rms(total) = 0.81907E-03 rms(broyden)= 0.81774E-03
rms(prec ) = 0.91731E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3584
6.9451 2.7410 2.4897 1.8626 1.8626 1.0899 1.0899 0.8466 0.8466 1.0666
0.9495 0.9495 0.8442 0.8442 0.3579 0.3579 0.6959 0.6959 0.7145 0.6382
0.6382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23592.70053941
-Hartree energ DENC = -38285.33402350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42911574
PAW double counting = 34511.83695226 -33842.19270868
entropy T*S EENTRO = -0.04657096
eigenvalues EBANDS = -2594.24195348
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.96677500 eV
energy without entropy = -444.92020404 energy(sigma->0) = -444.95125135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2404585E-04 (-0.2636320E-06)
number of electron 325.9999829 magnetization
augmentation part 9.1803807 magnetization
Broyden mixing:
rms(total) = 0.66009E-03 rms(broyden)= 0.65200E-03
rms(prec ) = 0.71515E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3949
7.3441 2.7411 2.5166 2.5166 1.4784 1.4784 1.0034 1.0034 0.8206 0.8206
0.9230 0.9230 0.9209 0.9209 0.9410 0.9410 0.3579 0.3579 0.7050 0.7050
0.6349 0.6349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23592.70053941
-Hartree energ DENC = -38285.29463547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42889754
PAW double counting = 34512.01418890 -33842.37010005
entropy T*S EENTRO = -0.04638989
eigenvalues EBANDS = -2594.28117369
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.96679905 eV
energy without entropy = -444.92040915 energy(sigma->0) = -444.95133575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.2974666E-04 (-0.2175682E-06)
number of electron 325.9999829 magnetization
augmentation part 9.1803161 magnetization
Broyden mixing:
rms(total) = 0.75865E-03 rms(broyden)= 0.75745E-03
rms(prec ) = 0.84663E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4311
7.5389 3.2062 2.5717 2.5717 1.7068 1.7068 1.0938 1.0938 0.8396 0.8396
1.0080 1.0080 0.8644 0.8644 0.3579 0.3579 0.9120 0.8418 0.8418 0.7111
0.7111 0.6342 0.6342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23592.70053941
-Hartree energ DENC = -38285.23179196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42797356
PAW double counting = 34511.92418363 -33842.28000251
entropy T*S EENTRO = -0.04634433
eigenvalues EBANDS = -2594.34326080
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.96682879 eV
energy without entropy = -444.92048446 energy(sigma->0) = -444.95138068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.2002539E-04 (-0.2841331E-06)
number of electron 325.9999829 magnetization
augmentation part 9.1805105 magnetization
Broyden mixing:
rms(total) = 0.20574E-03 rms(broyden)= 0.20152E-03
rms(prec ) = 0.22676E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4370
7.6568 3.4836 2.4977 2.4977 1.8287 1.8287 1.1141 1.1141 0.8342 0.8342
0.9177 0.9177 0.9862 0.9862 0.3579 0.3579 0.9524 0.9524 0.8434 0.8434
0.7066 0.7066 0.6348 0.6348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23592.70053941
-Hartree energ DENC = -38285.18032160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42729794
PAW double counting = 34511.96875270 -33842.32443932
entropy T*S EENTRO = -0.04643769
eigenvalues EBANDS = -2594.39411445
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.96684882 eV
energy without entropy = -444.92041112 energy(sigma->0) = -444.95136959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7804400E-05 (-0.1445693E-06)
number of electron 325.9999829 magnetization
augmentation part 9.1805105 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23592.70053941
-Hartree energ DENC = -38285.15903014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42729057
PAW double counting = 34511.84398584 -33842.19969654
entropy T*S EENTRO = -0.04649642
eigenvalues EBANDS = -2594.41532355
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.96685662 eV
energy without entropy = -444.92036020 energy(sigma->0) = -444.95135781
--------------------------------------------------------------------------------------------------------
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 -89.7428 2 -89.7676 3 -89.7416 4 -89.7489 5 -89.8973
6 -89.8641 7 -89.6056 8 -90.0918 9 -89.6195 10 -90.0840
11 -90.8491 12 -89.7169 13 -89.7555 14 -89.7372 15 -89.8261
16 -89.8973 17 -89.9386 18 -89.7333 19 -90.0761 20 -89.7608
21 -90.0888 22 -89.7429 23 -89.7812 24 -89.7453 25 -89.7353
26 -89.9384 27 -89.9117 28 -89.6020 29 -90.0933 30 -89.6260
31 -90.0882 32 -89.7190 33 -89.7637 34 -89.7250 35 -89.8000
36 -89.8891 37 -90.0854 38 -89.7589 39 -90.0766 40 -89.7859
41 -90.0877 42 -90.7077 43 -76.4128 44 -76.6992 45 -76.8694
46 -76.8712 47 -76.6272 48 -76.2836 49 -76.8724 50 -76.8746
51 -76.4275 52 -76.7003 53 -76.8655 54 -76.8722 55 -76.6694
56 -76.7574 57 -76.8732 58 -76.8654 59 -39.8793 60 -40.1784
61 -40.2075 62 -39.7688 63 -39.9558 64 -40.2048 65 -40.1797
66 -40.2158 67 -39.8104 68 -40.1863 69 -40.2053 70 -39.7906
71 -40.2070 72 -40.1733 73 -37.3213 74 -69.2328 75 -80.8738
76 -80.4418 77 -80.7145 78 -80.8517 79 -77.7579 80 -79.6889
E-fermi : -0.7715 XC(G=0): -5.5311 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2109 2.00000
2 -25.1199 2.00000
3 -24.7046 2.00000
4 -24.4804 2.00000
5 -22.9749 2.00000
6 -21.8239 2.00000
7 -21.6082 2.00000
8 -21.5650 2.00000
9 -21.4881 2.00000
10 -21.0787 2.00000
11 -21.0772 2.00000
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14 -20.9191 2.00000
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16 -20.8255 2.00000
17 -20.6857 2.00000
18 -20.6389 2.00000
19 -20.5781 2.00000
20 -20.4097 2.00000
21 -20.3399 2.00000
22 -20.2907 2.00000
23 -15.7714 2.00000
24 -12.2638 2.00000
25 -11.5880 2.00000
26 -11.2701 2.00000
27 -11.1913 2.00000
28 -10.9001 2.00000
29 -10.8190 2.00000
30 -10.6389 2.00000
31 -10.5369 2.00000
32 -10.4047 2.00000
33 -10.3309 2.00000
34 -10.2433 2.00000
35 -10.2036 2.00000
36 -10.1409 2.00000
37 -10.1013 2.00000
38 -9.9977 2.00000
39 -9.9460 2.00000
40 -9.9416 2.00000
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50 -8.7971 2.00000
51 -8.7697 2.00000
52 -8.6352 2.00000
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55 -8.2750 2.00000
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63 -7.5169 2.00000
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66 -7.0628 2.00000
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68 -6.9639 2.00000
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70 -6.8841 2.00000
71 -6.8256 2.00000
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78 -6.2490 2.00000
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80 -6.1331 2.00000
81 -5.9317 2.00000
82 -5.8546 2.00000
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85 -5.6670 2.00000
86 -5.6231 2.00000
87 -5.6110 2.00000
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95 -5.0826 2.00000
96 -5.0156 2.00000
97 -4.9065 2.00000
98 -4.8977 2.00000
99 -4.8931 2.00000
100 -4.8607 2.00000
101 -4.8207 2.00000
102 -4.7260 2.00000
103 -4.6781 2.00000
104 -4.6234 2.00000
105 -4.6069 2.00000
106 -4.5638 2.00000
107 -4.5438 2.00000
108 -4.5317 2.00000
109 -4.4990 2.00000
110 -4.4319 2.00000
111 -4.4104 2.00000
112 -4.3685 2.00000
113 -4.3499 2.00000
114 -4.3288 2.00000
115 -4.2740 2.00000
116 -4.2643 2.00000
117 -4.1687 2.00000
118 -4.0750 2.00000
119 -4.0630 2.00000
120 -4.0102 2.00000
121 -4.0003 2.00000
122 -3.9579 2.00000
123 -3.8783 2.00000
124 -3.8215 2.00000
125 -3.7052 2.00000
126 -3.6381 2.00000
127 -3.6138 2.00000
128 -3.5984 2.00000
129 -3.5133 2.00000
130 -3.4697 2.00000
131 -3.4342 2.00000
132 -3.3937 2.00000
133 -3.3712 2.00000
134 -3.3323 2.00000
135 -3.3139 2.00000
136 -3.0936 2.00000
137 -3.0556 2.00000
138 -2.5441 2.00000
139 -2.5330 2.00000
140 -2.4918 2.00000
141 -2.3672 2.00000
142 -2.3024 2.00000
143 -2.2451 2.00000
144 -2.2283 2.00000
145 -2.2177 2.00000
146 -2.2015 2.00000
147 -2.1506 2.00000
148 -2.1357 2.00000
149 -2.1154 2.00000
150 -2.0725 2.00000
151 -1.9919 2.00000
152 -1.9808 2.00000
153 -1.9705 2.00000
154 -1.9159 2.00000
155 -1.8688 2.00000
156 -1.8499 2.00000
157 -1.7360 2.00000
158 -1.6612 2.00000
159 -1.5355 2.00000
160 -1.3479 2.00036
161 -1.0504 2.06394
162 -0.8591 1.66842
163 -0.7313 0.66674
164 -0.5450 -0.06796
165 0.4012 -0.00000
166 0.7320 -0.00000
167 0.7356 -0.00000
168 0.7978 -0.00000
169 0.8008 -0.00000
170 0.8035 -0.00000
171 0.9752 -0.00000
172 1.0016 -0.00000
173 1.0564 -0.00000
174 1.0835 -0.00000
175 1.1527 -0.00000
176 1.2915 -0.00000
177 1.3259 -0.00000
178 1.4665 -0.00000
179 1.6438 -0.00000
180 1.6909 -0.00000
181 1.7955 -0.00000
182 1.8102 -0.00000
183 2.1597 -0.00000
184 2.1720 -0.00000
185 2.2364 -0.00000
186 2.3230 -0.00000
187 2.3284 -0.00000
188 2.3711 -0.00000
189 2.4849 -0.00000
190 2.5198 -0.00000
191 2.5650 -0.00000
192 2.5738 -0.00000
193 2.6121 -0.00000
194 2.6390 -0.00000
195 2.6795 -0.00000
196 2.9003 -0.00000
197 2.9095 -0.00000
198 2.9711 -0.00000
199 3.0842 -0.00000
200 3.2065 -0.00000
201 3.2653 -0.00000
202 3.2843 -0.00000
203 3.2954 -0.00000
204 3.3126 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2067 2.00000
2 -25.1230 2.00000
3 -24.7045 2.00000
4 -24.4794 2.00000
5 -22.9742 2.00000
6 -21.8230 2.00000
7 -21.4518 2.00000
8 -21.4491 2.00000
9 -21.4185 2.00000
10 -21.4162 2.00000
11 -21.3229 2.00000
12 -21.3017 2.00000
13 -20.8241 2.00000
14 -20.7593 2.00000
15 -20.7571 2.00000
16 -20.7197 2.00000
17 -20.7168 2.00000
18 -20.6867 2.00000
19 -20.5017 2.00000
20 -20.4735 2.00000
21 -20.3926 2.00000
22 -20.3152 2.00000
23 -15.7703 2.00000
24 -11.7337 2.00000
25 -11.7318 2.00000
26 -11.1128 2.00000
27 -11.1083 2.00000
28 -10.8976 2.00000
29 -10.8519 2.00000
30 -10.7292 2.00000
31 -10.7263 2.00000
32 -10.6702 2.00000
33 -10.5811 2.00000
34 -10.4540 2.00000
35 -10.4389 2.00000
36 -10.2739 2.00000
37 -10.2086 2.00000
38 -10.1926 2.00000
39 -10.1825 2.00000
40 -9.7293 2.00000
41 -9.6501 2.00000
42 -9.6125 2.00000
43 -9.4977 2.00000
44 -9.4721 2.00000
45 -9.3688 2.00000
46 -9.3022 2.00000
47 -9.2910 2.00000
48 -9.2875 2.00000
49 -9.2547 2.00000
50 -8.7033 2.00000
51 -8.5902 2.00000
52 -8.5732 2.00000
53 -8.3612 2.00000
54 -8.3522 2.00000
55 -8.2851 2.00000
56 -8.1867 2.00000
57 -8.0325 2.00000
58 -7.8756 2.00000
59 -7.7148 2.00000
60 -7.4537 2.00000
61 -7.4374 2.00000
62 -7.4082 2.00000
63 -7.3511 2.00000
64 -7.2931 2.00000
65 -7.2293 2.00000
66 -7.2010 2.00000
67 -6.9931 2.00000
68 -6.9317 2.00000
69 -6.7807 2.00000
70 -6.7348 2.00000
71 -6.5753 2.00000
72 -6.5536 2.00000
73 -6.3759 2.00000
74 -6.2708 2.00000
75 -6.2141 2.00000
76 -6.0236 2.00000
77 -5.9580 2.00000
78 -5.8999 2.00000
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80 -5.8453 2.00000
81 -5.8150 2.00000
82 -5.7771 2.00000
83 -5.7137 2.00000
84 -5.6383 2.00000
85 -5.6069 2.00000
86 -5.5933 2.00000
87 -5.4530 2.00000
88 -5.3870 2.00000
89 -5.3610 2.00000
90 -5.3279 2.00000
91 -5.2950 2.00000
92 -5.2668 2.00000
93 -5.2564 2.00000
94 -5.1793 2.00000
95 -5.1432 2.00000
96 -5.0875 2.00000
97 -5.0761 2.00000
98 -5.0215 2.00000
99 -4.9301 2.00000
100 -4.9154 2.00000
101 -4.8885 2.00000
102 -4.8586 2.00000
103 -4.8292 2.00000
104 -4.8077 2.00000
105 -4.7752 2.00000
106 -4.6938 2.00000
107 -4.6299 2.00000
108 -4.5296 2.00000
109 -4.4876 2.00000
110 -4.4733 2.00000
111 -4.4397 2.00000
112 -4.4254 2.00000
113 -4.3959 2.00000
114 -4.3346 2.00000
115 -4.3226 2.00000
116 -4.2664 2.00000
117 -4.2033 2.00000
118 -4.1892 2.00000
119 -4.1202 2.00000
120 -4.0953 2.00000
121 -4.0388 2.00000
122 -3.9436 2.00000
123 -3.9245 2.00000
124 -3.8597 2.00000
125 -3.8207 2.00000
126 -3.7959 2.00000
127 -3.7510 2.00000
128 -3.7201 2.00000
129 -3.6870 2.00000
130 -3.5710 2.00000
131 -3.5462 2.00000
132 -3.4516 2.00000
133 -3.3277 2.00000
134 -3.2608 2.00000
135 -3.2568 2.00000
136 -3.2203 2.00000
137 -3.1681 2.00000
138 -3.1370 2.00000
139 -3.0061 2.00000
140 -2.9806 2.00000
141 -2.9604 2.00000
142 -2.9162 2.00000
143 -2.8180 2.00000
144 -2.7988 2.00000
145 -2.5680 2.00000
146 -2.4985 2.00000
147 -2.3209 2.00000
148 -2.2349 2.00000
149 -2.2264 2.00000
150 -2.1239 2.00000
151 -2.1066 2.00000
152 -2.0733 2.00000
153 -2.0522 2.00000
154 -1.9887 2.00000
155 -1.9515 2.00000
156 -1.9385 2.00000
157 -1.9270 2.00000
158 -1.8148 2.00000
159 -1.7764 2.00000
160 -1.7461 2.00000
161 -1.7399 2.00000
162 -1.6005 2.00000
163 -1.5917 2.00000
164 -0.7342 0.69035
165 0.4733 -0.00000
166 0.4900 -0.00000
167 0.9435 -0.00000
168 0.9497 -0.00000
169 1.6232 -0.00000
170 1.6636 -0.00000
171 1.7041 -0.00000
172 1.7137 -0.00000
173 1.7339 -0.00000
174 1.7590 -0.00000
175 1.8853 -0.00000
176 1.8907 -0.00000
177 2.0716 -0.00000
178 2.0971 -0.00000
179 2.2916 -0.00000
180 2.3046 -0.00000
181 2.3416 -0.00000
182 2.3614 -0.00000
183 2.4625 -0.00000
184 2.4707 -0.00000
185 2.4732 -0.00000
186 2.4995 -0.00000
187 2.5021 -0.00000
188 2.5112 -0.00000
189 2.6867 -0.00000
190 2.7054 -0.00000
191 2.7303 -0.00000
192 2.7725 -0.00000
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195 3.4173 -0.00000
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198 3.5337 -0.00000
199 3.5865 -0.00000
200 3.5958 -0.00000
201 3.6196 -0.00000
202 3.6328 -0.00000
203 3.6926 -0.00000
204 3.7620 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2103 2.00000
2 -25.1195 2.00000
3 -24.7042 2.00000
4 -24.4800 2.00000
5 -22.9744 2.00000
6 -21.8234 2.00000
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11 -21.0769 2.00000
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128 -3.4418 2.00000
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130 -3.3356 2.00000
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135 -3.0545 2.00000
136 -3.0358 2.00000
137 -2.8754 2.00000
138 -2.8497 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29745.47789-35440.33678 29287.49371 142.99145 -15.89706 31.76175
Hartree 34161.14938-29082.69721 33206.58981 65.62530 2.02102 32.11125
E(xc) -1327.73996 -1329.02617 -1326.92743 0.34212 -0.10917 -0.14261
Local -68170.41303 60253.94844-66711.31438 -205.45178 7.16898 -72.39537
n-local 893.66770 905.85597 910.88814 -0.27183 -0.46658 2.57583
augment -22.64303 -20.12991 -25.08800 -0.50639 0.31769 1.42007
Kinetic 4570.40384 4544.19122 4494.89485 -4.75342 6.86517 4.17403
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.5405598 -23.6377874 -18.9066483 -2.0245520 -0.0999479 -0.4950600
in kB -4.2205613 -18.0062546 -14.4022753 -1.5422171 -0.0761360 -0.3771155
external PRESSURE = -12.2096971 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 -.866E+02 0.310E+02 -.455E+02 0.876E+02 -.355E+02 0.506E+01 -.998E+00 0.444E+01 0.545E-05 -.387E-03 -.590E-04
-.412E+02 0.110E+03 -.310E+02 0.465E+02 -.111E+03 0.357E+02 -.528E+01 0.807E+00 -.467E+01 -.434E-04 0.253E-03 -.551E-04
-.417E+02 0.111E+03 0.312E+02 0.470E+02 -.111E+03 -.359E+02 -.530E+01 0.860E+00 0.470E+01 -.952E-04 0.118E-03 0.777E-04
0.401E+02 -.846E+02 -.283E+02 -.450E+02 0.856E+02 0.325E+02 0.497E+01 -.101E+01 -.433E+01 0.173E-03 -.401E-03 -.189E-03
0.239E+02 -.111E+03 0.183E+02 -.257E+02 0.116E+03 -.230E+02 0.193E+01 -.501E+01 0.529E+01 -.233E-03 -.290E-03 -.164E-03
-.416E+02 0.110E+03 -.309E+02 0.469E+02 -.111E+03 0.356E+02 -.529E+01 0.865E+00 -.470E+01 -.558E-04 0.122E-03 -.548E-05
-.412E+02 0.110E+03 0.302E+02 0.465E+02 -.110E+03 -.348E+02 -.528E+01 0.888E+00 0.464E+01 -.112E-03 0.257E-03 0.875E-04
-.311E+02 -.118E+03 0.235E+02 0.360E+02 0.124E+03 -.238E+02 -.515E+01 -.601E+01 0.210E+00 0.188E-04 -.488E-03 -.301E-04
0.365E+02 -.829E+02 0.294E+02 -.414E+02 0.838E+02 -.336E+02 0.504E+01 -.904E+00 0.433E+01 -.118E-03 -.379E-03 -.166E-03
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.824E+00 -.469E+01 -.608E-04 0.249E-03 -.689E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.871E+00 0.470E+01 -.784E-04 0.116E-03 0.614E-04
0.336E+02 -.840E+02 -.328E+02 -.384E+02 0.850E+02 0.371E+02 0.487E+01 -.913E+00 -.438E+01 0.104E-03 -.403E-03 -.160E-03
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.851E+00 -.470E+01 -.524E-04 0.117E-03 -.446E-05
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.841E+00 0.465E+01 -.119E-03 0.256E-03 0.905E-04
0.256E+01 -.674E+02 0.272E+01 -.241E+01 0.637E+02 -.314E+01 -.307E+00 0.532E+01 0.856E+00 -.107E-03 0.408E-03 0.985E-04
0.455E+02 -.540E+03 -.881E+02 -.518E+02 0.553E+03 0.917E+02 0.609E+01 -.128E+02 -.364E+01 -.103E-02 -.136E-02 0.105E-02
-.207E+03 -.797E+03 -.756E+02 0.251E+03 0.813E+03 0.676E+02 -.442E+02 -.161E+02 0.805E+01 0.144E-02 -.254E-02 0.126E-02
0.908E+02 -.798E+03 0.355E+03 -.998E+02 0.815E+03 -.399E+03 0.870E+01 -.165E+02 0.441E+02 -.129E-02 -.253E-02 -.143E-02
0.496E+02 -.798E+03 -.328E+03 -.632E+02 0.815E+03 0.371E+03 0.138E+02 -.171E+02 -.430E+02 0.819E-03 -.252E-02 0.191E-02
0.189E+03 -.750E+03 -.127E+02 -.220E+03 0.760E+03 0.243E+02 0.318E+02 -.963E+01 -.116E+02 -.157E-02 -.290E-02 -.740E-03
0.273E+02 -.837E+03 -.483E+02 -.297E+02 0.879E+03 0.545E+02 0.241E+01 -.428E+02 -.648E+01 -.257E-03 0.140E-02 0.357E-03
-.221E+03 -.798E+03 0.261E+03 0.238E+03 0.809E+03 -.269E+03 -.169E+02 -.113E+02 0.866E+01 0.142E-02 -.154E-02 -.427E-02
-----------------------------------------------------------------------------------------------
-.972E+02 0.547E+02 0.405E+02 0.568E-13 0.341E-12 -.114E-12 0.973E+02 -.546E+02 -.404E+02 -.203E-02 -.394E-01 -.192E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50687 7.79285 0.68005 0.001270 0.000545 -0.020082
6.51156 9.75770 4.81691 -0.002215 -0.005710 -0.002324
0.75892 7.78668 2.08577 0.000998 -0.006294 0.023176
0.76005 9.71204 3.44174 -0.005925 0.000740 -0.001398
6.58389 13.73543 4.74321 -0.063912 -0.102854 -0.004738
0.78775 13.61562 3.31490 0.033729 -0.049446 0.042856
6.49281 11.62503 0.71981 0.010843 -0.016770 -0.027646
6.47893 5.81967 4.79104 0.002896 -0.003963 0.023302
0.76088 11.61334 2.08181 -0.005195 0.019759 0.019643
0.73003 5.80058 3.40155 0.002301 -0.002007 -0.022450
2.58911 16.70879 5.64145 0.480592 -0.484143 0.226210
6.51101 7.80215 6.12281 0.000741 -0.008024 -0.017573
6.50843 9.73574 10.17705 0.007600 0.002846 0.013399
0.76111 7.82919 7.52449 0.001169 -0.010719 0.022343
0.76830 9.81594 8.80853 -0.008939 -0.020046 0.011007
6.52240 13.60795 10.29150 -0.009038 -0.058326 0.042707
0.77940 13.70921 8.92761 -0.014636 0.187503 -0.142854
6.52144 11.75799 6.07843 -0.003476 0.013239 -0.039897
6.47916 5.80037 10.21425 0.001186 -0.000717 0.020134
0.76991 11.79188 7.48309 -0.003082 0.056304 0.084623
0.73275 5.82873 8.83238 0.001846 -0.002433 -0.022205
2.67553 7.79325 0.68148 0.000442 -0.005435 -0.022293
2.68062 9.74342 4.80686 0.000268 0.026424 0.006052
4.59172 7.79790 2.08514 0.002941 -0.001783 0.028803
4.59989 9.72509 3.44416 0.004702 -0.029018 0.015250
2.69087 13.67000 4.69961 0.132446 0.203234 0.037470
4.65027 13.69841 3.37765 -0.026074 -0.099280 -0.018041
2.70608 11.62022 0.74026 -0.006134 0.016738 -0.033196
2.64549 5.81150 4.78930 0.002196 0.003628 0.025100
4.60922 11.66827 2.15047 0.026801 -0.049636 -0.056566
4.56270 5.80993 3.40339 0.000937 0.004053 -0.026807
2.67246 7.79349 6.12168 0.004606 0.000180 -0.029425
2.68805 9.73797 10.18290 -0.010254 0.007914 0.018948
4.59123 7.81170 7.51364 0.001649 0.001598 0.029866
4.59750 9.78940 8.80111 0.003841 0.000283 -0.014162
2.70015 13.60077 10.31451 -0.039227 -0.055048 0.044987
4.59890 13.69310 8.90781 -0.019270 -0.353120 0.139459
2.69036 11.73014 6.08834 -0.012537 0.117792 -0.053045
2.64839 5.80064 10.21573 0.001923 -0.001886 0.019812
4.60624 11.77094 7.48780 0.009831 0.001915 0.080189
4.56319 5.81948 8.83060 0.003001 -0.005892 -0.023729
4.60627 16.72374 8.06988 -0.080599 0.058751 -0.028391
2.63556 15.00965 5.66578 0.380215 1.086659 -0.269120
0.86405 14.93176 2.27460 -0.051899 0.056891 -0.082347
2.56284 4.50796 5.85846 0.004994 0.007905 -0.004475
0.64498 4.49031 2.34050 0.002101 0.003317 0.004410
2.78352 14.92509 0.50305 -0.019106 0.016428 0.063175
0.88671 15.24324 8.40583 0.021958 0.563429 -0.381680
2.56246 4.49550 0.44507 0.002270 0.001013 -0.004130
0.64812 4.54601 7.73897 0.002385 0.001401 0.001906
6.62281 15.00470 5.79636 0.095454 0.131734 0.034838
4.71896 14.96630 2.27811 -0.080699 0.066282 -0.021503
6.39273 4.51873 5.86302 0.004116 0.002150 -0.005972
4.47968 4.50167 2.33971 0.003323 0.005357 0.005913
6.60861 14.94060 0.47183 -0.112638 0.031005 0.112603
4.55039 15.08433 8.04906 0.143757 0.479132 -0.041661
6.39453 4.49537 0.44365 0.002287 0.002326 -0.004863
4.47788 4.53193 7.74280 0.003756 -0.000724 0.005535
0.09811 15.04339 1.62268 0.034539 -0.021323 0.031056
7.15297 4.43644 6.51551 -0.000258 0.001764 -0.001907
1.40375 4.40136 1.68878 -0.000423 0.000892 0.001441
2.01404 15.04048 1.15510 0.062874 -0.018175 -0.064352
0.61782 15.87934 7.68714 0.178707 -0.756941 0.522006
7.15303 4.40562 1.09581 0.000023 -0.001271 -0.001864
1.41065 4.45194 7.09053 -0.001756 0.000116 0.001945
7.28090 15.73603 5.74643 -0.182757 -0.099056 -0.136091
3.94261 15.06568 1.63109 0.052870 -0.038014 0.093424
3.32176 4.42372 6.51182 0.001230 0.003280 -0.003635
5.23821 4.41117 1.68778 -0.000331 0.001796 0.001457
5.84782 15.04286 1.13922 0.084606 0.004612 -0.081319
3.32151 4.40776 1.09671 -0.001992 0.000783 -0.000682
5.23924 4.44458 7.09198 -0.000776 -0.001688 0.002285
3.38962 18.96292 7.02202 -0.154970 1.595838 0.438658
3.47285 17.38745 6.96686 -0.245870 0.021923 0.006729
6.11004 17.20206 7.80631 -0.340340 -0.108136 0.060238
2.25866 17.20658 4.16098 -0.298137 -0.098867 -0.140692
4.17006 17.24254 9.51816 0.172887 -0.149460 -0.098765
1.03631 16.85698 6.24867 -0.004130 0.149966 -0.081226
3.33142 19.97584 7.17470 0.082038 -1.392229 -0.273267
4.36502 17.57236 5.23898 -0.270550 -0.901007 -0.056581
-----------------------------------------------------------------------------------
total drift: 0.053974 0.025296 0.065967
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.9668566217 eV
energy without entropy= -444.9203601976 energy(sigma->0) = -444.95135781
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.928 0.061 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.704 0.923 0.167 1.794
6 0.709 0.931 0.154 1.794
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.939 0.060 1.724
10 0.706 0.916 0.148 1.771
11 0.602 0.878 0.436 1.916
12 0.725 0.927 0.057 1.709
13 0.723 0.930 0.062 1.715
14 0.725 0.923 0.057 1.705
15 0.723 0.919 0.060 1.702
16 0.714 0.922 0.152 1.788
17 0.704 0.911 0.181 1.797
18 0.726 0.920 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.916 0.055 1.697
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.928 0.061 1.713
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.063 1.719
26 0.705 0.917 0.166 1.788
27 0.711 0.918 0.151 1.780
28 0.726 0.939 0.059 1.724
29 0.706 0.915 0.148 1.769
30 0.727 0.934 0.058 1.719
31 0.706 0.915 0.148 1.770
32 0.725 0.927 0.057 1.709
33 0.723 0.929 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.713 0.921 0.153 1.787
37 0.706 0.916 0.171 1.793
38 0.725 0.921 0.056 1.702
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.148 1.770
42 0.625 0.945 0.479 2.049
43 1.240 2.942 0.005 4.187
44 1.247 2.937 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.935 0.009 4.191
48 1.232 2.963 0.007 4.203
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.188
51 1.243 2.944 0.010 4.197
52 1.246 2.936 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.248 2.932 0.009 4.189
56 1.238 2.972 0.005 4.215
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.137 0.005 0.000 0.142
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.144 0.006 0.000 0.150
67 0.135 0.006 0.000 0.141
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.122 0.006 0.000 0.128
74 1.022 2.037 0.008 3.067
75 1.475 3.746 0.006 5.226
76 1.475 3.750 0.006 5.231
77 1.475 3.744 0.006 5.225
78 1.470 3.753 0.004 5.228
79 1.472 3.725 0.005 5.202
80 1.493 3.626 0.003 5.122
--------------------------------------------------
tot 61.79 110.24 4.98 177.01
total amount of memory used by VASP MPI-rank0 810233. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9218. 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): 815.371
User time (sec): 813.607
System time (sec): 1.764
Elapsed time (sec): 815.418
Maximum memory used (kb): 1600168.
Average memory used (kb): N/A
Minor page faults: 176008
Major page faults: 0
Voluntary context switches: 8617