iterations/neb0_image01_iter43_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 17:51:58
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 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.853 0.541 0.435- 51 1.65 6 2.35 27 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.68 5 2.35 26 2.36 9 2.36
7 0.850 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.37
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.345 0.657 0.522- 76 1.60 78 1.62 43 1.63 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.098 0.307 0.693- 15 2.36 12 2.37 32 2.37 21 2.39
15 0.099 0.385 0.812- 33 2.36 14 2.36 13 2.36 20 2.38
16 0.850 0.537 0.949- 55 1.68 17 2.35 7 2.36 37 2.36
17 0.099 0.541 0.822- 48 1.63 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.563- 20 2.37 40 2.37 2 2.37 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 38 2.37 15 2.38 17 2.40
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.064- 33 2.36 24 2.37 3 2.38 39 2.38
23 0.348 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.37 1 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.65 27 2.35 6 2.36 38 2.38
27 0.606 0.537 0.307- 52 1.68 26 2.35 30 2.35 5 2.35
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.600 0.458 0.192- 25 2.34 27 2.35 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.347 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.825- 56 1.64 36 2.35 16 2.36 40 2.39
38 0.349 0.463 0.564- 40 2.37 23 2.37 20 2.37 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.599 0.464 0.692- 38 2.37 35 2.37 18 2.37 37 2.39
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.658 0.741- 77 1.60 75 1.61 56 1.63 74 1.69
43 0.362 0.593 0.518- 11 1.63 26 1.65
44 0.111 0.590 0.213- 59 1.01 6 1.68
45 0.334 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.114 0.596 0.743- 63 1.01 17 1.63
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.843 0.596 0.518- 66 0.98 5 1.65
52 0.614 0.589 0.211- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.592 0.593 0.743- 42 1.63 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.013 0.622 0.741- 48 1.01
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.518- 51 0.98
67 0.512 0.593 0.152- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.458 0.725 0.640- 74 1.05
74 0.468 0.684 0.635- 73 1.05 42 1.69 11 1.69
75 0.807 0.672 0.722- 42 1.61
76 0.390 0.680 0.388- 11 1.60
77 0.562 0.681 0.875- 42 1.60
78 0.140 0.671 0.536- 11 1.62
79 0.424 0.794 0.666- 80 1.64
80 0.580 0.796 0.563- 79 1.64
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)
0.847904810 0.306670580 0.063466320
0.848089420 0.385069640 0.444837320
0.097742830 0.306707190 0.193181200
0.097994290 0.383003450 0.318067210
0.853430400 0.540765750 0.435135030
0.103007230 0.537218790 0.308760830
0.849726110 0.458250400 0.064606800
0.844327290 0.228861610 0.442010870
0.099130350 0.458307690 0.193194500
0.094374570 0.228206110 0.314171830
0.345393460 0.656919830 0.521624690
0.847814060 0.307331850 0.564277310
0.849068010 0.383092970 0.939033770
0.097987540 0.307445180 0.693061960
0.098992140 0.385386390 0.812092190
0.850169970 0.537019920 0.948671800
0.098982880 0.541114350 0.821840370
0.849767890 0.463913530 0.563409820
0.844285150 0.228117430 0.942747980
0.098699460 0.464162860 0.693105700
0.094317980 0.228866850 0.814932530
0.347736360 0.306627850 0.063543370
0.348209640 0.385056190 0.444650640
0.597764140 0.306580530 0.192997520
0.598354380 0.382862360 0.317750170
0.355448490 0.538809890 0.432715810
0.605652590 0.536880800 0.307016340
0.348606080 0.457905600 0.065674000
0.344485480 0.228805250 0.441980300
0.599935130 0.458033250 0.192205830
0.594413670 0.228118220 0.314033250
0.348096380 0.307316410 0.564184880
0.348511840 0.383039610 0.939279670
0.597925250 0.307443150 0.693319510
0.598717540 0.385221450 0.812619380
0.347297050 0.536542750 0.950426460
0.596889810 0.538786810 0.824858100
0.348981620 0.463472000 0.564098470
0.344159880 0.228062600 0.942834430
0.599442780 0.463521450 0.692444000
0.594238060 0.228867130 0.815042700
0.603607160 0.657643090 0.741051250
0.362448570 0.592743410 0.517976550
0.111402230 0.589581470 0.213094030
0.333569160 0.177658140 0.541540440
0.083350950 0.176554050 0.216021890
0.360955320 0.588587420 0.046101760
0.113827710 0.595621140 0.742879470
0.333297490 0.176441310 0.041054530
0.083541090 0.177860430 0.714956930
0.842871930 0.595556100 0.517574620
0.613528090 0.588940360 0.210852210
0.833470120 0.177773300 0.541721140
0.583479560 0.176437500 0.215966500
0.861625230 0.589285460 0.044309060
0.592218400 0.593471930 0.743162700
0.833519050 0.176516620 0.041013460
0.583479750 0.177877980 0.715041750
0.011628870 0.592996940 0.152782820
0.932775070 0.174519920 0.601891880
0.182339410 0.173113360 0.155816830
0.261477040 0.593173750 0.106090910
0.013173230 0.621617670 0.741039580
0.932448000 0.173179610 0.101311900
0.182890650 0.174542060 0.654852860
0.939910470 0.620932700 0.517783370
0.512382950 0.592856410 0.151739550
0.432804910 0.174391480 0.601750230
0.682431120 0.173051340 0.155717940
0.761894900 0.593293210 0.104721060
0.432306760 0.173046430 0.101262080
0.682841120 0.174607030 0.654924960
0.457762090 0.724831290 0.640170460
0.467570420 0.683687710 0.634970040
0.806821540 0.672250680 0.721644140
0.390290460 0.680490770 0.387866200
0.562454800 0.681169610 0.874694150
0.140273080 0.670551180 0.535983200
0.423620710 0.793604580 0.666037130
0.579681290 0.795591170 0.562976890
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)
0.84790481 0.30667058 0.06346632
0.84808942 0.38506964 0.44483732
0.09774283 0.30670719 0.19318120
0.09799429 0.38300345 0.31806721
0.85343040 0.54076575 0.43513503
0.10300723 0.53721879 0.30876083
0.84972611 0.45825040 0.06460680
0.84432729 0.22886161 0.44201087
0.09913035 0.45830769 0.19319450
0.09437457 0.22820611 0.31417183
0.34539346 0.65691983 0.52162469
0.84781406 0.30733185 0.56427731
0.84906801 0.38309297 0.93903377
0.09798754 0.30744518 0.69306196
0.09899214 0.38538639 0.81209219
0.85016997 0.53701992 0.94867180
0.09898288 0.54111435 0.82184037
0.84976789 0.46391353 0.56340982
0.84428515 0.22811743 0.94274798
0.09869946 0.46416286 0.69310570
0.09431798 0.22886685 0.81493253
0.34773636 0.30662785 0.06354337
0.34820964 0.38505619 0.44465064
0.59776414 0.30658053 0.19299752
0.59835438 0.38286236 0.31775017
0.35544849 0.53880989 0.43271581
0.60565259 0.53688080 0.30701634
0.34860608 0.45790560 0.06567400
0.34448548 0.22880525 0.44198030
0.59993513 0.45803325 0.19220583
0.59441367 0.22811822 0.31403325
0.34809638 0.30731641 0.56418488
0.34851184 0.38303961 0.93927967
0.59792525 0.30744315 0.69331951
0.59871754 0.38522145 0.81261938
0.34729705 0.53654275 0.95042646
0.59688981 0.53878681 0.82485810
0.34898162 0.46347200 0.56409847
0.34415988 0.22806260 0.94283443
0.59944278 0.46352145 0.69244400
0.59423806 0.22886713 0.81504270
0.60360716 0.65764309 0.74105125
0.36244857 0.59274341 0.51797655
0.11140223 0.58958147 0.21309403
0.33356916 0.17765814 0.54154044
0.08335095 0.17655405 0.21602189
0.36095532 0.58858742 0.04610176
0.11382771 0.59562114 0.74287947
0.33329749 0.17644131 0.04105453
0.08354109 0.17786043 0.71495693
0.84287193 0.59555610 0.51757462
0.61352809 0.58894036 0.21085221
0.83347012 0.17777330 0.54172114
0.58347956 0.17643750 0.21596650
0.86162523 0.58928546 0.04430906
0.59221840 0.59347193 0.74316270
0.83351905 0.17651662 0.04101346
0.58347975 0.17787798 0.71504175
0.01162887 0.59299694 0.15278282
0.93277507 0.17451992 0.60189188
0.18233941 0.17311336 0.15581683
0.26147704 0.59317375 0.10609091
0.01317323 0.62161767 0.74103958
0.93244800 0.17317961 0.10131190
0.18289065 0.17454206 0.65485286
0.93991047 0.62093270 0.51778337
0.51238295 0.59285641 0.15173955
0.43280491 0.17439148 0.60175023
0.68243112 0.17305134 0.15571794
0.76189490 0.59329321 0.10472106
0.43230676 0.17304643 0.10126208
0.68284112 0.17460703 0.65492496
0.45776209 0.72483129 0.64017046
0.46757042 0.68368771 0.63497004
0.80682154 0.67225068 0.72164414
0.39029046 0.68049077 0.38786620
0.56245480 0.68116961 0.87469415
0.14027308 0.67055118 0.53598320
0.42362071 0.79360458 0.66603713
0.57968129 0.79559117 0.56297689
position of ions in cartesian coordinates (Angst):
6.49757935 7.76680044 0.68780101
6.49899403 9.75235072 4.82081769
0.74901308 7.76772764 2.09355489
0.75094004 9.70002198 3.44697705
6.53992250 13.69554154 4.71567146
0.78935470 13.60571052 3.34612139
6.51153615 11.60574128 0.70016069
6.47016446 5.79619491 4.79018672
0.75964579 11.60719222 2.09369903
0.72320177 5.77959358 3.40476181
2.64678462 16.63728300 5.65298239
6.49688392 7.78354790 6.11521992
6.50649307 9.70228918 10.17655311
0.75088832 7.78641812 7.51089266
0.75858667 9.76037279 8.80085421
6.51493750 13.60067390 10.28100295
0.75851571 13.70437025 8.90649777
6.51185632 11.74916684 6.10581871
6.46984153 5.77734766 10.21680497
0.75634383 11.75548142 7.51136668
0.72276811 5.79632762 8.83163571
2.66473850 7.76571825 0.68863602
2.66836529 9.75201008 4.81879459
4.58072638 7.76451982 2.09156430
4.58524945 9.69644870 3.44354121
2.72383732 13.64600704 4.68945374
4.64117636 13.59715052 3.32721590
2.67140325 11.59700881 0.71172621
2.63982668 5.79476752 4.78985543
4.59736289 11.60024170 2.08298455
4.55505139 5.77736766 3.40325998
2.66749737 7.78315686 6.11421823
2.67068108 9.70093777 10.17921800
4.58196098 7.78636671 7.51368379
4.58803238 9.75619549 8.80656750
2.66137202 13.58858900 10.30001866
4.57402630 13.64542251 8.93920169
2.67428105 11.73798457 6.11328178
2.63733158 5.77595902 10.21774185
4.59358997 11.73923695 7.50419566
4.55370568 5.79633471 8.83282965
4.62550203 16.65560043 8.03096507
2.77747964 15.01193815 5.61344655
0.85368643 14.93185823 2.30935541
2.55617383 4.49940559 5.86881455
0.63872666 4.47144318 2.34108539
2.76603671 14.90668272 0.49961676
0.87227312 15.08482012 8.05077797
2.55409200 4.46858791 0.44491862
0.64018373 4.50452882 7.74817414
6.45901189 15.08317290 5.60909073
4.70152711 14.91562135 2.28506022
6.38696488 4.50232215 5.87077284
4.47126222 4.46849141 2.34048511
6.60272030 14.92436142 0.48018880
4.53822882 15.03038879 8.05384740
6.38733983 4.47049522 0.44447353
4.47126367 4.50497330 7.74909336
0.08911319 15.01835910 1.65574714
7.14794864 4.41992640 6.52285880
1.39728513 4.38430358 1.68862750
2.00372471 15.02283703 1.14973478
0.10094778 15.74321343 8.03083860
7.14544227 4.38598144 1.09794340
1.40150934 4.42048712 7.09681071
7.20262792 15.72586575 5.61135300
3.92644178 15.01480001 1.64444096
3.31662731 4.41667350 6.52132370
5.22953792 4.38273285 1.68755580
5.83847681 15.02586250 1.13488935
3.31280993 4.38260850 1.09740349
5.23267979 4.42213256 7.09759207
3.50787667 18.35722222 6.93769372
3.58303889 17.31521168 6.88133542
6.18275414 17.02555517 7.82064517
2.99083482 17.23424534 4.20340685
4.31014738 17.25143778 9.47928792
1.07492664 16.98251329 5.80858929
3.24624786 20.09898831 7.21801755
4.44215569 20.14930109 6.10112693
--------------------------------------------------------------------------------------------------------
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 810221. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9206. 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 2352
Maximum index for augmentation-charges 4216 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2088137E+04 (-0.1160619E+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 = 21728.60184209
-Hartree energ DENC = -35912.64139447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66281679
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00401948
eigenvalues EBANDS = -537.57724483
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.13739194 eV
energy without entropy = 2088.13337247 energy(sigma->0) = 2088.13605212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2228659E+04 (-0.2139599E+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 = 21728.60184209
-Hartree energ DENC = -35912.64139447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66281679
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00659387
eigenvalues EBANDS = -2766.23919276
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.52198159 eV
energy without entropy = -140.52857546 energy(sigma->0) = -140.52417955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3211544E+03 (-0.3173656E+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 = 21728.60184209
-Hartree energ DENC = -35912.64139447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66281679
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00382015
eigenvalues EBANDS = -3087.38322410
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.67642695 eV
energy without entropy = -461.67260680 energy(sigma->0) = -461.67515357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1374938E+02 (-0.1354344E+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 = 21728.60184209
-Hartree energ DENC = -35912.64139447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66281679
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02209529
eigenvalues EBANDS = -3101.11432408
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.42580206 eV
energy without entropy = -475.40370678 energy(sigma->0) = -475.41843697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4920325E+00 (-0.4917166E+00)
number of electron 325.9999923 magnetization
augmentation part 12.3495202 magnetization
Broyden mixing:
rms(total) = 0.43443E+01 rms(broyden)= 0.43413E+01
rms(prec ) = 0.45501E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.60184209
-Hartree energ DENC = -35912.64139447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66281679
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02436197
eigenvalues EBANDS = -3101.60408985
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.91783452 eV
energy without entropy = -475.89347255 energy(sigma->0) = -475.90971387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1841272E+02 (-0.2026637E+02)
number of electron 325.9999897 magnetization
augmentation part 7.8619310 magnetization
Broyden mixing:
rms(total) = 0.41103E+01 rms(broyden)= 0.41084E+01
rms(prec ) = 0.45088E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5400
0.5400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.60184209
-Hartree energ DENC = -36296.13065045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.02581982
PAW double counting = 19970.59158028 -19302.23183331
entropy T*S EENTRO = 0.02438537
eigenvalues EBANDS = -2720.26813468
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.50511667 eV
energy without entropy = -457.52950204 energy(sigma->0) = -457.51324513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.7087683E+01 (-0.4260097E+01)
number of electron 325.9999946 magnetization
augmentation part 9.4153181 magnetization
Broyden mixing:
rms(total) = 0.20036E+01 rms(broyden)= 0.20011E+01
rms(prec ) = 0.21021E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7719
1.1566 0.3872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.60184209
-Hartree energ DENC = -36338.76351864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38170805
PAW double counting = 23598.02221418 -22927.59729517
entropy T*S EENTRO = -0.02975199
eigenvalues EBANDS = -2670.91450608
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.41743335 eV
energy without entropy = -450.38768136 energy(sigma->0) = -450.40751602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.4549618E+01 (-0.8183030E+00)
number of electron 325.9999941 magnetization
augmentation part 9.5105781 magnetization
Broyden mixing:
rms(total) = 0.11400E+01 rms(broyden)= 0.11399E+01
rms(prec ) = 0.12395E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1179
0.4245 0.9371 1.9922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.60184209
-Hartree energ DENC = -36383.40558966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.96686307
PAW double counting = 29062.08329328 -28392.43419763
entropy T*S EENTRO = -0.02525312
eigenvalues EBANDS = -2625.53664754
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.86781531 eV
energy without entropy = -445.84256219 energy(sigma->0) = -445.85939760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.3801928E+00 (-0.1662755E+01)
number of electron 325.9999918 magnetization
augmentation part 8.9087963 magnetization
Broyden mixing:
rms(total) = 0.96298E+00 rms(broyden)= 0.95531E+00
rms(prec ) = 0.99767E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9162
1.9990 0.9643 0.3967 0.3046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.60184209
-Hartree energ DENC = -36419.59653028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.36774008
PAW double counting = 34722.57400320 -34053.99785219
entropy T*S EENTRO = 0.03027734
eigenvalues EBANDS = -2595.10936251
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.24800807 eV
energy without entropy = -446.27828540 energy(sigma->0) = -446.25810051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.4676051E+00 (-0.1414192E+00)
number of electron 325.9999921 magnetization
augmentation part 8.8942268 magnetization
Broyden mixing:
rms(total) = 0.85038E+00 rms(broyden)= 0.85006E+00
rms(prec ) = 0.88879E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9622
1.8174 0.9615 0.4333 0.7994 0.7994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.60184209
-Hartree energ DENC = -36419.92761344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.53544966
PAW double counting = 34878.03741086 -34209.27354553
entropy T*S EENTRO = 0.02754836
eigenvalues EBANDS = -2594.66336913
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78040293 eV
energy without entropy = -445.80795129 energy(sigma->0) = -445.78958572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.9146629E+00 (-0.7569871E-01)
number of electron 325.9999920 magnetization
augmentation part 8.9457380 magnetization
Broyden mixing:
rms(total) = 0.59404E+00 rms(broyden)= 0.59396E+00
rms(prec ) = 0.63337E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1772
2.0297 2.0297 1.0677 0.4417 0.8635 0.6306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.60184209
-Hartree energ DENC = -36414.04323559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.94151434
PAW double counting = 34165.46567220 -33496.10282357
entropy T*S EENTRO = 0.00334848
eigenvalues EBANDS = -2599.61393223
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.86574006 eV
energy without entropy = -444.86908854 energy(sigma->0) = -444.86685622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.6167092E+00 (-0.1098679E+01)
number of electron 325.9999951 magnetization
augmentation part 9.7248708 magnetization
Broyden mixing:
rms(total) = 0.13848E+01 rms(broyden)= 0.13747E+01
rms(prec ) = 0.15088E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0012
2.3000 1.1508 1.1508 0.8150 0.8150 0.4203 0.3564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.60184209
-Hartree energ DENC = -36423.32227852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.93102913
PAW double counting = 33952.69941753 -33282.76713298
entropy T*S EENTRO = -0.00549944
eigenvalues EBANDS = -2591.50170128
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48244925 eV
energy without entropy = -445.47694981 energy(sigma->0) = -445.48061611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.1202782E+01 (-0.7031460E-01)
number of electron 325.9999923 magnetization
augmentation part 9.0105027 magnetization
Broyden mixing:
rms(total) = 0.34619E+00 rms(broyden)= 0.31725E+00
rms(prec ) = 0.35719E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9446
2.3480 1.1889 1.1889 0.7135 0.7135 0.7075 0.4380 0.2584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.60184209
-Hartree energ DENC = -36422.58579011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90536765
PAW double counting = 34670.85977245 -34001.21750775
entropy T*S EENTRO = 0.01379741
eigenvalues EBANDS = -2591.73902348
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27966753 eV
energy without entropy = -444.29346495 energy(sigma->0) = -444.28426667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.8968434E-01 (-0.1400721E-01)
number of electron 325.9999926 magnetization
augmentation part 9.0771254 magnetization
Broyden mixing:
rms(total) = 0.14429E+00 rms(broyden)= 0.14412E+00
rms(prec ) = 0.16256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9473
2.3336 1.1961 1.1961 0.8715 0.8715 0.7858 0.4242 0.5515 0.2957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.60184209
-Hartree energ DENC = -36425.84461509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.87243066
PAW double counting = 34734.50410374 -34064.87387729
entropy T*S EENTRO = -0.02701507
eigenvalues EBANDS = -2588.48409513
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36935187 eV
energy without entropy = -444.34233681 energy(sigma->0) = -444.36034685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.9957566E-02 (-0.1226530E-02)
number of electron 325.9999926 magnetization
augmentation part 9.0979158 magnetization
Broyden mixing:
rms(total) = 0.10864E+00 rms(broyden)= 0.10861E+00
rms(prec ) = 0.12334E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0326
2.3944 1.2414 1.2414 1.3053 1.3053 0.7561 0.7561 0.4320 0.6085 0.2851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.60184209
-Hartree energ DENC = -36428.39951801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94379239
PAW double counting = 34798.24406769 -34128.61746595
entropy T*S EENTRO = -0.02774277
eigenvalues EBANDS = -2585.98624396
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35939431 eV
energy without entropy = -444.33165154 energy(sigma->0) = -444.35014672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.3464795E-02 (-0.4167534E-02)
number of electron 325.9999928 magnetization
augmentation part 9.1331536 magnetization
Broyden mixing:
rms(total) = 0.31247E-01 rms(broyden)= 0.29473E-01
rms(prec ) = 0.32991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1108
2.4248 2.4248 1.2463 1.2463 1.0092 1.0092 0.7710 0.7710 0.4319 0.5988
0.2851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.60184209
-Hartree energ DENC = -36433.36578020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08762311
PAW double counting = 34895.67581867 -34226.06307929
entropy T*S EENTRO = -0.02158507
eigenvalues EBANDS = -2581.15264303
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35592951 eV
energy without entropy = -444.33434444 energy(sigma->0) = -444.34873449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.9990507E-02 (-0.8609060E-03)
number of electron 325.9999929 magnetization
augmentation part 9.1400788 magnetization
Broyden mixing:
rms(total) = 0.17586E-01 rms(broyden)= 0.16795E-01
rms(prec ) = 0.18425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1063
2.6511 2.4260 1.2021 1.2021 1.0388 1.0388 0.8181 0.8181 0.4317 0.6815
0.6815 0.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.60184209
-Hartree energ DENC = -36437.72963077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19768876
PAW double counting = 34966.94911747 -34297.35702125
entropy T*S EENTRO = -0.01907680
eigenvalues EBANDS = -2576.89071373
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36592002 eV
energy without entropy = -444.34684322 energy(sigma->0) = -444.35956108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.2398690E-02 (-0.2126449E-03)
number of electron 325.9999929 magnetization
augmentation part 9.1430126 magnetization
Broyden mixing:
rms(total) = 0.15798E-01 rms(broyden)= 0.15722E-01
rms(prec ) = 0.17339E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0735
2.5987 2.4403 1.1273 1.1273 1.2211 1.2211 0.8353 0.8353 0.6633 0.6633
0.2851 0.4320 0.5051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.60184209
-Hartree energ DENC = -36438.57139105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21245710
PAW double counting = 34971.64204213 -34302.05536011
entropy T*S EENTRO = -0.01899756
eigenvalues EBANDS = -2576.06078551
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36831871 eV
energy without entropy = -444.34932115 energy(sigma->0) = -444.36198619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.6547218E-03 (-0.1675381E-03)
number of electron 325.9999928 magnetization
augmentation part 9.1420673 magnetization
Broyden mixing:
rms(total) = 0.96208E-02 rms(broyden)= 0.96081E-02
rms(prec ) = 0.10654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0911
2.6738 1.9032 1.8266 0.9551 0.9551 1.0461 1.0461 1.1924 0.7583 0.7583
0.8190 0.4318 0.6252 0.2851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.60184209
-Hartree energ DENC = -36439.14978692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22223366
PAW double counting = 34971.40679647 -34301.82587655
entropy T*S EENTRO = -0.01923484
eigenvalues EBANDS = -2575.48682155
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36897343 eV
energy without entropy = -444.34973859 energy(sigma->0) = -444.36256181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2488
total energy-change (2. order) :-0.5492470E-03 (-0.3761060E-04)
number of electron 325.9999928 magnetization
augmentation part 9.1403486 magnetization
Broyden mixing:
rms(total) = 0.56066E-02 rms(broyden)= 0.55965E-02
rms(prec ) = 0.65407E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1567
2.6060 2.6060 1.6539 1.6539 1.1007 1.1007 1.0029 1.0029 0.8931 0.8931
0.7555 0.7555 0.4318 0.6089 0.2851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.60184209
-Hartree energ DENC = -36439.69220953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24086836
PAW double counting = 34974.49288636 -34304.91372765
entropy T*S EENTRO = -0.01934096
eigenvalues EBANDS = -2574.96171555
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36952268 eV
energy without entropy = -444.35018171 energy(sigma->0) = -444.36307569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1622038E-02 (-0.4461737E-04)
number of electron 325.9999929 magnetization
augmentation part 9.1432424 magnetization
Broyden mixing:
rms(total) = 0.90035E-02 rms(broyden)= 0.89783E-02
rms(prec ) = 0.10300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1678
2.6779 2.6779 1.9420 1.9420 1.0862 1.0862 0.9333 0.9333 0.9807 0.8361
0.8361 0.7145 0.7145 0.4318 0.6076 0.2851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.60184209
-Hartree energ DENC = -36440.75674969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25074845
PAW double counting = 34959.13632316 -34289.55412639
entropy T*S EENTRO = -0.01895537
eigenvalues EBANDS = -2573.91210117
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37114471 eV
energy without entropy = -444.35218935 energy(sigma->0) = -444.36482626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.4608372E-03 (-0.1080481E-04)
number of electron 325.9999929 magnetization
augmentation part 9.1440681 magnetization
Broyden mixing:
rms(total) = 0.92105E-02 rms(broyden)= 0.92099E-02
rms(prec ) = 0.10401E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1717
3.0650 2.4972 1.8701 1.8701 1.0062 1.0062 1.1068 1.1068 1.0269 0.8910
0.8910 0.7365 0.7365 0.7818 0.4318 0.6104 0.2851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.60184209
-Hartree energ DENC = -36440.99209430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24834844
PAW double counting = 34949.01917063 -34279.43483966
entropy T*S EENTRO = -0.01892836
eigenvalues EBANDS = -2573.67697861
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37160555 eV
energy without entropy = -444.35267719 energy(sigma->0) = -444.36529610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.4154912E-03 (-0.1803901E-04)
number of electron 325.9999928 magnetization
augmentation part 9.1427631 magnetization
Broyden mixing:
rms(total) = 0.48082E-02 rms(broyden)= 0.47878E-02
rms(prec ) = 0.55077E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1614
2.9344 2.6328 1.8082 1.8082 1.1870 1.1870 1.0485 1.0485 0.9172 0.9172
0.2851 0.4318 0.9894 0.7465 0.7465 0.6079 0.8043 0.8043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.60184209
-Hartree energ DENC = -36441.27420956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25077640
PAW double counting = 34948.52172334 -34278.93792252
entropy T*S EENTRO = -0.01910174
eigenvalues EBANDS = -2573.39700326
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37202104 eV
energy without entropy = -444.35291930 energy(sigma->0) = -444.36565380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.3244894E-03 (-0.2102800E-05)
number of electron 325.9999928 magnetization
augmentation part 9.1411810 magnetization
Broyden mixing:
rms(total) = 0.19342E-02 rms(broyden)= 0.18891E-02
rms(prec ) = 0.23183E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2917
4.0464 2.3009 2.3009 2.0638 2.0638 1.0012 1.0012 1.1754 1.1754 0.9413
0.9413 1.0560 0.7456 0.7456 0.8291 0.8291 0.4318 0.6087 0.2851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.60184209
-Hartree energ DENC = -36441.42296823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25166294
PAW double counting = 34948.79534439 -34279.21153172
entropy T*S EENTRO = -0.01928062
eigenvalues EBANDS = -2573.24928858
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37234553 eV
energy without entropy = -444.35306491 energy(sigma->0) = -444.36591866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.7380300E-03 (-0.8989159E-05)
number of electron 325.9999928 magnetization
augmentation part 9.1390898 magnetization
Broyden mixing:
rms(total) = 0.36181E-02 rms(broyden)= 0.35638E-02
rms(prec ) = 0.39888E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3020
4.6126 2.6032 2.3638 1.9457 1.9457 1.1995 1.1995 1.0195 1.0195 0.9555
0.9555 1.0070 0.2851 0.4318 0.8480 0.8480 0.7423 0.7423 0.6082 0.7072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.60184209
-Hartree energ DENC = -36441.92530546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25524010
PAW double counting = 34948.50784300 -34278.92274501
entropy T*S EENTRO = -0.01960312
eigenvalues EBANDS = -2572.75222936
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37308356 eV
energy without entropy = -444.35348044 energy(sigma->0) = -444.36654919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.7264040E-04 (-0.2292925E-05)
number of electron 325.9999928 magnetization
augmentation part 9.1390533 magnetization
Broyden mixing:
rms(total) = 0.33534E-02 rms(broyden)= 0.33524E-02
rms(prec ) = 0.37169E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3116
4.7159 2.7400 2.4881 1.8755 1.8755 1.4357 1.4357 1.0108 1.0108 1.0065
1.0065 0.9095 0.9095 0.9458 0.2851 0.4318 0.7392 0.7392 0.6077 0.6877
0.6877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.60184209
-Hartree energ DENC = -36442.02429152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25541035
PAW double counting = 34948.09289223 -34278.50853316
entropy T*S EENTRO = -0.01958978
eigenvalues EBANDS = -2572.65276062
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37315620 eV
energy without entropy = -444.35356643 energy(sigma->0) = -444.36662628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.2157299E-04 (-0.7065029E-06)
number of electron 325.9999928 magnetization
augmentation part 9.1403163 magnetization
Broyden mixing:
rms(total) = 0.67661E-03 rms(broyden)= 0.61591E-03
rms(prec ) = 0.67359E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3666
5.6005 2.7736 2.4494 2.0135 2.0135 1.4536 1.4536 0.9991 0.9991 1.0828
1.0828 0.9082 0.9082 0.2851 0.4318 0.7432 0.7432 0.9922 0.6084 0.8939
0.8147 0.8147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.60184209
-Hartree energ DENC = -36442.09064444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25558852
PAW double counting = 34948.33620521 -34278.75182384
entropy T*S EENTRO = -0.01942061
eigenvalues EBANDS = -2572.58679891
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37317778 eV
energy without entropy = -444.35375717 energy(sigma->0) = -444.36670424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.3909724E-04 (-0.6976594E-06)
number of electron 325.9999928 magnetization
augmentation part 9.1402572 magnetization
Broyden mixing:
rms(total) = 0.65283E-03 rms(broyden)= 0.65207E-03
rms(prec ) = 0.70846E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4036
6.3237 2.7230 2.7230 1.5686 1.5686 1.7280 1.7280 1.7122 1.0000 1.0000
1.1035 1.1035 0.2851 0.9213 0.9213 0.4318 0.7434 0.7434 0.9587 0.6085
0.8103 0.8103 0.7678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.60184209
-Hartree energ DENC = -36442.15217882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25631861
PAW double counting = 34949.19945522 -34279.61500667
entropy T*S EENTRO = -0.01942816
eigenvalues EBANDS = -2572.52609335
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37321687 eV
energy without entropy = -444.35378871 energy(sigma->0) = -444.36674082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.2510704E-04 (-0.3737149E-06)
number of electron 325.9999928 magnetization
augmentation part 9.1405484 magnetization
Broyden mixing:
rms(total) = 0.32242E-03 rms(broyden)= 0.31142E-03
rms(prec ) = 0.35707E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3973
6.7338 2.6715 2.6715 1.9648 1.9648 1.5141 1.5141 0.9974 0.9974 1.1920
1.1920 1.0216 1.0216 0.9209 0.9209 0.2851 0.4318 0.9717 0.9717 0.7422
0.7422 0.6084 0.7422 0.7422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.60184209
-Hartree energ DENC = -36442.17271391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25594843
PAW double counting = 34949.38816879 -34279.80332130
entropy T*S EENTRO = -0.01938647
eigenvalues EBANDS = -2572.50565383
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37324198 eV
energy without entropy = -444.35385551 energy(sigma->0) = -444.36677982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.6726463E-05 (-0.7930919E-07)
number of electron 325.9999928 magnetization
augmentation part 9.1405484 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.60184209
-Hartree energ DENC = -36442.18253786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25597063
PAW double counting = 34949.37372928 -34279.78882876
entropy T*S EENTRO = -0.01937830
eigenvalues EBANDS = -2572.49592001
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37324871 eV
energy without entropy = -444.35387041 energy(sigma->0) = -444.36678927
--------------------------------------------------------------------------------------------------------
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 -89.5852 2 -89.6325 3 -89.5858 4 -89.5987 5 -89.7304
6 -89.7461 7 -89.4605 8 -89.9277 9 -89.4654 10 -89.9208
11 -90.6027 12 -89.5574 13 -89.5994 14 -89.5582 15 -89.6363
16 -89.7203 17 -89.7066 18 -89.5732 19 -89.9192 20 -89.5692
21 -89.9275 22 -89.5823 23 -89.6389 24 -89.5834 25 -89.5987
26 -89.8692 27 -89.6999 28 -89.4401 29 -89.9290 30 -89.4470
31 -89.9188 32 -89.5602 33 -89.5989 34 -89.5611 35 -89.6426
36 -89.6734 37 -89.8541 38 -89.5979 39 -89.9186 40 -89.6006
41 -89.9274 42 -90.5865 43 -76.6145 44 -76.6085 45 -76.7227
46 -76.7285 47 -76.5404 48 -76.4528 49 -76.7281 50 -76.7234
51 -76.3636 52 -76.5511 53 -76.7213 54 -76.7259 55 -76.5701
56 -76.6248 57 -76.7276 58 -76.7214 59 -39.8300 60 -40.0290
61 -40.0619 62 -39.7766 63 -39.9940 64 -40.0606 65 -40.0314
66 -40.2078 67 -39.7397 68 -40.0323 69 -40.0606 70 -39.7425
71 -40.0618 72 -40.0289 73 -38.6331 74 -68.5152 75 -80.9905
76 -80.5514 77 -80.6107 78 -81.0066 79 -79.9069 80 -79.6666
E-fermi : -0.5507 XC(G=0): -5.5685 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2900 2.00000
2 -25.2668 2.00000
3 -24.6482 2.00000
4 -24.5844 2.00000
5 -24.0332 2.00000
6 -21.4644 2.00000
7 -21.4215 2.00000
8 -21.3765 2.00000
9 -20.9340 2.00000
10 -20.9333 2.00000
11 -20.9280 2.00000
12 -20.9270 2.00000
13 -20.8943 2.00000
14 -20.8103 2.00000
15 -20.7804 2.00000
16 -20.7763 2.00000
17 -20.6796 2.00000
18 -20.6514 2.00000
19 -20.6114 2.00000
20 -20.4931 2.00000
21 -20.4314 2.00000
22 -20.2403 2.00000
23 -16.5416 2.00000
24 -12.1077 2.00000
25 -11.4432 2.00000
26 -11.1180 2.00000
27 -11.0363 2.00000
28 -10.7481 2.00000
29 -10.7273 2.00000
30 -10.4908 2.00000
31 -10.4283 2.00000
32 -10.2350 2.00000
33 -10.1933 2.00000
34 -10.0905 2.00000
35 -10.0725 2.00000
36 -9.9833 2.00000
37 -9.9795 2.00000
38 -9.8443 2.00000
39 -9.8141 2.00000
40 -9.7929 2.00000
41 -9.5165 2.00000
42 -9.4784 2.00000
43 -9.3971 2.00000
44 -9.3861 2.00000
45 -9.2460 2.00000
46 -9.1511 2.00000
47 -9.0850 2.00000
48 -8.9070 2.00000
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50 -8.7020 2.00000
51 -8.6317 2.00000
52 -8.4999 2.00000
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54 -8.2516 2.00000
55 -8.1562 2.00000
56 -8.0623 2.00000
57 -7.9377 2.00000
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60 -7.5576 2.00000
61 -7.4803 2.00000
62 -7.4520 2.00000
63 -7.3762 2.00000
64 -7.3601 2.00000
65 -7.1542 2.00000
66 -7.0647 2.00000
67 -7.0009 2.00000
68 -6.9114 2.00000
69 -6.8837 2.00000
70 -6.7913 2.00000
71 -6.7330 2.00000
72 -6.6722 2.00000
73 -6.5916 2.00000
74 -6.5850 2.00000
75 -6.5322 2.00000
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77 -6.4449 2.00000
78 -6.3506 2.00000
79 -6.1805 2.00000
80 -6.1084 2.00000
81 -6.0508 2.00000
82 -5.9600 2.00000
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84 -5.8041 2.00000
85 -5.6301 2.00000
86 -5.6013 2.00000
87 -5.5261 2.00000
88 -5.5001 2.00000
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90 -5.4424 2.00000
91 -5.3233 2.00000
92 -5.2573 2.00000
93 -5.2329 2.00000
94 -5.1843 2.00000
95 -5.0612 2.00000
96 -4.9361 2.00000
97 -4.9233 2.00000
98 -4.8363 2.00000
99 -4.7838 2.00000
100 -4.7511 2.00000
101 -4.7508 2.00000
102 -4.7492 2.00000
103 -4.6047 2.00000
104 -4.5881 2.00000
105 -4.5275 2.00000
106 -4.5037 2.00000
107 -4.4512 2.00000
108 -4.4359 2.00000
109 -4.4258 2.00000
110 -4.3897 2.00000
111 -4.3596 2.00000
112 -4.3436 2.00000
113 -4.2866 2.00000
114 -4.2192 2.00000
115 -4.2109 2.00000
116 -4.1853 2.00000
117 -4.1627 2.00000
118 -4.1377 2.00000
119 -4.1215 2.00000
120 -3.9932 2.00000
121 -3.9634 2.00000
122 -3.9410 2.00000
123 -3.8461 2.00000
124 -3.8428 2.00000
125 -3.7913 2.00000
126 -3.5540 2.00000
127 -3.4951 2.00000
128 -3.4697 2.00000
129 -3.4637 2.00000
130 -3.3921 2.00000
131 -3.3164 2.00000
132 -3.2948 2.00000
133 -3.2349 2.00000
134 -3.2167 2.00000
135 -3.2081 2.00000
136 -2.9432 2.00000
137 -2.9060 2.00000
138 -2.5301 2.00000
139 -2.4239 2.00000
140 -2.3961 2.00000
141 -2.3132 2.00000
142 -2.2623 2.00000
143 -2.2138 2.00000
144 -2.2043 2.00000
145 -2.0869 2.00000
146 -2.0791 2.00000
147 -2.0628 2.00000
148 -2.0482 2.00000
149 -2.0012 2.00000
150 -1.9921 2.00000
151 -1.9659 2.00000
152 -1.9125 2.00000
153 -1.8647 2.00000
154 -1.8362 2.00000
155 -1.7157 2.00000
156 -1.6942 2.00000
157 -1.5521 2.00000
158 -1.5363 2.00000
159 -1.4078 2.00000
160 -1.1935 2.00005
161 -0.9961 2.00719
162 -0.7368 2.03259
163 -0.4782 0.42844
164 -0.4231 0.12716
165 0.5556 -0.00000
166 0.8833 -0.00000
167 0.8892 -0.00000
168 0.9487 -0.00000
169 0.9526 -0.00000
170 0.9555 -0.00000
171 1.1278 -0.00000
172 1.1556 -0.00000
173 1.1797 -0.00000
174 1.2408 -0.00000
175 1.2892 -0.00000
176 1.4589 -0.00000
177 1.4725 -0.00000
178 1.6216 -0.00000
179 1.7705 -0.00000
180 1.8106 -0.00000
181 1.9462 -0.00000
182 1.9465 -0.00000
183 2.3124 -0.00000
184 2.3192 -0.00000
185 2.3961 -0.00000
186 2.4695 -0.00000
187 2.4805 -0.00000
188 2.5109 -0.00000
189 2.6405 -0.00000
190 2.6881 -0.00000
191 2.6957 -0.00000
192 2.7327 -0.00000
193 2.7621 -0.00000
194 2.7750 -0.00000
195 2.7861 -0.00000
196 3.0601 -0.00000
197 3.0678 -0.00000
198 3.1396 -0.00000
199 3.2219 -0.00000
200 3.4096 -0.00000
201 3.4226 -0.00000
202 3.4278 -0.00000
203 3.4506 -0.00000
204 3.4651 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2837 2.00000
2 -25.2718 2.00000
3 -24.6477 2.00000
4 -24.5839 2.00000
5 -24.0324 2.00000
6 -21.3070 2.00000
7 -21.3056 2.00000
8 -21.2742 2.00000
9 -21.2727 2.00000
10 -21.2145 2.00000
11 -21.1948 2.00000
12 -20.8939 2.00000
13 -20.7657 2.00000
14 -20.7032 2.00000
15 -20.6423 2.00000
16 -20.6134 2.00000
17 -20.6124 2.00000
18 -20.6086 2.00000
19 -20.5726 2.00000
20 -20.5713 2.00000
21 -20.4158 2.00000
22 -20.3783 2.00000
23 -16.5411 2.00000
24 -11.5864 2.00000
25 -11.5698 2.00000
26 -11.0012 2.00000
27 -10.9446 2.00000
28 -10.7948 2.00000
29 -10.6842 2.00000
30 -10.5881 2.00000
31 -10.5689 2.00000
32 -10.5471 2.00000
33 -10.4109 2.00000
34 -10.3427 2.00000
35 -10.2641 2.00000
36 -10.1326 2.00000
37 -10.0708 2.00000
38 -10.0352 2.00000
39 -9.9923 2.00000
40 -9.6201 2.00000
41 -9.5896 2.00000
42 -9.4368 2.00000
43 -9.3858 2.00000
44 -9.3088 2.00000
45 -9.2500 2.00000
46 -9.1422 2.00000
47 -9.1390 2.00000
48 -9.1223 2.00000
49 -9.0855 2.00000
50 -8.6090 2.00000
51 -8.4691 2.00000
52 -8.4141 2.00000
53 -8.2060 2.00000
54 -8.2013 2.00000
55 -8.1229 2.00000
56 -8.0556 2.00000
57 -8.0144 2.00000
58 -7.8323 2.00000
59 -7.6278 2.00000
60 -7.3748 2.00000
61 -7.3443 2.00000
62 -7.2762 2.00000
63 -7.2725 2.00000
64 -7.1908 2.00000
65 -7.1656 2.00000
66 -7.1414 2.00000
67 -7.0175 2.00000
68 -6.9202 2.00000
69 -6.9042 2.00000
70 -6.6278 2.00000
71 -6.5273 2.00000
72 -6.4582 2.00000
73 -6.4286 2.00000
74 -6.4017 2.00000
75 -6.3137 2.00000
76 -6.1572 2.00000
77 -5.9894 2.00000
78 -5.8633 2.00000
79 -5.8354 2.00000
80 -5.8173 2.00000
81 -5.7684 2.00000
82 -5.7492 2.00000
83 -5.6603 2.00000
84 -5.6532 2.00000
85 -5.6208 2.00000
86 -5.5207 2.00000
87 -5.4626 2.00000
88 -5.4265 2.00000
89 -5.2709 2.00000
90 -5.2197 2.00000
91 -5.2061 2.00000
92 -5.1932 2.00000
93 -5.1285 2.00000
94 -5.1237 2.00000
95 -5.1116 2.00000
96 -4.9768 2.00000
97 -4.9563 2.00000
98 -4.9430 2.00000
99 -4.9132 2.00000
100 -4.8592 2.00000
101 -4.8040 2.00000
102 -4.7683 2.00000
103 -4.7437 2.00000
104 -4.7100 2.00000
105 -4.6776 2.00000
106 -4.6501 2.00000
107 -4.5877 2.00000
108 -4.5546 2.00000
109 -4.4579 2.00000
110 -4.3875 2.00000
111 -4.3738 2.00000
112 -4.3518 2.00000
113 -4.3375 2.00000
114 -4.2601 2.00000
115 -4.2290 2.00000
116 -4.2027 2.00000
117 -4.1630 2.00000
118 -4.1407 2.00000
119 -4.0990 2.00000
120 -4.0492 2.00000
121 -4.0055 2.00000
122 -3.9855 2.00000
123 -3.8747 2.00000
124 -3.8348 2.00000
125 -3.7366 2.00000
126 -3.7118 2.00000
127 -3.6730 2.00000
128 -3.6639 2.00000
129 -3.5882 2.00000
130 -3.5830 2.00000
131 -3.4555 2.00000
132 -3.4148 2.00000
133 -3.2364 2.00000
134 -3.2083 2.00000
135 -3.1183 2.00000
136 -3.0946 2.00000
137 -3.0167 2.00000
138 -3.0132 2.00000
139 -2.8583 2.00000
140 -2.8409 2.00000
141 -2.8318 2.00000
142 -2.7923 2.00000
143 -2.6760 2.00000
144 -2.6346 2.00000
145 -2.5266 2.00000
146 -2.4644 2.00000
147 -2.4048 2.00000
148 -2.2612 2.00000
149 -2.1919 2.00000
150 -2.0806 2.00000
151 -2.0777 2.00000
152 -1.9808 2.00000
153 -1.9679 2.00000
154 -1.9323 2.00000
155 -1.9230 2.00000
156 -1.7889 2.00000
157 -1.7802 2.00000
158 -1.6968 2.00000
159 -1.6710 2.00000
160 -1.6154 2.00000
161 -1.5989 2.00000
162 -1.4680 2.00000
163 -1.4537 2.00000
164 -0.4768 0.41937
165 0.6197 -0.00000
166 0.6277 -0.00000
167 1.0963 -0.00000
168 1.0973 -0.00000
169 1.7928 -0.00000
170 1.8052 -0.00000
171 1.8532 -0.00000
172 1.8606 -0.00000
173 1.8836 -0.00000
174 1.8914 -0.00000
175 2.0414 -0.00000
176 2.0455 -0.00000
177 2.2397 -0.00000
178 2.2540 -0.00000
179 2.4342 -0.00000
180 2.4458 -0.00000
181 2.5117 -0.00000
182 2.5149 -0.00000
183 2.6110 -0.00000
184 2.6250 -0.00000
185 2.6303 -0.00000
186 2.6463 -0.00000
187 2.6499 -0.00000
188 2.6628 -0.00000
189 2.8476 -0.00000
190 2.8526 -0.00000
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192 2.8965 -0.00000
193 3.0561 -0.00000
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196 3.5896 -0.00000
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200 3.7430 -0.00000
201 3.7517 -0.00000
202 3.7593 -0.00000
203 3.8669 -0.00000
204 3.8824 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2893 2.00000
2 -25.2662 2.00000
3 -24.6479 2.00000
4 -24.5842 2.00000
5 -24.0330 2.00000
6 -21.4470 2.00000
7 -21.4397 2.00000
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10 -20.9330 2.00000
11 -20.9281 2.00000
12 -20.9271 2.00000
13 -20.8935 2.00000
14 -20.8103 2.00000
15 -20.7813 2.00000
16 -20.7794 2.00000
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19 -20.6062 2.00000
20 -20.4717 2.00000
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25 -11.8299 2.00000
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102 -4.7906 2.00000
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104 -4.6282 2.00000
105 -4.5554 2.00000
106 -4.5447 2.00000
107 -4.5390 2.00000
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110 -4.3999 2.00000
111 -4.3299 2.00000
112 -4.2918 2.00000
113 -4.2807 2.00000
114 -4.2678 2.00000
115 -4.2182 2.00000
116 -4.2088 2.00000
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118 -4.1313 2.00000
119 -4.0858 2.00000
120 -4.0745 2.00000
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122 -4.0043 2.00000
123 -3.7982 2.00000
124 -3.7503 2.00000
125 -3.3957 2.00000
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127 -3.3454 2.00000
128 -3.3292 2.00000
129 -3.2162 2.00000
130 -3.2078 2.00000
131 -3.1850 2.00000
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133 -3.1642 2.00000
134 -3.1277 2.00000
135 -2.9125 2.00000
136 -2.9008 2.00000
137 -2.7214 2.00000
138 -2.6988 2.00000
139 -2.5957 2.00000
140 -2.5415 2.00000
141 -2.5293 2.00000
142 -2.4626 2.00000
143 -2.4439 2.00000
144 -2.4144 2.00000
145 -2.3842 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 27732.62436-33131.63421 27127.54623 55.00528 -54.46499 -151.51864
Hartree 32144.44900-26863.58850 31161.16037 47.76958 -53.31658 -96.85223
E(xc) -1327.76118 -1329.45675 -1327.26133 0.03647 0.05818 -0.21401
Local -64120.54298 55716.04389-62521.65878 -111.70834 108.50466 223.75204
n-local 898.67175 908.24680 908.27875 -1.63783 -0.21836 0.06474
augment -27.42450 -17.33858 -25.05878 0.44193 0.14954 5.37117
Kinetic 4551.32221 4555.17643 4512.98581 10.42320 -1.48598 18.10708
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.1046835 -17.9942539 -19.4510940 0.3302908 -0.7735316 -1.2898461
in kB -3.1267722 -13.7072523 -14.8170108 0.2516014 -0.5892433 -0.9825495
external PRESSURE = -10.5503451 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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-.411E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.353E+02 -.527E+01 0.805E+00 -.466E+01 -.104E-04 0.482E-03 0.101E-04
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.109E+03 -.358E+02 -.530E+01 0.845E+00 0.470E+01 -.255E-04 0.321E-03 -.315E-04
0.421E+02 -.853E+02 -.291E+02 -.473E+02 0.863E+02 0.336E+02 0.513E+01 -.104E+01 -.451E+01 0.179E-03 -.694E-03 -.164E-03
0.411E+02 -.115E+03 -.170E+02 -.453E+02 0.119E+03 0.167E+02 0.529E+01 -.481E+01 0.273E+00 0.179E-03 -.977E-03 0.535E-04
-.415E+02 0.108E+03 -.311E+02 0.468E+02 -.109E+03 0.358E+02 -.529E+01 0.826E+00 -.470E+01 0.646E-06 0.310E-03 -.144E-04
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.817E+00 0.466E+01 0.921E-05 0.471E-03 0.383E-04
-.420E+02 -.116E+03 0.177E+02 0.478E+02 0.121E+03 -.175E+02 -.591E+01 -.541E+01 -.170E+00 0.152E-03 -.741E-03 0.122E-04
0.382E+02 -.818E+02 0.300E+02 -.434E+02 0.827E+02 -.344E+02 0.518E+01 -.916E+00 0.440E+01 -.204E-03 -.646E-03 -.209E-03
-.412E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.808E+00 -.467E+01 -.594E-04 0.482E-03 -.217E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.109E+03 -.359E+02 -.530E+01 0.835E+00 0.471E+01 -.386E-04 0.320E-03 -.188E-04
0.349E+02 -.846E+02 -.332E+02 -.399E+02 0.855E+02 0.377E+02 0.506E+01 -.922E+00 -.446E+01 0.150E-03 -.696E-03 -.219E-03
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.530E+01 0.836E+00 -.470E+01 -.642E-04 0.310E-03 -.657E-04
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.108E+03 -.352E+02 -.527E+01 0.808E+00 0.466E+01 -.125E-03 0.474E-03 0.146E-03
0.963E+01 -.140E+03 -.743E+01 -.101E+02 0.147E+03 0.781E+01 0.464E+00 -.661E+01 -.352E+00 -.863E-04 -.170E-02 0.136E-03
0.971E+01 -.488E+03 -.826E+01 -.982E+01 0.486E+03 0.846E+01 0.820E-01 0.285E+01 -.276E+00 -.100E-03 -.618E-02 0.284E-03
-.208E+03 -.746E+03 -.503E+02 0.249E+03 0.760E+03 0.438E+02 -.408E+02 -.137E+02 0.646E+01 -.185E-03 -.611E-02 0.952E-03
-.534E+02 -.772E+03 0.321E+03 0.638E+02 0.791E+03 -.363E+03 -.103E+02 -.188E+02 0.424E+02 -.137E-03 -.558E-02 -.128E-02
0.508E+02 -.779E+03 -.324E+03 -.605E+02 0.798E+03 0.367E+03 0.974E+01 -.187E+02 -.430E+02 0.174E-03 -.518E-02 0.148E-02
0.204E+03 -.744E+03 0.561E+02 -.245E+03 0.757E+03 -.514E+02 0.408E+02 -.130E+02 -.475E+01 0.327E-03 -.640E-02 -.274E-03
0.191E+03 -.699E+03 -.189E+03 -.202E+03 0.704E+03 0.200E+03 0.116E+02 -.585E+01 -.109E+02 -.624E-02 -.306E-03 0.742E-02
-.203E+03 -.677E+03 0.208E+03 0.215E+03 0.679E+03 -.219E+03 -.118E+02 -.281E+01 0.110E+02 0.662E-02 0.350E-03 -.658E-02
-----------------------------------------------------------------------------------------------
-.760E+02 0.610E+01 0.398E+00 0.114E-12 0.796E-12 -.853E-13 0.759E+02 -.607E+01 -.420E+00 0.892E-03 -.663E-01 0.155E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49758 7.76680 0.68780 0.000594 0.010827 -0.007646
6.49899 9.75235 4.82082 -0.005084 0.012018 -0.002203
0.74901 7.76773 2.09355 0.002829 0.008694 0.013465
0.75094 9.70002 3.44698 -0.008298 0.005157 -0.000440
6.53992 13.69554 4.71567 -0.001334 -0.184107 -0.100454
0.78935 13.60571 3.34612 0.003437 -0.040611 0.028645
6.51154 11.60574 0.70016 0.010018 -0.022344 0.002098
6.47016 5.79619 4.79019 0.003017 0.010329 -0.011926
0.75965 11.60719 2.09370 -0.014646 -0.024055 -0.003672
0.72320 5.77959 3.40476 -0.000343 0.010100 0.016693
2.64678 16.63728 5.65298 0.001939 0.005033 -0.319700
6.49688 7.78355 6.11522 0.002978 0.003595 -0.004989
6.50649 9.70229 10.17655 0.006628 0.015258 0.002820
0.75089 7.78642 7.51089 0.005877 0.005059 0.014092
0.75859 9.76037 8.80085 -0.004567 -0.005613 -0.009709
6.51494 13.60067 10.28100 -0.001307 -0.054084 -0.039249
0.75852 13.70437 8.90650 -0.012958 -0.835952 0.511050
6.51186 11.74917 6.10582 -0.003324 -0.007121 -0.056171
6.46984 5.77735 10.21680 0.002583 0.007830 -0.017335
0.75634 11.75548 7.51137 -0.004753 0.008302 0.068546
0.72277 5.79633 8.83164 0.001839 0.013258 0.005944
2.66474 7.76572 0.68864 -0.003600 0.000430 -0.012500
2.66837 9.75201 4.81879 0.012149 -0.023368 -0.018242
4.58073 7.76452 2.09156 0.004234 0.009970 0.014697
4.58525 9.69645 3.44354 0.003864 0.012566 -0.001619
2.72384 13.64601 4.68945 -0.003909 -0.113897 -0.075401
4.64118 13.59715 3.32722 -0.011877 -0.016865 0.049067
2.67140 11.59701 0.71173 0.009022 -0.011537 0.002337
2.63983 5.79477 4.78986 0.001907 0.010932 -0.012745
4.59736 11.60024 2.08298 0.010184 -0.020525 -0.010053
4.55505 5.77737 3.40326 0.000400 0.009991 0.013197
2.66750 7.78316 6.11422 -0.005559 -0.002681 -0.004376
2.67068 9.70094 10.17922 -0.004251 0.003210 0.006546
4.58196 7.78637 7.51368 0.000329 -0.009943 0.001588
4.58803 9.75620 8.80657 0.005473 -0.006406 0.001556
2.66137 13.58859 10.30002 -0.009823 -0.066991 -0.077173
4.57403 13.64542 8.93920 0.015225 -0.253642 0.131861
2.67428 11.73798 6.11328 -0.003437 -0.030761 -0.045430
2.63733 5.77596 10.21774 0.002137 0.009997 -0.012256
4.59359 11.73924 7.50420 0.009053 0.014861 0.066215
4.55371 5.79633 8.83283 -0.000610 0.009230 0.010497
4.62550 16.65560 8.03097 -0.031880 -0.001720 0.122859
2.77748 15.01194 5.61345 -0.000457 0.316753 0.093382
0.85369 14.93186 2.30936 -0.010903 0.022620 -0.025641
2.55617 4.49941 5.86881 0.003495 -0.000480 0.007974
0.63873 4.47144 2.34109 0.002872 -0.002615 -0.007891
2.76604 14.90668 0.49962 0.015636 0.054857 0.044982
0.87227 15.08482 8.05078 -1.157730 1.738168 -0.476553
2.55409 4.46859 0.44492 0.003703 -0.005584 0.008744
0.64018 4.50453 7.74817 0.004064 -0.003431 -0.007141
6.45901 15.08317 5.60909 0.132379 0.273056 0.105691
4.70153 14.91562 2.28506 0.005359 0.019886 -0.021350
6.38696 4.50232 5.87077 0.002849 -0.004491 0.006793
4.47126 4.46849 2.34049 0.003231 -0.004499 -0.009313
6.60272 14.92436 0.48019 0.031421 0.049061 0.019923
4.53823 15.03039 8.05385 -0.008688 0.325315 -0.142436
6.38734 4.47050 0.44447 0.002168 -0.004948 0.009149
4.47126 4.50497 7.74909 0.004487 -0.004492 -0.007511
0.08911 15.01836 1.65575 -0.000030 0.018408 -0.002192
7.14795 4.41993 6.52286 0.001241 -0.003460 -0.000275
1.39729 4.38430 1.68863 0.001092 -0.002487 -0.000166
2.00372 15.02284 1.14973 -0.013697 0.011580 0.014736
0.10095 15.74321 8.03084 1.102492 -0.890546 -0.009138
7.14544 4.38598 1.09794 0.000584 -0.003544 0.000106
1.40151 4.42049 7.09681 -0.000474 -0.002107 0.001670
7.20263 15.72587 5.61135 -0.135475 -0.091992 -0.014053
3.92644 15.01480 1.64444 0.001468 0.012854 0.001276
3.31663 4.41667 6.52132 0.000115 -0.001277 -0.000519
5.22954 4.38273 1.68756 -0.000229 -0.003010 0.000259
5.83848 15.02586 1.13489 -0.021181 0.005058 0.005652
3.31281 4.38261 1.09740 0.000639 -0.002619 -0.000398
5.23268 4.42213 7.09759 0.000109 -0.003288 0.000610
3.50788 18.35722 6.93769 -0.004739 -0.099563 0.023833
3.58304 17.31521 6.88134 -0.020640 0.108055 -0.074225
6.18275 17.02556 7.82065 0.072862 -0.054898 -0.048542
2.99083 17.23425 4.20341 0.016264 -0.133691 0.244497
4.31015 17.25144 9.47929 -0.008677 -0.061099 0.014124
1.07493 16.98251 5.80859 -0.045063 -0.053241 0.034685
3.24625 20.09899 7.21802 0.087954 -0.029575 -0.086102
4.44216 20.14930 6.10113 -0.052654 0.046844 0.054877
-----------------------------------------------------------------------------------
total drift: -0.036526 -0.041613 -0.020123
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3732487066 eV
energy without entropy= -444.3538704094 energy(sigma->0) = -444.36678927
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.706
2 0.724 0.924 0.060 1.708
3 0.724 0.926 0.057 1.706
4 0.723 0.931 0.062 1.716
5 0.705 0.928 0.165 1.798
6 0.709 0.929 0.151 1.790
7 0.725 0.939 0.059 1.723
8 0.706 0.915 0.148 1.770
9 0.725 0.939 0.059 1.724
10 0.706 0.917 0.148 1.772
11 0.627 0.949 0.478 2.055
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.725 0.926 0.057 1.708
15 0.723 0.923 0.060 1.707
16 0.709 0.929 0.152 1.790
17 0.706 0.937 0.176 1.819
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.149 1.772
20 0.726 0.919 0.055 1.700
21 0.706 0.915 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.060 1.708
24 0.724 0.926 0.057 1.707
25 0.723 0.930 0.062 1.715
26 0.704 0.921 0.167 1.792
27 0.709 0.930 0.152 1.792
28 0.725 0.941 0.060 1.726
29 0.706 0.915 0.148 1.770
30 0.725 0.940 0.059 1.725
31 0.706 0.917 0.148 1.772
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.931 0.153 1.794
37 0.704 0.922 0.169 1.796
38 0.724 0.923 0.056 1.703
39 0.706 0.917 0.148 1.772
40 0.724 0.921 0.056 1.702
41 0.706 0.916 0.148 1.770
42 0.628 0.955 0.485 2.068
43 1.236 2.975 0.005 4.216
44 1.247 2.934 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.246 2.933 0.009 4.189
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.941 0.010 4.196
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.247 2.934 0.009 4.191
56 1.235 2.980 0.005 4.220
57 1.247 2.932 0.009 4.188
58 1.247 2.932 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 0.137 0.006 0.000 0.144
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 0.146 0.006 0.000 0.152
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.143 0.004 0.000 0.148
74 0.959 2.263 0.008 3.230
75 1.472 3.754 0.005 5.231
76 1.474 3.747 0.006 5.227
77 1.474 3.750 0.006 5.230
78 1.472 3.755 0.005 5.231
79 1.503 3.556 0.004 5.062
80 1.505 3.544 0.004 5.053
--------------------------------------------------
tot 61.81 110.41 5.02 177.24
total amount of memory used by VASP MPI-rank0 810221. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9206. 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): 791.477
User time (sec): 789.301
System time (sec): 2.176
Elapsed time (sec): 791.662
Maximum memory used (kb): 1577064.
Average memory used (kb): N/A
Minor page faults: 178278
Major page faults: 0
Voluntary context switches: 9314