iterations/neb0_image01_iter56_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 20:43:58
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 1.66 6 2.35 27 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 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 2.36
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 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.345 0.657 0.521- 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 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
16 0.850 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36
17 0.099 0.541 0.823- 48 1.66 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.38 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 15 2.37 38 2.38 17 2.39
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 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 2.38 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 1.66 27 2.35 6 2.36 38 2.38
27 0.606 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 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 2.36 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 14 2.37 34 2.37 29 2.39
33 0.348 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 0.348 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 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 0.463 0.693- 35 2.37 38 2.37 18 2.38 37 2.38
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 1.66
44 0.111 0.590 0.213- 59 1.01 6 1.69
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 0.112 0.596 0.742- 63 0.97 17 1.66
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 1.66
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 1.69
56 0.592 0.594 0.743- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 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 0.015 0.621 0.741- 48 0.97
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 1.04
74 0.468 0.684 0.635- 73 1.04 11 1.69 42 1.69
75 0.807 0.672 0.721- 42 1.61
76 0.391 0.680 0.388- 11 1.60
77 0.562 0.681 0.875- 42 1.60
78 0.140 0.670 0.536- 11 1.62
79 0.424 0.794 0.666- 80 1.62
80 0.579 0.796 0.563- 79 1.62
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)
0.847920410 0.306703390 0.063427890
0.848050710 0.385086340 0.444820940
0.097761470 0.306731040 0.193266270
0.097934500 0.383013940 0.318085570
0.853478280 0.540655640 0.435045530
0.102977060 0.537130910 0.308721780
0.849817600 0.458202790 0.064676030
0.844340140 0.228874140 0.441984970
0.099010110 0.458234970 0.193146950
0.094373560 0.228215860 0.314235900
0.345270260 0.656981070 0.521148320
0.847837870 0.307343420 0.564247950
0.849119750 0.383135700 0.939066190
0.098024170 0.307464550 0.693125810
0.098960550 0.385373660 0.812053940
0.850122610 0.536923280 0.948806910
0.098878420 0.540615410 0.822617050
0.849719120 0.463884850 0.563169140
0.844292420 0.228123540 0.942693940
0.098670110 0.464114100 0.693259630
0.094327350 0.228889540 0.814946100
0.347719400 0.306634410 0.063498480
0.348279270 0.384968040 0.444518510
0.597798610 0.306610110 0.193083390
0.598384200 0.382906740 0.317724590
0.355342110 0.538812700 0.432748030
0.605591900 0.536868150 0.307152840
0.348636190 0.457856380 0.065745280
0.344504840 0.228819670 0.441948710
0.600062650 0.457995960 0.192112400
0.594429970 0.228131120 0.314065350
0.348048420 0.307299500 0.564161030
0.348490340 0.383045380 0.939310740
0.597935770 0.307420490 0.693314090
0.598771220 0.385184420 0.812638010
0.347503710 0.536489780 0.950285480
0.597126570 0.538620710 0.824971910
0.348994540 0.463346150 0.563913520
0.344170300 0.228074480 0.942795440
0.599495280 0.463496790 0.692704710
0.594250830 0.228878800 0.815056220
0.603549450 0.657776480 0.741249220
0.362236580 0.593002000 0.518066090
0.111351520 0.589583150 0.213062620
0.333589530 0.177670260 0.541555090
0.083371580 0.176562550 0.216013890
0.360973270 0.588624270 0.046193140
0.111500560 0.596435950 0.742491440
0.333322560 0.176441170 0.041064400
0.083567890 0.177867240 0.714953220
0.842882700 0.595655750 0.517646010
0.613616310 0.588942280 0.210788140
0.833492450 0.177773500 0.541730440
0.583496850 0.176437580 0.215946860
0.861797910 0.589339460 0.044320210
0.592041590 0.593673230 0.742984710
0.833535120 0.176516390 0.041026440
0.583507460 0.177878330 0.715032320
0.011588320 0.593058130 0.152747740
0.932798300 0.174510590 0.601896070
0.182361710 0.173106110 0.155813440
0.261374270 0.593208060 0.106174900
0.014858800 0.621331960 0.740803640
0.932466210 0.173169230 0.101324030
0.182906980 0.174536100 0.654854240
0.939778550 0.620966630 0.517767270
0.512386040 0.592894480 0.151729140
0.432817950 0.174388830 0.601757050
0.682448390 0.173040560 0.155701150
0.761828990 0.593288840 0.104666030
0.432334790 0.173038290 0.101267100
0.682859390 0.174598280 0.654917350
0.457583460 0.724759250 0.640369670
0.467655700 0.683904920 0.634546390
0.806860700 0.672127440 0.721279610
0.390770240 0.680351720 0.388196060
0.562239710 0.681032300 0.875141330
0.140175400 0.670380120 0.536063170
0.424388670 0.793556210 0.665519390
0.579304200 0.795848770 0.563296800
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)
0.84792041 0.30670339 0.06342789
0.84805071 0.38508634 0.44482094
0.09776147 0.30673104 0.19326627
0.09793450 0.38301394 0.31808557
0.85347828 0.54065564 0.43504553
0.10297706 0.53713091 0.30872178
0.84981760 0.45820279 0.06467603
0.84434014 0.22887414 0.44198497
0.09901011 0.45823497 0.19314695
0.09437356 0.22821586 0.31423590
0.34527026 0.65698107 0.52114832
0.84783787 0.30734342 0.56424795
0.84911975 0.38313570 0.93906619
0.09802417 0.30746455 0.69312581
0.09896055 0.38537366 0.81205394
0.85012261 0.53692328 0.94880691
0.09887842 0.54061541 0.82261705
0.84971912 0.46388485 0.56316914
0.84429242 0.22812354 0.94269394
0.09867011 0.46411410 0.69325963
0.09432735 0.22888954 0.81494610
0.34771940 0.30663441 0.06349848
0.34827927 0.38496804 0.44451851
0.59779861 0.30661011 0.19308339
0.59838420 0.38290674 0.31772459
0.35534211 0.53881270 0.43274803
0.60559190 0.53686815 0.30715284
0.34863619 0.45785638 0.06574528
0.34450484 0.22881967 0.44194871
0.60006265 0.45799596 0.19211240
0.59442997 0.22813112 0.31406535
0.34804842 0.30729950 0.56416103
0.34849034 0.38304538 0.93931074
0.59793577 0.30742049 0.69331409
0.59877122 0.38518442 0.81263801
0.34750371 0.53648978 0.95028548
0.59712657 0.53862071 0.82497191
0.34899454 0.46334615 0.56391352
0.34417030 0.22807448 0.94279544
0.59949528 0.46349679 0.69270471
0.59425083 0.22887880 0.81505622
0.60354945 0.65777648 0.74124922
0.36223658 0.59300200 0.51806609
0.11135152 0.58958315 0.21306262
0.33358953 0.17767026 0.54155509
0.08337158 0.17656255 0.21601389
0.36097327 0.58862427 0.04619314
0.11150056 0.59643595 0.74249144
0.33332256 0.17644117 0.04106440
0.08356789 0.17786724 0.71495322
0.84288270 0.59565575 0.51764601
0.61361631 0.58894228 0.21078814
0.83349245 0.17777350 0.54173044
0.58349685 0.17643758 0.21594686
0.86179791 0.58933946 0.04432021
0.59204159 0.59367323 0.74298471
0.83353512 0.17651639 0.04102644
0.58350746 0.17787833 0.71503232
0.01158832 0.59305813 0.15274774
0.93279830 0.17451059 0.60189607
0.18236171 0.17310611 0.15581344
0.26137427 0.59320806 0.10617490
0.01485880 0.62133196 0.74080364
0.93246621 0.17316923 0.10132403
0.18290698 0.17453610 0.65485424
0.93977855 0.62096663 0.51776727
0.51238604 0.59289448 0.15172914
0.43281795 0.17438883 0.60175705
0.68244839 0.17304056 0.15570115
0.76182899 0.59328884 0.10466603
0.43233479 0.17303829 0.10126710
0.68285939 0.17459828 0.65491735
0.45758346 0.72475925 0.64036967
0.46765570 0.68390492 0.63454639
0.80686070 0.67212744 0.72127961
0.39077024 0.68035172 0.38819606
0.56223971 0.68103230 0.87514133
0.14017540 0.67038012 0.53606317
0.42438867 0.79355621 0.66551939
0.57930420 0.79584877 0.56329680
position of ions in cartesian coordinates (Angst):
6.49769889 7.76763140 0.68738454
6.49869740 9.75277366 4.82064018
0.74915592 7.76833167 2.09447682
0.75048187 9.70028765 3.44717602
6.54028941 13.69275287 4.71470152
0.78912351 13.60348485 3.34569820
6.51223725 11.60453550 0.70091095
6.47026293 5.79651224 4.78990604
0.75872437 11.60535050 2.09318372
0.72319403 5.77984051 3.40545615
2.64584053 16.63883398 5.64781984
6.49706638 7.78384092 6.11490174
6.50688956 9.70337137 10.17690446
0.75116902 7.78690869 7.51158462
0.75834459 9.76005039 8.80043968
6.51457457 13.59822637 10.28246717
0.75771522 13.69173400 8.91491485
6.51148259 11.74844049 6.10321039
6.46989724 5.77750240 10.21621933
0.75611892 11.75424652 7.51303486
0.72283992 5.79690227 8.83178277
2.66460853 7.76588439 0.68814954
2.66889887 9.74977757 4.81736267
4.58099053 7.76526897 2.09249490
4.58547796 9.69757268 3.44326399
2.72302212 13.64607820 4.68980292
4.64071129 13.59683014 3.32869519
2.67163399 11.59576225 0.71249869
2.63997504 5.79513273 4.78951308
4.59834009 11.59929728 2.08197203
4.55517630 5.77769437 3.40360785
2.66712985 7.78272860 6.11395976
2.67051632 9.70108390 10.17955471
4.58204160 7.78579281 7.51362505
4.58844374 9.75525766 8.80676940
2.66295568 13.58724747 10.29849082
4.57584062 13.64121583 8.94043508
2.67438006 11.73479726 6.11127743
2.63741143 5.77625990 10.21731931
4.59399228 11.73861240 7.50702105
4.55380354 5.79663026 8.83297617
4.62505979 16.65897869 8.03311052
2.77585514 15.01848725 5.61441691
0.85329783 14.93190077 2.30901501
2.55632993 4.49971254 5.86897331
0.63888475 4.47165845 2.34099869
2.76617427 14.90761599 0.50060707
0.85443994 15.10545616 8.04657278
2.55428411 4.46858436 0.44502558
0.64038910 4.50470129 7.74813393
6.45909442 15.08569666 5.60986440
4.70220315 14.91566997 2.28436588
6.38713599 4.50232722 5.87087363
4.47139471 4.46849344 2.34027227
6.60404356 14.92572903 0.48030964
4.53687391 15.03548696 8.05191848
6.38746298 4.47048940 0.44461420
4.47147602 4.50498216 7.74899116
0.08880245 15.01990881 1.65536697
7.14812665 4.41969010 6.52290420
1.39745602 4.38411996 1.68859076
2.00293717 15.02370597 1.15064500
0.11386447 15.73597749 8.02828166
7.14558181 4.38571855 1.09807486
1.40163448 4.42033618 7.09682566
7.20161701 15.72672506 5.61117852
3.92646546 15.01576418 1.64432814
3.31672723 4.41660639 6.52139761
5.22967026 4.38245983 1.68737384
5.83797173 15.02575182 1.13429298
3.31302473 4.38240234 1.09745789
5.23281979 4.42191096 7.09750960
3.50650781 18.35539772 6.93985261
3.58369239 17.32071278 6.87674421
6.18305423 17.02243397 7.81669467
2.99451143 17.23072373 4.20698163
4.30849912 17.24796024 9.48413413
1.07417811 16.97818100 5.80945595
3.25213282 20.09776329 7.21240666
4.43926602 20.15582512 6.10459388
--------------------------------------------------------------------------------------------------------
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 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. 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 2354
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2088269E+04 (-0.1160637E+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 = 21726.66824204
-Hartree energ DENC = -35910.47354789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69000742
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00333019
eigenvalues EBANDS = -537.70625395
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.26913070 eV
energy without entropy = 2088.26580051 energy(sigma->0) = 2088.26802064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229553E+04 (-0.2142102E+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 = 21726.66824204
-Hartree energ DENC = -35910.47354789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69000742
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00654711
eigenvalues EBANDS = -2767.26197643
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.28337487 eV
energy without entropy = -141.28992197 energy(sigma->0) = -141.28555724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3205677E+03 (-0.3169640E+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 = 21726.66824204
-Hartree energ DENC = -35910.47354789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69000742
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00324360
eigenvalues EBANDS = -3087.81989826
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.85108740 eV
energy without entropy = -461.84784380 energy(sigma->0) = -461.85000620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1350678E+02 (-0.1328262E+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 = 21726.66824204
-Hartree energ DENC = -35910.47354789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69000742
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00471629
eigenvalues EBANDS = -3101.32520262
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.35786445 eV
energy without entropy = -475.35314816 energy(sigma->0) = -475.35629235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4919654E+00 (-0.4916638E+00)
number of electron 325.9999887 magnetization
augmentation part 12.3745472 magnetization
Broyden mixing:
rms(total) = 0.43495E+01 rms(broyden)= 0.43464E+01
rms(prec ) = 0.45587E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.66824204
-Hartree energ DENC = -35910.47354789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69000742
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00732351
eigenvalues EBANDS = -3101.81456079
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.84982983 eV
energy without entropy = -475.84250633 energy(sigma->0) = -475.84738866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1711262E+02 (-0.2404138E+02)
number of electron 325.9999869 magnetization
augmentation part 7.8931564 magnetization
Broyden mixing:
rms(total) = 0.41063E+01 rms(broyden)= 0.41043E+01
rms(prec ) = 0.44980E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5407
0.5407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.66824204
-Hartree energ DENC = -36294.11315784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.16071420
PAW double counting = 19957.66831651 -19289.35717166
entropy T*S EENTRO = 0.05177414
eigenvalues EBANDS = -2721.69780093
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.73720933 eV
energy without entropy = -458.78898348 energy(sigma->0) = -458.75446738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1772
total energy-change (2. order) : 0.8771971E+01 (-0.4157823E+01)
number of electron 325.9999916 magnetization
augmentation part 9.4077524 magnetization
Broyden mixing:
rms(total) = 0.19878E+01 rms(broyden)= 0.19854E+01
rms(prec ) = 0.20852E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7726
1.1538 0.3915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.66824204
-Hartree energ DENC = -36335.67326810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.54036400
PAW double counting = 23609.34510900 -22938.96654929
entropy T*S EENTRO = -0.02937077
eigenvalues EBANDS = -2671.73163981
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.96523872 eV
energy without entropy = -449.93586795 energy(sigma->0) = -449.95544846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.4517094E+01 (-0.8263655E+00)
number of electron 325.9999913 magnetization
augmentation part 9.5231450 magnetization
Broyden mixing:
rms(total) = 0.11439E+01 rms(broyden)= 0.11437E+01
rms(prec ) = 0.12464E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1213
0.4303 0.9313 2.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.66824204
-Hartree energ DENC = -36378.76383782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.08167860
PAW double counting = 29043.88462079 -28374.25584887
entropy T*S EENTRO = -0.00842538
eigenvalues EBANDS = -2627.93644825
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44814468 eV
energy without entropy = -445.43971930 energy(sigma->0) = -445.44533622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2116
total energy-change (2. order) :-0.1205337E+01 (-0.2657434E+01)
number of electron 325.9999889 magnetization
augmentation part 8.8899121 magnetization
Broyden mixing:
rms(total) = 0.10091E+01 rms(broyden)= 0.10012E+01
rms(prec ) = 0.10489E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9184
2.0083 0.9620 0.4010 0.3024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.66824204
-Hartree energ DENC = -36414.05759475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.56260012
PAW double counting = 34735.41705430 -34066.88922899
entropy T*S EENTRO = 0.02780922
eigenvalues EBANDS = -2599.26423741
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.65348126 eV
energy without entropy = -446.68129048 energy(sigma->0) = -446.66275100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.5286771E+00 (-0.1526679E+00)
number of electron 325.9999890 magnetization
augmentation part 8.8523590 magnetization
Broyden mixing:
rms(total) = 0.90976E+00 rms(broyden)= 0.90949E+00
rms(prec ) = 0.95726E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9681
1.7705 0.9736 0.4395 0.8285 0.8285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.66824204
-Hartree energ DENC = -36414.11082363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.70083705
PAW double counting = 34875.35540712 -34206.63188008
entropy T*S EENTRO = 0.02832916
eigenvalues EBANDS = -2599.01679006
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.12480420 eV
energy without entropy = -446.15313336 energy(sigma->0) = -446.13424725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.1181814E+01 (-0.1704649E+00)
number of electron 325.9999892 magnetization
augmentation part 8.9624374 magnetization
Broyden mixing:
rms(total) = 0.58449E+00 rms(broyden)= 0.58420E+00
rms(prec ) = 0.62279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0872
1.6562 1.6562 1.3378 0.8892 0.4487 0.5349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.66824204
-Hartree energ DENC = -36407.67383731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.81329992
PAW double counting = 33980.23405760 -33310.75966311
entropy T*S EENTRO = 0.00326706
eigenvalues EBANDS = -2604.11023038
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.94298998 eV
energy without entropy = -444.94625704 energy(sigma->0) = -444.94407900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2644387E+00 (-0.5236280E+00)
number of electron 325.9999916 magnetization
augmentation part 9.6210367 magnetization
Broyden mixing:
rms(total) = 0.10774E+01 rms(broyden)= 0.10680E+01
rms(prec ) = 0.11776E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0013
2.3514 1.0921 1.0921 0.8393 0.8393 0.4185 0.3765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.66824204
-Hartree energ DENC = -36416.81917292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.81562075
PAW double counting = 33862.34615791 -33192.41270285
entropy T*S EENTRO = -0.04218430
eigenvalues EBANDS = -2595.11638611
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.67855129 eV
energy without entropy = -444.63636699 energy(sigma->0) = -444.66448985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.1359899E+00 (-0.8263778E+00)
number of electron 325.9999894 magnetization
augmentation part 9.0110548 magnetization
Broyden mixing:
rms(total) = 0.37266E+00 rms(broyden)= 0.35386E+00
rms(prec ) = 0.39343E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9267
2.3739 1.1483 1.1483 0.7484 0.7484 0.4548 0.5396 0.2517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.66824204
-Hartree energ DENC = -36418.34968445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93707530
PAW double counting = 34672.18050282 -34002.53296866
entropy T*S EENTRO = 0.00584524
eigenvalues EBANDS = -2594.33344792
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.54256142 eV
energy without entropy = -444.54840667 energy(sigma->0) = -444.54450984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.3215965E-01 (-0.1056424E-01)
number of electron 325.9999894 magnetization
augmentation part 8.9931793 magnetization
Broyden mixing:
rms(total) = 0.33962E+00 rms(broyden)= 0.33878E+00
rms(prec ) = 0.37944E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9449
2.3480 1.1456 1.1456 0.8648 0.8648 0.6806 0.6806 0.4177 0.3564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.66824204
-Hartree energ DENC = -36421.10058582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90182641
PAW double counting = 34678.46927245 -34008.81442809
entropy T*S EENTRO = 0.02022465
eigenvalues EBANDS = -2591.53682762
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.51040178 eV
energy without entropy = -444.53062643 energy(sigma->0) = -444.51714333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.1196473E+00 (-0.2028340E-02)
number of electron 325.9999898 magnetization
augmentation part 9.1027197 magnetization
Broyden mixing:
rms(total) = 0.11538E+00 rms(broyden)= 0.11378E+00
rms(prec ) = 0.12779E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0171
2.3768 1.5209 1.5209 0.9540 0.9540 0.7360 0.7360 0.6019 0.4243 0.3460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.66824204
-Hartree energ DENC = -36425.60768537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.91861139
PAW double counting = 34685.39764820 -34015.71428107
entropy T*S EENTRO = -0.02943125
eigenvalues EBANDS = -2586.90573266
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39075452 eV
energy without entropy = -444.36132326 energy(sigma->0) = -444.38094410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1230374E-01 (-0.1288391E-02)
number of electron 325.9999899 magnetization
augmentation part 9.1249814 magnetization
Broyden mixing:
rms(total) = 0.74961E-01 rms(broyden)= 0.74491E-01
rms(prec ) = 0.82499E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0787
2.5919 1.7540 1.7540 1.0036 1.0036 0.7694 0.7694 0.7249 0.7249 0.4234
0.3467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.66824204
-Hartree energ DENC = -36429.96911336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02154765
PAW double counting = 34762.79458793 -34093.14259497
entropy T*S EENTRO = -0.02798659
eigenvalues EBANDS = -2582.62961516
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40305825 eV
energy without entropy = -444.37507166 energy(sigma->0) = -444.39372939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.1375322E-01 (-0.1028810E-01)
number of electron 325.9999901 magnetization
augmentation part 9.1798238 magnetization
Broyden mixing:
rms(total) = 0.85037E-01 rms(broyden)= 0.83322E-01
rms(prec ) = 0.91920E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0972
2.5117 2.1208 1.5158 1.5158 0.9538 0.9538 0.8047 0.8047 0.6075 0.6075
0.4230 0.3477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.66824204
-Hartree energ DENC = -36437.40340050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20465559
PAW double counting = 34873.80668940 -34204.19120874
entropy T*S EENTRO = -0.02112285
eigenvalues EBANDS = -2575.36254061
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41681148 eV
energy without entropy = -444.39568862 energy(sigma->0) = -444.40977053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1693834E-02 (-0.4316927E-03)
number of electron 325.9999900 magnetization
augmentation part 9.1633099 magnetization
Broyden mixing:
rms(total) = 0.43363E-01 rms(broyden)= 0.43357E-01
rms(prec ) = 0.48138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0592
2.6110 1.8772 1.5316 1.5316 1.0007 1.0007 0.8106 0.8106 0.6457 0.5901
0.5901 0.4232 0.3474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.66824204
-Hartree energ DENC = -36438.55509042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22882756
PAW double counting = 34881.50326236 -34211.90148508
entropy T*S EENTRO = -0.01858592
eigenvalues EBANDS = -2574.22555006
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41850531 eV
energy without entropy = -444.39991939 energy(sigma->0) = -444.41231000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.2848214E-03 (-0.1691709E-03)
number of electron 325.9999900 magnetization
augmentation part 9.1538493 magnetization
Broyden mixing:
rms(total) = 0.21873E-01 rms(broyden)= 0.21780E-01
rms(prec ) = 0.24557E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1033
2.5241 2.0968 1.5817 1.5817 0.9427 0.9427 1.1421 1.1421 0.7501 0.7501
0.6110 0.6110 0.4232 0.3475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.66824204
-Hartree energ DENC = -36439.22388854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25766272
PAW double counting = 34898.02752143 -34228.43656776
entropy T*S EENTRO = -0.01910253
eigenvalues EBANDS = -2573.57396206
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41822049 eV
energy without entropy = -444.39911796 energy(sigma->0) = -444.41185298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1200045E-02 (-0.6277663E-04)
number of electron 325.9999900 magnetization
augmentation part 9.1455058 magnetization
Broyden mixing:
rms(total) = 0.53668E-02 rms(broyden)= 0.49219E-02
rms(prec ) = 0.61442E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1412
2.6349 2.2668 1.7003 1.7003 1.2950 1.2950 0.8861 0.8861 0.9344 0.7626
0.7626 0.6119 0.6119 0.4232 0.3475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.66824204
-Hartree energ DENC = -36440.17348253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28173010
PAW double counting = 34904.55290469 -34234.96603249
entropy T*S EENTRO = -0.02029132
eigenvalues EBANDS = -2572.64436522
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41942053 eV
energy without entropy = -444.39912921 energy(sigma->0) = -444.41265676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1205158E-02 (-0.3137544E-04)
number of electron 325.9999900 magnetization
augmentation part 9.1460805 magnetization
Broyden mixing:
rms(total) = 0.73935E-02 rms(broyden)= 0.73891E-02
rms(prec ) = 0.83624E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1794
3.1006 2.5542 1.8323 1.8323 1.2096 1.2096 0.8504 0.8504 0.9536 0.9536
0.7593 0.7593 0.6173 0.6173 0.4232 0.3475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.66824204
-Hartree energ DENC = -36440.74405499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28777417
PAW double counting = 34898.67634100 -34229.08672232
entropy T*S EENTRO = -0.02018939
eigenvalues EBANDS = -2572.08389041
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42062569 eV
energy without entropy = -444.40043630 energy(sigma->0) = -444.41389589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.9816560E-03 (-0.1717716E-04)
number of electron 325.9999900 magnetization
augmentation part 9.1493386 magnetization
Broyden mixing:
rms(total) = 0.13232E-01 rms(broyden)= 0.13217E-01
rms(prec ) = 0.14686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1690
2.9755 2.3562 1.8209 1.8209 1.5627 1.0689 1.0689 0.9672 0.9672 0.8665
0.8665 0.7658 0.7658 0.6146 0.6146 0.4232 0.3475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.66824204
-Hartree energ DENC = -36441.56301890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29160908
PAW double counting = 34894.50248347 -34224.91424725
entropy T*S EENTRO = -0.01969689
eigenvalues EBANDS = -2571.26885310
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42160735 eV
energy without entropy = -444.40191046 energy(sigma->0) = -444.41504172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1363319E-03 (-0.1743123E-04)
number of electron 325.9999900 magnetization
augmentation part 9.1444358 magnetization
Broyden mixing:
rms(total) = 0.24485E-02 rms(broyden)= 0.21480E-02
rms(prec ) = 0.24962E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1679
2.9698 2.0918 2.0918 1.7703 1.7703 1.0352 1.0352 0.9169 0.9169 1.0171
1.0171 0.8901 0.7508 0.7508 0.6134 0.6134 0.4232 0.3475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.66824204
-Hartree energ DENC = -36441.74207298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29618079
PAW double counting = 34896.50359982 -34226.91900878
entropy T*S EENTRO = -0.02079205
eigenvalues EBANDS = -2571.08976672
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42174368 eV
energy without entropy = -444.40095163 energy(sigma->0) = -444.41481300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.4748071E-03 (-0.5515578E-05)
number of electron 325.9999900 magnetization
augmentation part 9.1440295 magnetization
Broyden mixing:
rms(total) = 0.16811E-02 rms(broyden)= 0.16703E-02
rms(prec ) = 0.19295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2433
2.9155 2.7985 2.7985 1.7986 1.7986 1.1060 1.1060 0.9841 0.9841 1.0729
0.9317 0.9317 0.8705 0.7643 0.7643 0.3475 0.4232 0.6137 0.6137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.66824204
-Hartree energ DENC = -36442.15194388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30172772
PAW double counting = 34899.38560250 -34229.80276335
entropy T*S EENTRO = -0.02078105
eigenvalues EBANDS = -2570.68417667
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42221849 eV
energy without entropy = -444.40143744 energy(sigma->0) = -444.41529147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.4595788E-03 (-0.6464429E-05)
number of electron 325.9999900 magnetization
augmentation part 9.1419358 magnetization
Broyden mixing:
rms(total) = 0.37645E-02 rms(broyden)= 0.37401E-02
rms(prec ) = 0.40969E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
3.9454 2.6108 2.1382 2.1382 1.7363 1.7363 1.0046 1.0046 1.0545 1.0545
0.9139 0.9139 0.7557 0.7557 0.8786 0.8786 0.3475 0.4232 0.6137 0.6137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.66824204
-Hartree energ DENC = -36442.69412923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30801024
PAW double counting = 34902.04508135 -34232.46355879
entropy T*S EENTRO = -0.02114959
eigenvalues EBANDS = -2570.14704828
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42267806 eV
energy without entropy = -444.40152847 energy(sigma->0) = -444.41562820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1429379E-03 (-0.1992876E-05)
number of electron 325.9999900 magnetization
augmentation part 9.1440436 magnetization
Broyden mixing:
rms(total) = 0.12810E-02 rms(broyden)= 0.12280E-02
rms(prec ) = 0.13871E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3334
5.2036 2.7926 2.1742 1.8106 1.8106 1.7508 1.0883 1.0883 1.0585 1.0585
0.9523 0.9523 1.0635 0.7580 0.7580 0.3475 0.4232 0.9368 0.6135 0.6135
0.7465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.66824204
-Hartree energ DENC = -36442.89743138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30478268
PAW double counting = 34898.72360933 -34229.14008768
entropy T*S EENTRO = -0.02073404
eigenvalues EBANDS = -2569.94307615
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42282100 eV
energy without entropy = -444.40208696 energy(sigma->0) = -444.41590966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.5786341E-04 (-0.1519959E-05)
number of electron 325.9999900 magnetization
augmentation part 9.1436266 magnetization
Broyden mixing:
rms(total) = 0.10939E-02 rms(broyden)= 0.10877E-02
rms(prec ) = 0.11698E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3154
5.3849 2.7898 2.1516 2.1516 1.7570 1.7570 1.1390 1.1390 1.0477 1.0477
0.9414 0.9414 0.9083 0.9083 0.7577 0.7577 0.3475 0.4232 0.6137 0.6137
0.6805 0.6805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.66824204
-Hartree energ DENC = -36442.98687382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30463690
PAW double counting = 34897.55868271 -34227.97454902
entropy T*S EENTRO = -0.02087920
eigenvalues EBANDS = -2569.85401267
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42287887 eV
energy without entropy = -444.40199966 energy(sigma->0) = -444.41591913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1482644E-04 (-0.4074356E-06)
number of electron 325.9999900 magnetization
augmentation part 9.1439022 magnetization
Broyden mixing:
rms(total) = 0.61943E-03 rms(broyden)= 0.61746E-03
rms(prec ) = 0.65952E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3553
5.6627 2.6660 2.4814 2.4814 1.7044 1.7044 1.0562 1.0562 1.1495 1.1495
0.9322 0.9322 1.0401 1.0401 0.9382 0.9382 0.7588 0.7588 0.3475 0.4232
0.6137 0.6137 0.7252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.66824204
-Hartree energ DENC = -36443.00471546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30420367
PAW double counting = 34897.11437860 -34227.52980147
entropy T*S EENTRO = -0.02081851
eigenvalues EBANDS = -2569.83625677
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42289369 eV
energy without entropy = -444.40207518 energy(sigma->0) = -444.41595419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.2203665E-04 (-0.1081376E-05)
number of electron 325.9999900 magnetization
augmentation part 9.1445769 magnetization
Broyden mixing:
rms(total) = 0.16740E-02 rms(broyden)= 0.16659E-02
rms(prec ) = 0.18540E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3675
5.9888 2.7325 2.4026 2.4026 1.7477 1.7477 1.6372 1.1894 1.1894 1.0557
1.0557 0.9321 0.9321 0.3475 0.4232 0.7587 0.7587 0.6135 0.6135 0.8547
0.8547 0.9197 0.8306 0.8306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.66824204
-Hartree energ DENC = -36443.03352489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30376584
PAW double counting = 34896.66192036 -34227.07641441
entropy T*S EENTRO = -0.02068221
eigenvalues EBANDS = -2569.80809666
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42291573 eV
energy without entropy = -444.40223352 energy(sigma->0) = -444.41602166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.9293635E-05 (-0.2387746E-06)
number of electron 325.9999900 magnetization
augmentation part 9.1445769 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21726.66824204
-Hartree energ DENC = -36443.04417088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30402864
PAW double counting = 34896.82651514 -34227.24112267
entropy T*S EENTRO = -0.02079960
eigenvalues EBANDS = -2569.79749189
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42292502 eV
energy without entropy = -444.40212542 energy(sigma->0) = -444.41599182
--------------------------------------------------------------------------------------------------------
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 -89.5836 2 -89.6319 3 -89.5837 4 -89.5972 5 -89.7213
6 -89.7429 7 -89.4567 8 -89.9279 9 -89.4625 10 -89.9204
11 -90.5449 12 -89.5577 13 -89.5985 14 -89.5595 15 -89.6364
16 -89.7219 17 -89.7279 18 -89.5718 19 -89.9197 20 -89.5768
21 -89.9285 22 -89.5807 23 -89.6388 24 -89.5820 25 -89.5970
26 -89.8707 27 -89.6974 28 -89.4392 29 -89.9290 30 -89.4438
31 -89.9193 32 -89.5607 33 -89.5972 34 -89.5613 35 -89.6417
36 -89.6831 37 -89.8568 38 -89.5990 39 -89.9188 40 -89.6003
41 -89.9275 42 -90.5347 43 -76.5772 44 -76.5931 45 -76.7210
46 -76.7260 47 -76.5216 48 -76.3201 49 -76.7255 50 -76.7227
51 -76.3100 52 -76.5367 53 -76.7196 54 -76.7237 55 -76.5545
56 -76.5561 57 -76.7257 58 -76.7199 59 -39.8107 60 -40.0276
61 -40.0592 62 -39.7502 63 -40.2833 64 -40.0579 65 -40.0311
66 -40.1703 67 -39.7207 68 -40.0313 69 -40.0582 70 -39.7180
71 -40.0591 72 -40.0278 73 -38.6571 74 -68.4551 75 -80.9072
76 -80.5857 77 -80.5895 78 -80.9626 79 -80.0023 80 -79.7620
E-fermi : -0.5377 XC(G=0): -5.5707 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2589 2.00000
2 -25.2116 2.00000
3 -24.6259 2.00000
4 -24.6119 2.00000
5 -24.1931 2.00000
6 -21.4617 2.00000
7 -21.4184 2.00000
8 -21.3544 2.00000
9 -20.9344 2.00000
10 -20.9301 2.00000
11 -20.9294 2.00000
12 -20.9253 2.00000
13 -20.9248 2.00000
14 -20.7891 2.00000
15 -20.7539 2.00000
16 -20.7154 2.00000
17 -20.6265 2.00000
18 -20.5919 2.00000
19 -20.5534 2.00000
20 -20.4893 2.00000
21 -20.4282 2.00000
22 -20.2145 2.00000
23 -16.4889 2.00000
24 -12.1098 2.00000
25 -11.4431 2.00000
26 -11.1201 2.00000
27 -11.0351 2.00000
28 -10.7362 2.00000
29 -10.7210 2.00000
30 -10.4861 2.00000
31 -10.4172 2.00000
32 -10.2213 2.00000
33 -10.1944 2.00000
34 -10.0848 2.00000
35 -10.0678 2.00000
36 -9.9796 2.00000
37 -9.9762 2.00000
38 -9.8372 2.00000
39 -9.8053 2.00000
40 -9.7874 2.00000
41 -9.5097 2.00000
42 -9.4709 2.00000
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44 -9.3770 2.00000
45 -9.2372 2.00000
46 -9.1332 2.00000
47 -9.0638 2.00000
48 -8.9053 2.00000
49 -8.8330 2.00000
50 -8.6825 2.00000
51 -8.6219 2.00000
52 -8.4911 2.00000
53 -8.4389 2.00000
54 -8.2428 2.00000
55 -8.1471 2.00000
56 -8.0328 2.00000
57 -7.9218 2.00000
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60 -7.5544 2.00000
61 -7.4718 2.00000
62 -7.4400 2.00000
63 -7.3749 2.00000
64 -7.3537 2.00000
65 -7.1155 2.00000
66 -7.0491 2.00000
67 -6.9852 2.00000
68 -6.8799 2.00000
69 -6.8787 2.00000
70 -6.7894 2.00000
71 -6.7290 2.00000
72 -6.6675 2.00000
73 -6.6019 2.00000
74 -6.5868 2.00000
75 -6.5760 2.00000
76 -6.5205 2.00000
77 -6.4432 2.00000
78 -6.3422 2.00000
79 -6.1685 2.00000
80 -6.0962 2.00000
81 -6.0351 2.00000
82 -5.9269 2.00000
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84 -5.7750 2.00000
85 -5.6071 2.00000
86 -5.5755 2.00000
87 -5.5137 2.00000
88 -5.4925 2.00000
89 -5.4496 2.00000
90 -5.4338 2.00000
91 -5.3205 2.00000
92 -5.2300 2.00000
93 -5.2030 2.00000
94 -5.1489 2.00000
95 -5.0490 2.00000
96 -4.9196 2.00000
97 -4.9080 2.00000
98 -4.8232 2.00000
99 -4.7642 2.00000
100 -4.7488 2.00000
101 -4.7471 2.00000
102 -4.7305 2.00000
103 -4.5834 2.00000
104 -4.5586 2.00000
105 -4.5017 2.00000
106 -4.4544 2.00000
107 -4.4409 2.00000
108 -4.4165 2.00000
109 -4.4079 2.00000
110 -4.3793 2.00000
111 -4.3400 2.00000
112 -4.3156 2.00000
113 -4.3104 2.00000
114 -4.2694 2.00000
115 -4.2216 2.00000
116 -4.1866 2.00000
117 -4.1554 2.00000
118 -4.1513 2.00000
119 -4.0884 2.00000
120 -3.9714 2.00000
121 -3.9364 2.00000
122 -3.9126 2.00000
123 -3.8451 2.00000
124 -3.8420 2.00000
125 -3.7621 2.00000
126 -3.5361 2.00000
127 -3.4888 2.00000
128 -3.4697 2.00000
129 -3.4606 2.00000
130 -3.3761 2.00000
131 -3.3105 2.00000
132 -3.2808 2.00000
133 -3.2308 2.00000
134 -3.2122 2.00000
135 -3.1977 2.00000
136 -2.9438 2.00000
137 -2.9062 2.00000
138 -2.5386 2.00000
139 -2.4238 2.00000
140 -2.3945 2.00000
141 -2.3154 2.00000
142 -2.3105 2.00000
143 -2.2149 2.00000
144 -2.1815 2.00000
145 -2.0898 2.00000
146 -2.0789 2.00000
147 -2.0631 2.00000
148 -2.0438 2.00000
149 -1.9999 2.00000
150 -1.9916 2.00000
151 -1.9690 2.00000
152 -1.9141 2.00000
153 -1.8598 2.00000
154 -1.8372 2.00000
155 -1.7120 2.00000
156 -1.6941 2.00000
157 -1.5492 2.00000
158 -1.5371 2.00000
159 -1.4122 2.00000
160 -1.1974 2.00003
161 -1.0085 2.00434
162 -0.7406 2.05313
163 -0.4628 0.41282
164 -0.4237 0.18782
165 0.5551 -0.00000
166 0.8807 -0.00000
167 0.8859 -0.00000
168 0.9479 -0.00000
169 0.9529 -0.00000
170 0.9568 -0.00000
171 1.1263 -0.00000
172 1.1563 -0.00000
173 1.1831 -0.00000
174 1.2427 -0.00000
175 1.2907 -0.00000
176 1.4579 -0.00000
177 1.4725 -0.00000
178 1.6209 -0.00000
179 1.7705 -0.00000
180 1.8105 -0.00000
181 1.9398 -0.00000
182 1.9429 -0.00000
183 2.3143 -0.00000
184 2.3207 -0.00000
185 2.3962 -0.00000
186 2.4723 -0.00000
187 2.4766 -0.00000
188 2.5136 -0.00000
189 2.6413 -0.00000
190 2.6904 -0.00000
191 2.6995 -0.00000
192 2.7331 -0.00000
193 2.7642 -0.00000
194 2.7730 -0.00000
195 2.7856 -0.00000
196 3.0576 -0.00000
197 3.0660 -0.00000
198 3.1393 -0.00000
199 3.2242 -0.00000
200 3.4105 -0.00000
201 3.4193 -0.00000
202 3.4245 -0.00000
203 3.4501 -0.00000
204 3.4519 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2561 2.00000
2 -25.2131 2.00000
3 -24.6254 2.00000
4 -24.6114 2.00000
5 -24.1923 2.00000
6 -21.3041 2.00000
7 -21.3028 2.00000
8 -21.2711 2.00000
9 -21.2697 2.00000
10 -21.1928 2.00000
11 -21.1715 2.00000
12 -20.9340 2.00000
13 -20.7032 2.00000
14 -20.6505 2.00000
15 -20.6097 2.00000
16 -20.6087 2.00000
17 -20.5834 2.00000
18 -20.5696 2.00000
19 -20.5681 2.00000
20 -20.5516 2.00000
21 -20.3901 2.00000
22 -20.3530 2.00000
23 -16.4884 2.00000
24 -11.5865 2.00000
25 -11.5734 2.00000
26 -10.9944 2.00000
27 -10.9450 2.00000
28 -10.7817 2.00000
29 -10.6884 2.00000
30 -10.5846 2.00000
31 -10.5667 2.00000
32 -10.5398 2.00000
33 -10.4048 2.00000
34 -10.3405 2.00000
35 -10.2639 2.00000
36 -10.1265 2.00000
37 -10.0641 2.00000
38 -10.0321 2.00000
39 -9.9932 2.00000
40 -9.5954 2.00000
41 -9.5705 2.00000
42 -9.4299 2.00000
43 -9.3724 2.00000
44 -9.3020 2.00000
45 -9.2415 2.00000
46 -9.1401 2.00000
47 -9.1374 2.00000
48 -9.1004 2.00000
49 -9.0597 2.00000
50 -8.5830 2.00000
51 -8.4613 2.00000
52 -8.4060 2.00000
53 -8.2060 2.00000
54 -8.2022 2.00000
55 -8.1201 2.00000
56 -8.0509 2.00000
57 -7.9808 2.00000
58 -7.8225 2.00000
59 -7.6119 2.00000
60 -7.3632 2.00000
61 -7.3270 2.00000
62 -7.2751 2.00000
63 -7.2681 2.00000
64 -7.1795 2.00000
65 -7.1492 2.00000
66 -7.1232 2.00000
67 -6.9966 2.00000
68 -6.9047 2.00000
69 -6.8766 2.00000
70 -6.6229 2.00000
71 -6.5952 2.00000
72 -6.5144 2.00000
73 -6.4249 2.00000
74 -6.4012 2.00000
75 -6.2960 2.00000
76 -6.1517 2.00000
77 -5.9655 2.00000
78 -5.8409 2.00000
79 -5.8097 2.00000
80 -5.7880 2.00000
81 -5.7473 2.00000
82 -5.7307 2.00000
83 -5.6490 2.00000
84 -5.6386 2.00000
85 -5.5997 2.00000
86 -5.5032 2.00000
87 -5.4374 2.00000
88 -5.4132 2.00000
89 -5.2472 2.00000
90 -5.2132 2.00000
91 -5.2020 2.00000
92 -5.1816 2.00000
93 -5.1215 2.00000
94 -5.1095 2.00000
95 -5.0998 2.00000
96 -4.9691 2.00000
97 -4.9439 2.00000
98 -4.9215 2.00000
99 -4.8918 2.00000
100 -4.8399 2.00000
101 -4.7769 2.00000
102 -4.7561 2.00000
103 -4.7324 2.00000
104 -4.6941 2.00000
105 -4.6634 2.00000
106 -4.6378 2.00000
107 -4.5660 2.00000
108 -4.5101 2.00000
109 -4.4418 2.00000
110 -4.3780 2.00000
111 -4.3561 2.00000
112 -4.3343 2.00000
113 -4.3133 2.00000
114 -4.3011 2.00000
115 -4.2515 2.00000
116 -4.2157 2.00000
117 -4.2083 2.00000
118 -4.1149 2.00000
119 -4.0898 2.00000
120 -4.0456 2.00000
121 -3.9845 2.00000
122 -3.9619 2.00000
123 -3.8590 2.00000
124 -3.8140 2.00000
125 -3.7327 2.00000
126 -3.7018 2.00000
127 -3.6555 2.00000
128 -3.6458 2.00000
129 -3.5831 2.00000
130 -3.5701 2.00000
131 -3.4506 2.00000
132 -3.4049 2.00000
133 -3.2346 2.00000
134 -3.2014 2.00000
135 -3.1154 2.00000
136 -3.0901 2.00000
137 -3.0149 2.00000
138 -3.0118 2.00000
139 -2.8578 2.00000
140 -2.8391 2.00000
141 -2.8297 2.00000
142 -2.7869 2.00000
143 -2.6716 2.00000
144 -2.6264 2.00000
145 -2.5356 2.00000
146 -2.4689 2.00000
147 -2.4015 2.00000
148 -2.3140 2.00000
149 -2.1651 2.00000
150 -2.0805 2.00000
151 -2.0773 2.00000
152 -1.9809 2.00000
153 -1.9673 2.00000
154 -1.9340 2.00000
155 -1.9210 2.00000
156 -1.7911 2.00000
157 -1.7813 2.00000
158 -1.6998 2.00000
159 -1.6741 2.00000
160 -1.6181 2.00000
161 -1.6041 2.00000
162 -1.4657 2.00000
163 -1.4544 2.00000
164 -0.4615 0.40413
165 0.6189 -0.00000
166 0.6262 -0.00000
167 1.0933 -0.00000
168 1.0948 -0.00000
169 1.7955 -0.00000
170 1.8065 -0.00000
171 1.8540 -0.00000
172 1.8613 -0.00000
173 1.8824 -0.00000
174 1.8888 -0.00000
175 2.0395 -0.00000
176 2.0448 -0.00000
177 2.2383 -0.00000
178 2.2506 -0.00000
179 2.4308 -0.00000
180 2.4423 -0.00000
181 2.5093 -0.00000
182 2.5137 -0.00000
183 2.6110 -0.00000
184 2.6231 -0.00000
185 2.6311 -0.00000
186 2.6473 -0.00000
187 2.6484 -0.00000
188 2.6620 -0.00000
189 2.8503 -0.00000
190 2.8532 -0.00000
191 2.8841 -0.00000
192 2.8961 -0.00000
193 3.0597 -0.00000
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195 3.5842 -0.00000
196 3.5903 -0.00000
197 3.6588 -0.00000
198 3.6695 -0.00000
199 3.7371 -0.00000
200 3.7416 -0.00000
201 3.7544 -0.00000
202 3.7608 -0.00000
203 3.8692 -0.00000
204 3.8795 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2583 2.00000
2 -25.2110 2.00000
3 -24.6256 2.00000
4 -24.6117 2.00000
5 -24.1929 2.00000
6 -21.4449 2.00000
7 -21.4360 2.00000
8 -21.3539 2.00000
9 -20.9336 2.00000
10 -20.9297 2.00000
11 -20.9289 2.00000
12 -20.9255 2.00000
13 -20.9251 2.00000
14 -20.7890 2.00000
15 -20.7538 2.00000
16 -20.7198 2.00000
17 -20.6267 2.00000
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19 -20.5479 2.00000
20 -20.4673 2.00000
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22 -20.2159 2.00000
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25 -11.8317 2.00000
26 -11.2299 2.00000
27 -11.2016 2.00000
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31 -10.1929 2.00000
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34 -10.0201 2.00000
35 -9.9733 2.00000
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102 -4.7770 2.00000
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105 -4.5392 2.00000
106 -4.5322 2.00000
107 -4.5173 2.00000
108 -4.4993 2.00000
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110 -4.3703 2.00000
111 -4.3197 2.00000
112 -4.2980 2.00000
113 -4.2945 2.00000
114 -4.2651 2.00000
115 -4.2564 2.00000
116 -4.1983 2.00000
117 -4.1710 2.00000
118 -4.1306 2.00000
119 -4.0801 2.00000
120 -4.0509 2.00000
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122 -3.9811 2.00000
123 -3.7534 2.00000
124 -3.7113 2.00000
125 -3.3959 2.00000
126 -3.3719 2.00000
127 -3.3452 2.00000
128 -3.3256 2.00000
129 -3.2129 2.00000
130 -3.2019 2.00000
131 -3.1844 2.00000
132 -3.1782 2.00000
133 -3.1622 2.00000
134 -3.1193 2.00000
135 -2.9087 2.00000
136 -2.8970 2.00000
137 -2.7229 2.00000
138 -2.6979 2.00000
139 -2.5908 2.00000
140 -2.5445 2.00000
141 -2.5266 2.00000
142 -2.4693 2.00000
143 -2.4397 2.00000
144 -2.4175 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 27734.16805-33125.84242 27118.27704 52.51256 -52.61612 -157.04232
Hartree 32145.82092-26859.01388 31156.13611 47.76236 -53.35077 -98.77545
E(xc) -1327.80723 -1329.46401 -1327.28302 0.03902 0.03777 -0.21357
Local -64122.32935 55705.79029-62507.58426 -110.14475 106.74542 230.60983
n-local 898.41658 907.24144 907.82895 -1.45417 0.13610 -0.12897
augment -27.48002 -17.24079 -25.02835 0.42418 0.17195 5.46580
Kinetic 4551.71943 4555.41916 4512.97071 10.32973 -1.38217 18.57704
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9349794 -18.5535567 -20.1261581 -0.5310861 -0.2578127 -1.5076411
in kB -2.2357417 -14.1333053 -15.3312457 -0.4045587 -0.1963907 -1.1484564
external PRESSURE = -10.5667642 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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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.404E+02 -.850E+02 0.316E+02 -.455E+02 0.859E+02 -.361E+02 0.514E+01 -.836E+00 0.452E+01 0.737E-04 -.641E-03 0.242E-04
-.411E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.353E+02 -.527E+01 0.807E+00 -.466E+01 0.116E-04 0.396E-03 0.141E-04
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.109E+03 -.358E+02 -.530E+01 0.848E+00 0.470E+01 0.282E-05 0.243E-03 -.406E-04
0.420E+02 -.853E+02 -.289E+02 -.472E+02 0.863E+02 0.334E+02 0.512E+01 -.103E+01 -.450E+01 0.815E-04 -.608E-03 -.501E-04
0.450E+02 -.118E+03 -.170E+02 -.514E+02 0.123E+03 0.167E+02 0.617E+01 -.557E+01 0.303E+00 -.955E-04 -.749E-03 0.634E-04
-.415E+02 0.108E+03 -.311E+02 0.468E+02 -.109E+03 0.358E+02 -.529E+01 0.827E+00 -.470E+01 0.293E-04 0.232E-03 -.313E-05
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.819E+00 0.466E+01 0.153E-04 0.386E-03 0.467E-04
-.421E+02 -.116E+03 0.180E+02 0.480E+02 0.121E+03 -.178E+02 -.595E+01 -.545E+01 -.166E+00 0.477E-04 -.807E-03 -.131E-04
0.382E+02 -.818E+02 0.300E+02 -.434E+02 0.827E+02 -.344E+02 0.518E+01 -.921E+00 0.439E+01 -.576E-04 -.577E-03 -.667E-04
-.412E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.811E+00 -.467E+01 0.592E-05 0.395E-03 0.100E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.109E+03 -.359E+02 -.529E+01 0.837E+00 0.470E+01 0.997E-05 0.242E-03 -.449E-04
0.349E+02 -.845E+02 -.330E+02 -.399E+02 0.854E+02 0.375E+02 0.505E+01 -.910E+00 -.443E+01 0.261E-04 -.611E-03 -.905E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.530E+01 0.838E+00 -.470E+01 -.116E-04 0.233E-03 -.360E-04
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.108E+03 -.352E+02 -.527E+01 0.810E+00 0.466E+01 -.154E-04 0.386E-03 0.695E-04
0.987E+01 -.141E+03 -.800E+01 -.104E+02 0.148E+03 0.841E+01 0.492E+00 -.675E+01 -.408E+00 -.946E-04 -.177E-02 0.171E-03
0.891E+01 -.488E+03 -.845E+01 -.882E+01 0.485E+03 0.844E+01 -.586E-01 0.298E+01 0.132E-01 -.486E-04 -.652E-02 0.335E-03
-.207E+03 -.747E+03 -.505E+02 0.248E+03 0.760E+03 0.437E+02 -.411E+02 -.132E+02 0.669E+01 -.435E-03 -.639E-02 0.111E-02
-.541E+02 -.772E+03 0.322E+03 0.649E+02 0.791E+03 -.365E+03 -.107E+02 -.188E+02 0.428E+02 -.194E-03 -.594E-02 -.118E-02
0.508E+02 -.779E+03 -.324E+03 -.605E+02 0.797E+03 0.367E+03 0.978E+01 -.184E+02 -.431E+02 0.334E-03 -.531E-02 0.127E-02
0.204E+03 -.745E+03 0.567E+02 -.245E+03 0.757E+03 -.515E+02 0.409E+02 -.127E+02 -.512E+01 0.527E-03 -.673E-02 -.382E-03
0.193E+03 -.698E+03 -.191E+03 -.205E+03 0.704E+03 0.203E+03 0.121E+02 -.563E+01 -.114E+02 -.743E-02 -.308E-03 0.873E-02
-.206E+03 -.677E+03 0.210E+03 0.218E+03 0.680E+03 -.221E+03 -.123E+02 -.279E+01 0.115E+02 0.658E-02 0.605E-03 -.656E-02
-----------------------------------------------------------------------------------------------
-.754E+02 0.906E+00 0.935E+00 0.000E+00 0.261E-11 0.284E-13 0.754E+02 -.877E+00 -.948E+00 0.503E-03 -.590E-01 0.361E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49770 7.76763 0.68738 0.000404 0.003332 0.003066
6.49870 9.75277 4.82064 -0.003793 -0.002761 -0.007312
0.74916 7.76833 2.09448 0.000299 0.001050 0.000423
0.75048 9.70029 3.44718 -0.004676 -0.003897 0.005001
6.54029 13.69275 4.71470 -0.004122 -0.011114 -0.011898
0.78912 13.60348 3.34570 0.006103 -0.000950 0.001064
6.51224 11.60454 0.70091 -0.002087 -0.016598 0.010402
6.47026 5.79651 4.78991 0.002427 0.000107 0.000869
0.75872 11.60535 2.09318 0.005481 -0.010332 -0.005328
0.72319 5.77984 3.40546 0.001169 0.001069 0.000214
2.64584 16.63883 5.64782 0.002548 0.036626 0.034326
6.49707 7.78384 6.11490 0.003811 0.001937 0.002884
6.50689 9.70337 10.17690 0.003185 -0.003247 -0.007639
0.75117 7.78691 7.51158 0.001032 -0.001765 -0.001640
0.75834 9.76005 8.80044 0.000710 -0.006985 0.010628
6.51457 13.59823 10.28247 -0.006069 0.003405 0.010149
0.75772 13.69173 8.91491 -0.004681 0.078483 -0.037848
6.51148 11.74844 6.10321 -0.003286 -0.001638 0.003266
6.46990 5.77750 10.21622 0.002593 0.001985 -0.001520
0.75612 11.75425 7.51303 -0.002627 -0.002049 -0.000979
0.72284 5.79690 8.83178 0.002470 -0.000126 -0.000875
2.66461 7.76588 0.68815 0.000021 -0.000960 0.003050
2.66890 9.74978 4.81736 0.002456 -0.014328 -0.016941
4.58099 7.76527 2.09249 0.002514 0.005996 -0.000795
4.58548 9.69757 3.44326 0.004856 0.002139 0.002076
2.72302 13.64608 4.68980 0.002215 0.011633 0.012397
4.64071 13.59683 3.32870 -0.011590 0.010216 0.007429
2.67163 11.59576 0.71250 0.006076 -0.003431 0.005149
2.63998 5.79513 4.78951 0.000468 -0.001616 -0.001964
4.59834 11.59930 2.08197 -0.002313 -0.002079 -0.001685
4.55518 5.77769 3.40361 0.001361 0.001023 0.002321
2.66713 7.78273 6.11396 -0.000351 -0.005790 0.004516
2.67052 9.70108 10.17955 -0.001832 -0.001935 -0.005115
4.58204 7.78579 7.51363 0.000807 -0.004466 -0.007492
4.58844 9.75526 8.80677 0.001559 -0.006295 0.011426
2.66296 13.58725 10.29849 0.008763 0.012635 0.002777
4.57584 13.64122 8.94044 0.003443 0.025561 -0.010947
2.67438 11.73480 6.11128 0.004560 0.003735 -0.000152
2.63741 5.77626 10.21732 0.003140 0.000311 -0.000275
4.59399 11.73861 7.50702 0.003189 -0.001397 -0.000761
4.55380 5.79663 8.83298 -0.000993 -0.002857 0.002491
4.62506 16.65898 8.03311 -0.056600 0.012791 -0.002032
2.77586 15.01849 5.61442 0.018807 -0.002682 -0.014430
0.85330 14.93190 2.30902 -0.005267 -0.009359 0.005556
2.55633 4.49971 5.86897 0.001724 0.002721 0.000725
0.63888 4.47166 2.34100 0.002035 0.003375 -0.000037
2.76617 14.90762 0.50061 0.002594 -0.010761 -0.003311
0.85444 15.10546 8.04657 0.182476 -0.243566 0.052008
2.55428 4.46858 0.44503 0.002453 0.002062 -0.001348
0.64039 4.50470 7.74813 0.001453 0.003238 0.000179
6.45909 15.08570 5.60986 0.055157 0.064013 0.001511
4.70220 14.91567 2.28437 0.003200 -0.009431 0.006023
6.38714 4.50233 5.87087 0.002035 0.001754 -0.000343
4.47139 4.46849 2.34027 0.002185 0.004278 0.000919
6.60404 14.92573 0.48031 0.005201 -0.005338 -0.007481
4.53687 15.03549 8.05192 -0.016965 0.012444 0.007535
6.38746 4.47049 0.44461 0.002301 0.003233 -0.000672
4.47148 4.50498 7.74899 0.001982 -0.000014 -0.000449
0.08880 15.01991 1.65537 -0.003411 0.012335 -0.002489
7.14813 4.41969 6.52290 0.001766 -0.001335 -0.000903
1.39746 4.38412 1.68859 0.001628 0.000507 0.000733
2.00294 15.02371 1.15064 -0.002408 0.001230 0.000083
0.11386 15.73598 8.02828 -0.214501 0.164815 0.001390
7.14558 4.38572 1.09807 0.000966 -0.000587 -0.001062
1.40163 4.42034 7.09683 0.002110 -0.000201 0.000346
7.20162 15.72673 5.61118 -0.060654 -0.042636 -0.004983
3.92647 15.01576 1.64433 0.001491 0.006765 0.002331
3.31673 4.41661 6.52140 0.002418 0.000523 0.000056
5.22967 4.38246 1.68737 0.000752 -0.000339 0.000609
5.83797 15.02575 1.13429 -0.002422 0.005081 -0.003160
3.31302 4.38240 1.09746 0.001477 -0.000227 -0.000812
5.23282 4.42191 7.09751 0.002164 -0.001533 -0.000243
3.50651 18.35540 6.93985 -0.025640 0.077675 0.010597
3.58369 17.32071 6.87674 0.034399 -0.151175 0.002925
6.18305 17.02243 7.81669 0.011551 -0.002619 -0.019971
2.99451 17.23072 4.20698 0.048274 -0.015603 -0.017470
4.30850 17.24796 9.48413 -0.002393 -0.032158 -0.001107
1.07418 16.97818 5.80946 -0.064208 -0.007028 0.001580
3.25213 20.09776 7.21241 0.035883 0.005703 -0.036596
4.43927 20.15583 6.10459 -0.003250 0.057420 0.009033
-----------------------------------------------------------------------------------
total drift: -0.042580 -0.029944 -0.009860
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4229250228 eV
energy without entropy= -444.4021254218 energy(sigma->0) = -444.41599182
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.924 0.061 1.708
3 0.724 0.925 0.057 1.706
4 0.723 0.931 0.062 1.717
5 0.704 0.926 0.163 1.794
6 0.709 0.928 0.151 1.788
7 0.725 0.940 0.059 1.725
8 0.706 0.915 0.148 1.770
9 0.725 0.940 0.059 1.725
10 0.706 0.917 0.148 1.771
11 0.628 0.955 0.485 2.068
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.723 0.923 0.060 1.707
16 0.709 0.930 0.151 1.790
17 0.705 0.924 0.161 1.790
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.148 1.772
20 0.725 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 0.925 0.061 1.709
24 0.724 0.926 0.057 1.707
25 0.723 0.931 0.062 1.716
26 0.704 0.918 0.164 1.787
27 0.709 0.929 0.152 1.790
28 0.725 0.941 0.060 1.726
29 0.706 0.915 0.148 1.770
30 0.725 0.941 0.059 1.725
31 0.706 0.917 0.148 1.771
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 0.709 0.930 0.152 1.792
37 0.704 0.919 0.165 1.789
38 0.724 0.922 0.056 1.702
39 0.706 0.917 0.148 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.627 0.954 0.485 2.066
43 1.236 2.975 0.005 4.216
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.245 2.942 0.010 4.197
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.940 0.010 4.194
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.235 2.977 0.005 4.217
57 1.247 2.931 0.009 4.187
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 0.143
63 0.149 0.006 0.000 0.155
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 0.136 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.145 0.004 0.000 0.150
74 0.959 2.263 0.008 3.230
75 1.472 3.754 0.005 5.231
76 1.474 3.750 0.006 5.230
77 1.474 3.750 0.006 5.230
78 1.472 3.755 0.005 5.232
79 1.503 3.556 0.004 5.063
80 1.505 3.544 0.004 5.053
--------------------------------------------------
tot 61.82 110.40 5.00 177.22
total amount of memory used by VASP MPI-rank0 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. 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): 789.243
User time (sec): 787.436
System time (sec): 1.808
Elapsed time (sec): 789.319
Maximum memory used (kb): 1584876.
Average memory used (kb): N/A
Minor page faults: 180730
Major page faults: 0
Voluntary context switches: 8657