./iterations/neb0_image02_iter28_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 14:27:14
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 25 2.36 4 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 3 2.36 23 2.36
5 0.855 0.541 0.435- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.104 0.537 0.308- 44 1.69 5 2.35 9 2.36 26 2.36
7 0.849 0.458 0.065- 13 2.34 30 2.36 16 2.36 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.338 0.657 0.525- 76 1.61 43 1.62 78 1.62 74 1.68
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 1 2.36 15 2.36
14 0.098 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.69 17 2.35 37 2.36 7 2.36
17 0.099 0.541 0.823- 48 1.66 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.40
21 0.095 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 0.349 0.385 0.444- 32 2.36 25 2.36 4 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 0.599 0.383 0.318- 30 2.34 2 2.36 24 2.36 23 2.36
26 0.355 0.540 0.434- 43 1.64 27 2.35 6 2.36 38 2.39
27 0.605 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36
28 0.350 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 0.194- 25 2.34 7 2.36 27 2.36 28 2.36
31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.348 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.540 0.824- 56 1.64 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.602 0.659 0.742- 77 1.60 75 1.62 56 1.63 74 1.68
43 0.361 0.594 0.519- 11 1.62 26 1.64
44 0.112 0.590 0.212- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.119 0.598 0.747- 63 0.97 17 1.66
49 0.333 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.847 0.595 0.521- 66 0.98 5 1.66
52 0.614 0.589 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.045- 70 1.01 16 1.69
56 0.592 0.594 0.743- 42 1.63 37 1.64
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 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.262 0.593 0.106- 47 1.01
63 0.026 0.623 0.736- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.943 0.621 0.521- 51 0.98
67 0.513 0.593 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.456 0.724 0.640- 74 1.04
74 0.464 0.683 0.636- 73 1.04 11 1.68 42 1.68
75 0.806 0.674 0.721- 42 1.62
76 0.378 0.680 0.389- 11 1.61
77 0.559 0.681 0.877- 42 1.60
78 0.133 0.670 0.546- 11 1.62
79 0.432 0.792 0.661- 80 1.66
80 0.571 0.779 0.547- 79 1.66
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)
0.848086950 0.306884500 0.063226390
0.848388510 0.385088650 0.444658250
0.097969210 0.306842350 0.193030380
0.098216380 0.383025280 0.317962620
0.854706330 0.541001440 0.435464160
0.103572290 0.537274300 0.308324480
0.848925020 0.458169780 0.065262990
0.844542790 0.229072940 0.442026520
0.099316350 0.458252910 0.192902780
0.094490550 0.228385190 0.314165260
0.338265540 0.656957900 0.524592860
0.848295700 0.307495870 0.564421380
0.849152260 0.383334920 0.938984450
0.098260490 0.307760040 0.693478800
0.099216120 0.385759010 0.812228190
0.848770940 0.536957130 0.948799010
0.098652620 0.541158160 0.823139390
0.849929060 0.463961830 0.562419000
0.844598750 0.228314490 0.942668430
0.098863060 0.464506170 0.692967340
0.094603420 0.229142820 0.814992930
0.347961980 0.306858230 0.063271190
0.348701320 0.384838040 0.444232160
0.598036960 0.306843290 0.192878620
0.598841730 0.382983330 0.317797050
0.355000590 0.539858000 0.434015950
0.605468140 0.537696680 0.308270640
0.349827820 0.458099150 0.066071720
0.344607660 0.228915560 0.441935550
0.600036970 0.458435600 0.193631310
0.594573170 0.228394590 0.314023390
0.348121270 0.307299890 0.564411590
0.348988720 0.383373870 0.939350430
0.598210510 0.307640160 0.693308350
0.599041270 0.385552730 0.812412340
0.348140490 0.536623760 0.950081710
0.596904470 0.539624300 0.823703860
0.349451580 0.463522710 0.563224810
0.344492110 0.228292830 0.942761130
0.599916210 0.464057450 0.692572290
0.594525370 0.229075550 0.815046830
0.601842630 0.658545700 0.741906300
0.361387090 0.593547980 0.518679420
0.111672930 0.589597090 0.212207140
0.333629850 0.177707590 0.541378640
0.083402930 0.176716410 0.215998270
0.361654230 0.588697850 0.046314490
0.119492740 0.597589860 0.747134470
0.333459990 0.176686770 0.041096720
0.083658660 0.178215300 0.714771230
0.847475970 0.595170210 0.521428740
0.613966030 0.589314630 0.210625440
0.833541390 0.177934950 0.541649650
0.583633520 0.176709510 0.215893550
0.862124050 0.589309570 0.044500650
0.592234900 0.594439110 0.742533880
0.833651630 0.176736440 0.041068450
0.583542090 0.178128210 0.714888490
0.011871270 0.593269120 0.151847990
0.932844970 0.174656270 0.601826030
0.182461040 0.173234770 0.155852180
0.261683240 0.593316830 0.106081270
0.025598180 0.622641220 0.735889520
0.932596990 0.173319220 0.101353110
0.183052430 0.174797270 0.654736890
0.942513570 0.621045780 0.520621130
0.512919740 0.593306790 0.151262870
0.432819450 0.174413650 0.601618690
0.682605000 0.173251680 0.155659340
0.762262390 0.593448800 0.104717450
0.432508820 0.173232660 0.101265400
0.682923230 0.174791640 0.654793810
0.456419970 0.724200490 0.639752810
0.463625120 0.683385160 0.636067280
0.805606240 0.673641010 0.721405290
0.377728090 0.679851080 0.388862260
0.559068850 0.681044810 0.876683380
0.133482020 0.669606810 0.545514410
0.432497790 0.792454330 0.660653630
0.570912910 0.779146380 0.546994600
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)
0.84808695 0.30688450 0.06322639
0.84838851 0.38508865 0.44465825
0.09796921 0.30684235 0.19303038
0.09821638 0.38302528 0.31796262
0.85470633 0.54100144 0.43546416
0.10357229 0.53727430 0.30832448
0.84892502 0.45816978 0.06526299
0.84454279 0.22907294 0.44202652
0.09931635 0.45825291 0.19290278
0.09449055 0.22838519 0.31416526
0.33826554 0.65695790 0.52459286
0.84829570 0.30749587 0.56442138
0.84915226 0.38333492 0.93898445
0.09826049 0.30776004 0.69347880
0.09921612 0.38575901 0.81222819
0.84877094 0.53695713 0.94879901
0.09865262 0.54115816 0.82313939
0.84992906 0.46396183 0.56241900
0.84459875 0.22831449 0.94266843
0.09886306 0.46450617 0.69296734
0.09460342 0.22914282 0.81499293
0.34796198 0.30685823 0.06327119
0.34870132 0.38483804 0.44423216
0.59803696 0.30684329 0.19287862
0.59884173 0.38298333 0.31779705
0.35500059 0.53985800 0.43401595
0.60546814 0.53769668 0.30827064
0.34982782 0.45809915 0.06607172
0.34460766 0.22891556 0.44193555
0.60003697 0.45843560 0.19363131
0.59457317 0.22839459 0.31402339
0.34812127 0.30729989 0.56441159
0.34898872 0.38337387 0.93935043
0.59821051 0.30764016 0.69330835
0.59904127 0.38555273 0.81241234
0.34814049 0.53662376 0.95008171
0.59690447 0.53962430 0.82370386
0.34945158 0.46352271 0.56322481
0.34449211 0.22829283 0.94276113
0.59991621 0.46405745 0.69257229
0.59452537 0.22907555 0.81504683
0.60184263 0.65854570 0.74190630
0.36138709 0.59354798 0.51867942
0.11167293 0.58959709 0.21220714
0.33362985 0.17770759 0.54137864
0.08340293 0.17671641 0.21599827
0.36165423 0.58869785 0.04631449
0.11949274 0.59758986 0.74713447
0.33345999 0.17668677 0.04109672
0.08365866 0.17821530 0.71477123
0.84747597 0.59517021 0.52142874
0.61396603 0.58931463 0.21062544
0.83354139 0.17793495 0.54164965
0.58363352 0.17670951 0.21589355
0.86212405 0.58930957 0.04450065
0.59223490 0.59443911 0.74253388
0.83365163 0.17673644 0.04106845
0.58354209 0.17812821 0.71488849
0.01187127 0.59326912 0.15184799
0.93284497 0.17465627 0.60182603
0.18246104 0.17323477 0.15585218
0.26168324 0.59331683 0.10608127
0.02559818 0.62264122 0.73588952
0.93259699 0.17331922 0.10135311
0.18305243 0.17479727 0.65473689
0.94251357 0.62104578 0.52062113
0.51291974 0.59330679 0.15126287
0.43281945 0.17441365 0.60161869
0.68260500 0.17325168 0.15565934
0.76226239 0.59344880 0.10471745
0.43250882 0.17323266 0.10126540
0.68292323 0.17479164 0.65479381
0.45641997 0.72420049 0.63975281
0.46362512 0.68338516 0.63606728
0.80560624 0.67364101 0.72140529
0.37772809 0.67985108 0.38886226
0.55906885 0.68104481 0.87668338
0.13348202 0.66960681 0.54551441
0.43249779 0.79245433 0.66065363
0.57091291 0.77914638 0.54699460
position of ions in cartesian coordinates (Angst):
6.49897511 7.77221822 0.68520083
6.50128599 9.75283217 4.81887707
0.75074785 7.77115072 2.09192042
0.75264194 9.70057485 3.44584358
6.54970008 13.70151067 4.71923832
0.79368482 13.60711638 3.34139255
6.50539732 11.60369948 0.70727199
6.47181585 5.80154709 4.79035632
0.76107112 11.60580485 2.09053758
0.72409053 5.78412900 3.40469061
2.59216266 16.63824717 5.68514922
6.50057478 7.78770190 6.11678124
6.50713868 9.70841685 10.17601862
0.75297996 7.79439233 7.51541006
0.76030305 9.76980984 8.80232807
6.50421659 13.59908367 10.28238156
0.75598489 13.70547979 8.92057559
6.51309138 11.75039010 6.09508093
6.47224468 5.78233844 10.21594287
0.75759752 11.76417616 7.50986724
0.72495547 5.80331689 8.83229028
2.66646745 7.77155290 0.68568634
2.67213309 9.74648517 4.81425942
4.58281703 7.77117453 2.09027575
4.58898406 9.69951241 3.44404926
2.72040502 13.67255168 4.70354369
4.63976290 13.61781366 3.34080908
2.68076557 11.60191069 0.71603641
2.64076296 5.79756126 4.78937046
4.59814330 11.61043169 2.09843285
4.55627366 5.78436707 3.40315312
2.66768810 7.78273847 6.11667515
2.67433546 9.70940331 10.17998484
4.58414696 7.79135622 7.51356285
4.59051316 9.76458555 8.80432376
2.66783539 13.59064067 10.29628251
4.57413864 13.66663295 8.92669289
2.67788240 11.73926886 6.10381370
2.63987749 5.78178987 10.21694748
4.59721791 11.75281179 7.50558598
4.55590736 5.80161319 8.83287441
4.61198026 16.67846011 8.04023147
2.76934541 15.03231485 5.62106373
0.85576083 14.93225382 2.29974395
2.55663890 4.50065797 5.86706108
0.63912499 4.47555514 2.34082941
2.77139253 14.90947949 0.50192217
0.91568482 15.13468031 8.09689051
2.55533725 4.47480447 0.44537584
0.64108468 4.51351633 7.74616166
6.49429311 15.07339977 5.65085883
4.70488308 14.92510018 2.28260266
6.38751103 4.50641613 5.86999809
4.47244203 4.47538039 2.33969453
6.60654281 14.92497203 0.48226511
4.53835526 15.05488379 8.04703272
6.38835581 4.47606243 0.44506947
4.47174139 4.51131067 7.74743244
0.09097073 15.02525239 1.64561615
7.14848429 4.42337963 6.52214516
1.39821720 4.38737843 1.68901060
2.00530484 15.02646070 1.14963030
0.19616141 15.76913607 7.97502606
7.14658399 4.38951723 1.09839000
1.40274908 4.42695062 7.09555391
7.22257574 15.72872963 5.64210655
3.93055526 15.02620642 1.63927505
3.31673873 4.41723498 6.51989816
5.23087038 4.38780670 1.68692074
5.84129292 15.02980300 1.13485023
3.31435834 4.38732499 1.09743947
5.23330900 4.42680803 7.09617077
3.49759187 18.34124645 6.93316754
3.55280566 17.30754924 6.89322649
6.17344118 17.06076695 7.81805669
2.89456813 17.21804442 4.21420142
4.28420050 17.24827707 9.50084573
1.02288607 16.95859599 5.91188149
3.31427381 20.06985685 7.15967516
4.37496272 19.73281705 5.92792270
--------------------------------------------------------------------------------------------------------
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 810206. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9191. 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 2343
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) : 0.2089422E+04 (-0.1160780E+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 = 22052.65350871
-Hartree energ DENC = -36235.57941279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.76483486
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01766223
eigenvalues EBANDS = -537.52179010
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2089.42215580 eV
energy without entropy = 2089.40449357 energy(sigma->0) = 2089.41626839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2231219E+04 (-0.2143670E+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 = 22052.65350871
-Hartree energ DENC = -36235.57941279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.76483486
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00681778
eigenvalues EBANDS = -2768.72967346
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.79657200 eV
energy without entropy = -141.80338978 energy(sigma->0) = -141.79884460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3204031E+03 (-0.3163504E+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 = 22052.65350871
-Hartree energ DENC = -36235.57941279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.76483486
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03604371
eigenvalues EBANDS = -3089.08992795
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.19968799 eV
energy without entropy = -462.16364428 energy(sigma->0) = -462.18767342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1362932E+02 (-0.1348517E+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 = 22052.65350871
-Hartree energ DENC = -36235.57941279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.76483486
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03045751
eigenvalues EBANDS = -3102.72483198
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.82900582 eV
energy without entropy = -475.79854831 energy(sigma->0) = -475.81885331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.5360868E+00 (-0.5357026E+00)
number of electron 325.9999798 magnetization
augmentation part 12.3548015 magnetization
Broyden mixing:
rms(total) = 0.43397E+01 rms(broyden)= 0.43366E+01
rms(prec ) = 0.45447E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22052.65350871
-Hartree energ DENC = -36235.57941279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.76483486
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03062220
eigenvalues EBANDS = -3103.26075412
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.36509265 eV
energy without entropy = -476.33447045 energy(sigma->0) = -476.35488525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2018286E+02 (-0.1736242E+02)
number of electron 325.9999841 magnetization
augmentation part 7.8828703 magnetization
Broyden mixing:
rms(total) = 0.40831E+01 rms(broyden)= 0.40812E+01
rms(prec ) = 0.44810E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5439
0.5439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22052.65350871
-Hartree energ DENC = -36622.55809332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.06580937
PAW double counting = 19955.80111036 -19287.40437711
entropy T*S EENTRO = 0.01889588
eigenvalues EBANDS = -2716.64096489
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -456.18223680 eV
energy without entropy = -456.20113268 energy(sigma->0) = -456.18853543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.3640128E+01 (-0.4269989E+01)
number of electron 325.9999824 magnetization
augmentation part 9.6190538 magnetization
Broyden mixing:
rms(total) = 0.22005E+01 rms(broyden)= 0.21980E+01
rms(prec ) = 0.23424E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7630
1.1616 0.3643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22052.65350871
-Hartree energ DENC = -36661.35135990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.47578779
PAW double counting = 23602.48350370 -22932.03655869
entropy T*S EENTRO = -0.02196329
eigenvalues EBANDS = -2674.62690172
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.54210920 eV
energy without entropy = -452.52014591 energy(sigma->0) = -452.53478811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.7015976E+01 (-0.9834100E+00)
number of electron 325.9999825 magnetization
augmentation part 9.6627247 magnetization
Broyden mixing:
rms(total) = 0.13063E+01 rms(broyden)= 0.13061E+01
rms(prec ) = 0.14497E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1148
0.4057 0.9435 1.9952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22052.65350871
-Hartree energ DENC = -36707.35141962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.32929598
PAW double counting = 29087.37645621 -28417.88606201
entropy T*S EENTRO = -0.00667957
eigenvalues EBANDS = -2625.52310683
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52613292 eV
energy without entropy = -445.51945335 energy(sigma->0) = -445.52390640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.2954608E+01 (-0.6320427E+01)
number of electron 325.9999822 magnetization
augmentation part 8.0644176 magnetization
Broyden mixing:
rms(total) = 0.21871E+01 rms(broyden)= 0.21827E+01
rms(prec ) = 0.24668E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9096
1.8922 1.0068 0.3696 0.3696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22052.65350871
-Hartree energ DENC = -36730.96600370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.87227957
PAW double counting = 34834.13158747 -34165.84408396
entropy T*S EENTRO = -0.04371435
eigenvalues EBANDS = -2610.16618934
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.48074139 eV
energy without entropy = -448.43702704 energy(sigma->0) = -448.46616994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1868
total energy-change (2. order) : 0.2678377E+01 (-0.3256570E+01)
number of electron 325.9999823 magnetization
augmentation part 8.8699361 magnetization
Broyden mixing:
rms(total) = 0.99640E+00 rms(broyden)= 0.99156E+00
rms(prec ) = 0.10330E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7581
1.9110 0.9964 0.3537 0.2646 0.2646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22052.65350871
-Hartree energ DENC = -36739.08859645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.90729162
PAW double counting = 34539.08032903 -33870.18652245
entropy T*S EENTRO = 0.00313917
eigenvalues EBANDS = -2599.05338828
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80236444 eV
energy without entropy = -445.80550362 energy(sigma->0) = -445.80341083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1538554E+00 (-0.2946008E-01)
number of electron 325.9999822 magnetization
augmentation part 8.9178274 magnetization
Broyden mixing:
rms(total) = 0.94995E+00 rms(broyden)= 0.94977E+00
rms(prec ) = 0.99091E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8342
1.8982 0.6929 0.6929 0.9124 0.4045 0.4045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22052.65350871
-Hartree energ DENC = -36738.81458304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.07990310
PAW double counting = 34583.79432056 -33914.87073786
entropy T*S EENTRO = 0.00317103
eigenvalues EBANDS = -2599.37596573
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.64850901 eV
energy without entropy = -445.65168005 energy(sigma->0) = -445.64956603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.2497069E+00 (-0.1874692E-01)
number of electron 325.9999824 magnetization
augmentation part 8.8538339 magnetization
Broyden mixing:
rms(total) = 0.82368E+00 rms(broyden)= 0.82366E+00
rms(prec ) = 0.86688E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
2.2064 2.2064 1.1157 1.1157 0.4620 0.4620 0.4880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22052.65350871
-Hartree energ DENC = -36744.39908729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.68583834
PAW double counting = 34369.14311943 -33700.29923963
entropy T*S EENTRO = 0.00322130
eigenvalues EBANDS = -2594.06803714
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.39880209 eV
energy without entropy = -445.40202338 energy(sigma->0) = -445.39987585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.6410066E-01 (-0.9591104E-01)
number of electron 325.9999823 magnetization
augmentation part 8.8434576 magnetization
Broyden mixing:
rms(total) = 0.57195E+00 rms(broyden)= 0.57178E+00
rms(prec ) = 0.62572E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0936
2.3958 2.3958 0.9210 0.9210 0.4680 0.4680 0.5897 0.5897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22052.65350871
-Hartree energ DENC = -36743.89643966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24488622
PAW double counting = 33944.15061800 -33275.12794806
entropy T*S EENTRO = 0.01969652
eigenvalues EBANDS = -2596.26089736
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.33470143 eV
energy without entropy = -445.35439795 energy(sigma->0) = -445.34126693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2751061E+00 (-0.3355290E-01)
number of electron 325.9999825 magnetization
augmentation part 8.8187273 magnetization
Broyden mixing:
rms(total) = 0.50418E+00 rms(broyden)= 0.50393E+00
rms(prec ) = 0.55703E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0164
2.2951 2.2951 0.8451 0.8451 0.9087 0.6688 0.4472 0.4472 0.3950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22052.65350871
-Hartree energ DENC = -36745.86955672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.33180678
PAW double counting = 34126.56515720 -33457.43436096
entropy T*S EENTRO = 0.01765978
eigenvalues EBANDS = -2594.20568433
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.05959534 eV
energy without entropy = -445.07725512 energy(sigma->0) = -445.06548193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.2429473E+00 (-0.1217658E-01)
number of electron 325.9999825 magnetization
augmentation part 8.8595912 magnetization
Broyden mixing:
rms(total) = 0.41209E+00 rms(broyden)= 0.41208E+00
rms(prec ) = 0.46553E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9652
2.2232 2.2232 0.8200 0.8200 0.9878 0.7038 0.4663 0.4663 0.4709 0.4709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22052.65350871
-Hartree energ DENC = -36744.89454678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91466646
PAW double counting = 34192.69317964 -33523.42268183
entropy T*S EENTRO = 0.00412176
eigenvalues EBANDS = -2594.64677019
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.81664802 eV
energy without entropy = -444.82076978 energy(sigma->0) = -444.81802194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1144991E+00 (-0.4178598E-02)
number of electron 325.9999824 magnetization
augmentation part 8.8969774 magnetization
Broyden mixing:
rms(total) = 0.37845E+00 rms(broyden)= 0.37845E+00
rms(prec ) = 0.43188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9744
2.5028 1.4310 1.4310 0.9367 0.9367 0.7117 0.7117 0.6785 0.4551 0.4551
0.4678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22052.65350871
-Hartree energ DENC = -36745.62479346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79992402
PAW double counting = 34229.06664455 -33559.75088143
entropy T*S EENTRO = 0.01426904
eigenvalues EBANDS = -2593.74269456
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.70214892 eV
energy without entropy = -444.71641796 energy(sigma->0) = -444.70690527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2456
total energy-change (2. order) : 0.2061155E+00 (-0.2682551E-02)
number of electron 325.9999824 magnetization
augmentation part 8.9329442 magnetization
Broyden mixing:
rms(total) = 0.30691E+00 rms(broyden)= 0.30689E+00
rms(prec ) = 0.35403E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0854
2.4453 1.9006 1.9006 1.0371 1.0371 1.1252 0.7627 0.7627 0.4630 0.4630
0.5373 0.5900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22052.65350871
-Hartree energ DENC = -36750.00619198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.70417185
PAW double counting = 34478.96695433 -33809.60622009
entropy T*S EENTRO = 0.00244270
eigenvalues EBANDS = -2589.09257317
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.49603344 eV
energy without entropy = -444.49847614 energy(sigma->0) = -444.49684767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.3739821E-01 (-0.2167673E+00)
number of electron 325.9999825 magnetization
augmentation part 9.3767448 magnetization
Broyden mixing:
rms(total) = 0.73465E+00 rms(broyden)= 0.72798E+00
rms(prec ) = 0.78486E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9712
2.4645 1.7175 1.7175 1.1707 0.9231 0.9231 0.7245 0.6270 0.6270 0.4513
0.4513 0.4313 0.3967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22052.65350871
-Hartree energ DENC = -36759.02321431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44310519
PAW double counting = 34705.37005644 -34035.89671847
entropy T*S EENTRO = -0.06917966
eigenvalues EBANDS = -2579.81806733
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.45863523 eV
energy without entropy = -444.38945557 energy(sigma->0) = -444.43557534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.2275346E+00 (-0.7837012E-01)
number of electron 325.9999824 magnetization
augmentation part 9.1335886 magnetization
Broyden mixing:
rms(total) = 0.13098E+00 rms(broyden)= 0.12212E+00
rms(prec ) = 0.12511E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9429
2.4647 1.7713 1.7713 1.1926 0.7542 0.7542 0.7574 0.7574 0.7374 0.4599
0.4599 0.5226 0.5226 0.2758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22052.65350871
-Hartree energ DENC = -36756.18967812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46411869
PAW double counting = 34792.25881813 -34122.77169516
entropy T*S EENTRO = -0.01857340
eigenvalues EBANDS = -2582.50947369
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23110063 eV
energy without entropy = -444.21252723 energy(sigma->0) = -444.22490949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.8421905E-01 (-0.5780614E-02)
number of electron 325.9999824 magnetization
augmentation part 9.0901964 magnetization
Broyden mixing:
rms(total) = 0.10640E+00 rms(broyden)= 0.10467E+00
rms(prec ) = 0.12074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0162
2.4091 2.0837 2.0837 1.2620 1.2620 0.9592 0.9592 0.7527 0.6059 0.6059
0.5342 0.4527 0.4527 0.4097 0.4097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22052.65350871
-Hartree energ DENC = -36755.63599900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41278458
PAW double counting = 34808.60739539 -34139.11518925
entropy T*S EENTRO = -0.02618879
eigenvalues EBANDS = -2583.09350551
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31531968 eV
energy without entropy = -444.28913088 energy(sigma->0) = -444.30659008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1162248E-02 (-0.2194404E-02)
number of electron 325.9999824 magnetization
augmentation part 9.1208469 magnetization
Broyden mixing:
rms(total) = 0.49335E-01 rms(broyden)= 0.49305E-01
rms(prec ) = 0.58467E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0662
2.2109 2.2109 2.3357 1.9950 0.9714 0.9714 1.2146 1.0188 0.5858 0.5858
0.6339 0.4547 0.4547 0.5288 0.5288 0.3578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22052.65350871
-Hartree energ DENC = -36757.04263561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26830078
PAW double counting = 34847.93009883 -34178.36175673
entropy T*S EENTRO = -0.02239027
eigenvalues EBANDS = -2581.62348184
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31648192 eV
energy without entropy = -444.29409165 energy(sigma->0) = -444.30901850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.2316745E-02 (-0.1494111E-02)
number of electron 325.9999823 magnetization
augmentation part 9.1362445 magnetization
Broyden mixing:
rms(total) = 0.84782E-01 rms(broyden)= 0.84777E-01
rms(prec ) = 0.90973E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0727
2.2454 2.2454 2.4283 2.1480 0.9446 0.9446 1.1510 1.1510 0.7315 0.7315
0.6087 0.6087 0.4527 0.4527 0.5097 0.5097 0.3733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22052.65350871
-Hartree energ DENC = -36758.57558092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19266215
PAW double counting = 34840.27704523 -34170.63722821
entropy T*S EENTRO = -0.02258029
eigenvalues EBANDS = -2580.08386606
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31416518 eV
energy without entropy = -444.29158489 energy(sigma->0) = -444.30663842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.4825915E-03 (-0.2355670E-03)
number of electron 325.9999823 magnetization
augmentation part 9.1344165 magnetization
Broyden mixing:
rms(total) = 0.76316E-01 rms(broyden)= 0.76315E-01
rms(prec ) = 0.82664E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0450
2.2179 2.2179 2.5231 1.7574 0.9456 0.9456 1.0843 1.0843 0.9852 0.9852
0.5653 0.5653 0.4536 0.4536 0.6168 0.5241 0.5241 0.3608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22052.65350871
-Hartree energ DENC = -36760.38401944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27400316
PAW double counting = 34845.81152308 -34176.20174169
entropy T*S EENTRO = -0.02255507
eigenvalues EBANDS = -2578.32724073
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31464777 eV
energy without entropy = -444.29209270 energy(sigma->0) = -444.30712941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.8493254E-03 (-0.4840904E-04)
number of electron 325.9999823 magnetization
augmentation part 9.1399140 magnetization
Broyden mixing:
rms(total) = 0.55354E-01 rms(broyden)= 0.55314E-01
rms(prec ) = 0.59484E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0927
2.2219 2.2219 2.4695 2.2434 0.9855 0.9855 1.1450 1.1450 1.1965 1.1965
0.8324 0.5906 0.5906 0.4537 0.4537 0.6143 0.5247 0.5247 0.3666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22052.65350871
-Hartree energ DENC = -36761.46869897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30060239
PAW double counting = 34869.54468274 -34199.94509437
entropy T*S EENTRO = -0.02070671
eigenvalues EBANDS = -2577.25996643
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31379844 eV
energy without entropy = -444.29309173 energy(sigma->0) = -444.30689621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2128582E-02 (-0.8648493E-04)
number of electron 325.9999824 magnetization
augmentation part 9.1445003 magnetization
Broyden mixing:
rms(total) = 0.30223E-01 rms(broyden)= 0.30147E-01
rms(prec ) = 0.32890E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1254
2.8936 2.5506 2.1702 2.1702 1.4255 1.4255 0.9815 0.9815 1.0325 1.0325
0.9623 0.7040 0.7040 0.5859 0.5859 0.4536 0.4536 0.5143 0.5143 0.3659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22052.65350871
-Hartree energ DENC = -36762.78015035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34003049
PAW double counting = 34859.02528351 -34189.43544340
entropy T*S EENTRO = -0.01928585
eigenvalues EBANDS = -2575.98174434
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31592703 eV
energy without entropy = -444.29664117 energy(sigma->0) = -444.30949841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1829517E-02 (-0.8175866E-04)
number of electron 325.9999824 magnetization
augmentation part 9.1476743 magnetization
Broyden mixing:
rms(total) = 0.10915E-01 rms(broyden)= 0.10682E-01
rms(prec ) = 0.11656E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1325
3.1061 2.1669 2.1669 2.4040 1.6545 1.6545 0.9721 0.9721 0.9977 0.9977
0.9370 0.9370 0.5885 0.5885 0.6640 0.6640 0.4536 0.4536 0.5195 0.5195
0.3660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22052.65350871
-Hartree energ DENC = -36764.31937811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37045463
PAW double counting = 34868.10239625 -34198.51985599
entropy T*S EENTRO = -0.01885291
eigenvalues EBANDS = -2574.46790332
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31775654 eV
energy without entropy = -444.29890363 energy(sigma->0) = -444.31147224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1356061E-02 (-0.1921361E-04)
number of electron 325.9999824 magnetization
augmentation part 9.1553187 magnetization
Broyden mixing:
rms(total) = 0.11827E-01 rms(broyden)= 0.11579E-01
rms(prec ) = 0.12741E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1589
3.0787 2.1902 2.1902 2.2426 2.2426 1.4538 0.9778 0.9778 1.1616 1.1616
1.0379 1.0379 0.7793 0.7793 0.5858 0.5858 0.7082 0.4536 0.4536 0.5154
0.5154 0.3661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22052.65350871
-Hartree energ DENC = -36765.00646428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38157248
PAW double counting = 34879.83897091 -34210.26166945
entropy T*S EENTRO = -0.01957612
eigenvalues EBANDS = -2573.78732906
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31911260 eV
energy without entropy = -444.29953648 energy(sigma->0) = -444.31258723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.6578472E-03 (-0.1654379E-04)
number of electron 325.9999824 magnetization
augmentation part 9.1623809 magnetization
Broyden mixing:
rms(total) = 0.29034E-01 rms(broyden)= 0.28951E-01
rms(prec ) = 0.31814E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1719
3.3785 2.1884 2.1884 2.4234 1.9468 1.5780 1.4725 1.4725 0.9736 0.9736
0.9025 0.9025 0.8538 0.8538 0.5864 0.5864 0.6825 0.6825 0.4536 0.4536
0.5174 0.5174 0.3660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22052.65350871
-Hartree energ DENC = -36765.70249110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38841081
PAW double counting = 34888.00024717 -34218.42738282
entropy T*S EENTRO = -0.02113176
eigenvalues EBANDS = -2573.09280566
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31977045 eV
energy without entropy = -444.29863869 energy(sigma->0) = -444.31272653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.4819512E-03 (-0.1037633E-04)
number of electron 325.9999824 magnetization
augmentation part 9.1590906 magnetization
Broyden mixing:
rms(total) = 0.17054E-01 rms(broyden)= 0.17043E-01
rms(prec ) = 0.18974E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1620
2.8045 2.8045 2.1811 2.1811 1.8306 1.8306 1.5314 1.5314 0.9718 0.9718
0.9646 0.9646 0.8207 0.8207 0.7536 0.7240 0.7240 0.5864 0.5864 0.4536
0.4536 0.5160 0.5160 0.3660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22052.65350871
-Hartree energ DENC = -36765.85569234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37971279
PAW double counting = 34886.20012588 -34216.62345012
entropy T*S EENTRO = -0.02019949
eigenvalues EBANDS = -2572.93516814
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31928850 eV
energy without entropy = -444.29908901 energy(sigma->0) = -444.31255534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.1971998E-03 (-0.4918018E-05)
number of electron 325.9999824 magnetization
augmentation part 9.1558599 magnetization
Broyden mixing:
rms(total) = 0.80670E-02 rms(broyden)= 0.80063E-02
rms(prec ) = 0.90590E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2156
3.6992 2.7025 2.1621 2.1621 2.0409 1.8805 1.8805 0.9705 0.9705 1.1600
1.1600 1.1968 0.8764 0.8764 0.8920 0.8920 0.5863 0.5863 0.6941 0.6941
0.4536 0.4536 0.5165 0.5165 0.3660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22052.65350871
-Hartree energ DENC = -36765.79749062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37544696
PAW double counting = 34883.00300257 -34213.42539711
entropy T*S EENTRO = -0.01955461
eigenvalues EBANDS = -2572.99087580
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31948570 eV
energy without entropy = -444.29993109 energy(sigma->0) = -444.31296750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1604048E-03 (-0.5666096E-05)
number of electron 325.9999824 magnetization
augmentation part 9.1542185 magnetization
Broyden mixing:
rms(total) = 0.76718E-02 rms(broyden)= 0.76612E-02
rms(prec ) = 0.82927E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2304
4.1954 2.1639 2.1639 2.4690 2.1806 2.1806 1.6692 1.6692 0.9711 0.9711
1.0852 1.0852 0.8842 0.8842 0.8430 0.8430 0.8712 0.5864 0.5864 0.6903
0.6903 0.4536 0.4536 0.5164 0.5164 0.3660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22052.65350871
-Hartree energ DENC = -36766.07089794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38666844
PAW double counting = 34878.34386685 -34208.77159435
entropy T*S EENTRO = -0.01944720
eigenvalues EBANDS = -2572.72362482
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31964610 eV
energy without entropy = -444.30019891 energy(sigma->0) = -444.31316371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.1206814E-03 (-0.2331003E-05)
number of electron 325.9999824 magnetization
augmentation part 9.1533404 magnetization
Broyden mixing:
rms(total) = 0.72106E-02 rms(broyden)= 0.72093E-02
rms(prec ) = 0.77334E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2592
4.0559 2.7505 2.7505 2.1736 2.1736 2.5345 1.5269 1.5269 0.9712 0.9712
1.0910 1.0910 0.8747 0.8747 1.0307 0.9249 0.9249 0.8996 0.5863 0.5863
0.6863 0.6863 0.4536 0.4536 0.5164 0.5164 0.3660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22052.65350871
-Hartree energ DENC = -36766.20627530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38829694
PAW double counting = 34876.51814048 -34206.94663392
entropy T*S EENTRO = -0.01941134
eigenvalues EBANDS = -2572.58926658
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31976679 eV
energy without entropy = -444.30035545 energy(sigma->0) = -444.31329634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.8144271E-04 (-0.1123338E-05)
number of electron 325.9999824 magnetization
augmentation part 9.1523481 magnetization
Broyden mixing:
rms(total) = 0.32285E-02 rms(broyden)= 0.32094E-02
rms(prec ) = 0.34475E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2770
5.1590 2.6367 2.1699 2.1699 2.4013 2.4013 1.7370 1.3270 1.3270 0.9708
0.9708 1.1327 1.1327 0.8941 0.8941 0.9299 0.9299 0.8811 0.8460 0.5863
0.5863 0.6825 0.6825 0.4536 0.4536 0.5164 0.5164 0.3660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22052.65350871
-Hartree energ DENC = -36766.19723077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38238257
PAW double counting = 34873.66310259 -34204.08935022
entropy T*S EENTRO = -0.01924817
eigenvalues EBANDS = -2572.59488714
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31984823 eV
energy without entropy = -444.30060006 energy(sigma->0) = -444.31343217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.6471769E-04 (-0.1246384E-05)
number of electron 325.9999824 magnetization
augmentation part 9.1525663 magnetization
Broyden mixing:
rms(total) = 0.18934E-02 rms(broyden)= 0.18895E-02
rms(prec ) = 0.21356E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2481
5.1085 2.6184 2.1707 2.1707 2.4173 2.4173 1.9139 1.3087 1.3087 0.9706
0.9706 1.1486 1.1486 0.8967 0.8967 0.8988 0.8988 0.8480 0.5863 0.5863
0.4536 0.4536 0.3660 0.6917 0.6917 0.5164 0.5164 0.6106 0.6106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22052.65350871
-Hartree energ DENC = -36766.23885663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37889555
PAW double counting = 34874.08797281 -34204.51263081
entropy T*S EENTRO = -0.01922492
eigenvalues EBANDS = -2572.55145185
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31991295 eV
energy without entropy = -444.30068802 energy(sigma->0) = -444.31350464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8382347E-05 (-0.2117048E-06)
number of electron 325.9999824 magnetization
augmentation part 9.1525663 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22052.65350871
-Hartree energ DENC = -36766.24799101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37918916
PAW double counting = 34873.88796707 -34204.31251910
entropy T*S EENTRO = -0.01921364
eigenvalues EBANDS = -2572.54273673
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31992133 eV
energy without entropy = -444.30070768 energy(sigma->0) = -444.31351678
--------------------------------------------------------------------------------------------------------
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 -89.6172 2 -89.6637 3 -89.6184 4 -89.6318 5 -89.7562
6 -89.7739 7 -89.5006 8 -89.9640 9 -89.5037 10 -89.9563
11 -90.5370 12 -89.5937 13 -89.6333 14 -89.5989 15 -89.6772
16 -89.7509 17 -89.7597 18 -89.6004 19 -89.9530 20 -89.6078
21 -89.9635 22 -89.6158 23 -89.6763 24 -89.6172 25 -89.6279
26 -89.9019 27 -89.7384 28 -89.4719 29 -89.9668 30 -89.4867
31 -89.9567 32 -89.5983 33 -89.6318 34 -89.5992 35 -89.6795
36 -89.6994 37 -89.8763 38 -89.6317 39 -89.9531 40 -89.6343
41 -89.9636 42 -90.4802 43 -76.6573 44 -76.5910 45 -76.7555
46 -76.7585 47 -76.5123 48 -76.3638 49 -76.7572 50 -76.7578
51 -76.3260 52 -76.5410 53 -76.7524 54 -76.7558 55 -76.5603
56 -76.5731 57 -76.7569 58 -76.7536 59 -39.7923 60 -40.0596
61 -40.0912 62 -39.7289 63 -40.3853 64 -40.0871 65 -40.0648
66 -40.2037 67 -39.7057 68 -40.0653 69 -40.0877 70 -39.7322
71 -40.0896 72 -40.0591 73 -38.5422 74 -68.3226 75 -80.7814
76 -80.4757 77 -80.5274 78 -81.0678 79 -79.7303 80 -79.5591
E-fermi : -0.6084 XC(G=0): -5.5702 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3023 2.00000
2 -25.0733 2.00000
3 -24.5314 2.00000
4 -24.5188 2.00000
5 -23.8203 2.00000
6 -21.4946 2.00000
7 -21.4510 2.00000
8 -21.3583 2.00000
9 -20.9616 2.00000
10 -20.9612 2.00000
11 -20.9587 2.00000
12 -20.9578 2.00000
13 -20.8653 2.00000
14 -20.8172 2.00000
15 -20.7853 2.00000
16 -20.7532 2.00000
17 -20.6862 2.00000
18 -20.6523 2.00000
19 -20.5795 2.00000
20 -20.5211 2.00000
21 -20.4607 2.00000
22 -20.2064 2.00000
23 -16.4347 2.00000
24 -12.1401 2.00000
25 -11.4718 2.00000
26 -11.1523 2.00000
27 -11.0640 2.00000
28 -10.7759 2.00000
29 -10.7542 2.00000
30 -10.5145 2.00000
31 -10.4576 2.00000
32 -10.2620 2.00000
33 -10.2292 2.00000
34 -10.1185 2.00000
35 -10.1049 2.00000
36 -10.0164 2.00000
37 -10.0122 2.00000
38 -9.8739 2.00000
39 -9.8264 2.00000
40 -9.8182 2.00000
41 -9.5355 2.00000
42 -9.4989 2.00000
43 -9.4216 2.00000
44 -9.4006 2.00000
45 -9.2803 2.00000
46 -9.1855 2.00000
47 -9.1034 2.00000
48 -8.9389 2.00000
49 -8.8657 2.00000
50 -8.6982 2.00000
51 -8.6463 2.00000
52 -8.5112 2.00000
53 -8.4641 2.00000
54 -8.2696 2.00000
55 -8.1726 2.00000
56 -8.0381 2.00000
57 -7.9316 2.00000
58 -7.7943 2.00000
59 -7.6134 2.00000
60 -7.5816 2.00000
61 -7.4932 2.00000
62 -7.4487 2.00000
63 -7.4054 2.00000
64 -7.3843 2.00000
65 -7.0914 2.00000
66 -7.0430 2.00000
67 -6.9476 2.00000
68 -6.8974 2.00000
69 -6.8448 2.00000
70 -6.8037 2.00000
71 -6.7461 2.00000
72 -6.6949 2.00000
73 -6.6187 2.00000
74 -6.6105 2.00000
75 -6.5405 2.00000
76 -6.4670 2.00000
77 -6.3605 2.00000
78 -6.2265 2.00000
79 -6.1919 2.00000
80 -6.1161 2.00000
81 -6.0547 2.00000
82 -5.9132 2.00000
83 -5.8081 2.00000
84 -5.7116 2.00000
85 -5.6385 2.00000
86 -5.5686 2.00000
87 -5.5218 2.00000
88 -5.5035 2.00000
89 -5.4793 2.00000
90 -5.4350 2.00000
91 -5.3538 2.00000
92 -5.2347 2.00000
93 -5.2246 2.00000
94 -5.1233 2.00000
95 -5.0151 2.00000
96 -4.9232 2.00000
97 -4.8932 2.00000
98 -4.8200 2.00000
99 -4.7828 2.00000
100 -4.7810 2.00000
101 -4.7549 2.00000
102 -4.7202 2.00000
103 -4.6042 2.00000
104 -4.5664 2.00000
105 -4.5150 2.00000
106 -4.4822 2.00000
107 -4.4661 2.00000
108 -4.4354 2.00000
109 -4.4168 2.00000
110 -4.4026 2.00000
111 -4.3616 2.00000
112 -4.3254 2.00000
113 -4.2752 2.00000
114 -4.2225 2.00000
115 -4.2026 2.00000
116 -4.1758 2.00000
117 -4.1297 2.00000
118 -4.0541 2.00000
119 -4.0003 2.00000
120 -3.9575 2.00000
121 -3.9438 2.00000
122 -3.8812 2.00000
123 -3.8753 2.00000
124 -3.8413 2.00000
125 -3.7914 2.00000
126 -3.5685 2.00000
127 -3.5146 2.00000
128 -3.4978 2.00000
129 -3.4906 2.00000
130 -3.4019 2.00000
131 -3.3383 2.00000
132 -3.2945 2.00000
133 -3.2597 2.00000
134 -3.2399 2.00000
135 -3.2300 2.00000
136 -2.9754 2.00000
137 -2.9339 2.00000
138 -2.5793 2.00000
139 -2.4453 2.00000
140 -2.4228 2.00000
141 -2.3405 2.00000
142 -2.2419 2.00000
143 -2.2159 2.00000
144 -2.1197 2.00000
145 -2.1121 2.00000
146 -2.1046 2.00000
147 -2.0707 2.00000
148 -2.0311 2.00000
149 -2.0260 2.00000
150 -2.0084 2.00000
151 -1.9964 2.00000
152 -1.9430 2.00000
153 -1.8691 2.00000
154 -1.8444 2.00000
155 -1.7402 2.00000
156 -1.7250 2.00000
157 -1.5883 2.00000
158 -1.5564 2.00000
159 -1.4407 2.00000
160 -1.2311 2.00010
161 -1.0187 2.01348
162 -0.7689 1.98151
163 -0.5409 0.46363
164 -0.4498 0.02370
165 0.5256 -0.00000
166 0.8477 -0.00000
167 0.8533 -0.00000
168 0.9163 -0.00000
169 0.9225 -0.00000
170 0.9278 -0.00000
171 1.1009 -0.00000
172 1.1256 -0.00000
173 1.1555 -0.00000
174 1.2156 -0.00000
175 1.2664 -0.00000
176 1.4230 -0.00000
177 1.4377 -0.00000
178 1.5879 -0.00000
179 1.7509 -0.00000
180 1.7872 -0.00000
181 1.9109 -0.00000
182 1.9157 -0.00000
183 2.2815 -0.00000
184 2.2877 -0.00000
185 2.3618 -0.00000
186 2.4396 -0.00000
187 2.4459 -0.00000
188 2.4849 -0.00000
189 2.6093 -0.00000
190 2.6576 -0.00000
191 2.6747 -0.00000
192 2.6990 -0.00000
193 2.7303 -0.00000
194 2.7534 -0.00000
195 2.7650 -0.00000
196 3.0268 -0.00000
197 3.0325 -0.00000
198 3.0971 -0.00000
199 3.1984 -0.00000
200 3.3718 -0.00000
201 3.3845 -0.00000
202 3.3933 -0.00000
203 3.4157 -0.00000
204 3.4352 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3012 2.00000
2 -25.0731 2.00000
3 -24.5306 2.00000
4 -24.5186 2.00000
5 -23.8200 2.00000
6 -21.3374 2.00000
7 -21.3352 2.00000
8 -21.3040 2.00000
9 -21.3018 2.00000
10 -21.1986 2.00000
11 -21.1701 2.00000
12 -20.8642 2.00000
13 -20.8124 2.00000
14 -20.6939 2.00000
15 -20.6525 2.00000
16 -20.6422 2.00000
17 -20.6399 2.00000
18 -20.6028 2.00000
19 -20.6002 2.00000
20 -20.5764 2.00000
21 -20.3839 2.00000
22 -20.3476 2.00000
23 -16.4341 2.00000
24 -11.6155 2.00000
25 -11.6047 2.00000
26 -11.0243 2.00000
27 -10.9753 2.00000
28 -10.8165 2.00000
29 -10.7223 2.00000
30 -10.6159 2.00000
31 -10.5991 2.00000
32 -10.5768 2.00000
33 -10.4373 2.00000
34 -10.3780 2.00000
35 -10.3038 2.00000
36 -10.1643 2.00000
37 -10.0929 2.00000
38 -10.0633 2.00000
39 -10.0326 2.00000
40 -9.6267 2.00000
41 -9.5885 2.00000
42 -9.4648 2.00000
43 -9.3966 2.00000
44 -9.3415 2.00000
45 -9.2741 2.00000
46 -9.1743 2.00000
47 -9.1708 2.00000
48 -9.1535 2.00000
49 -9.1021 2.00000
50 -8.5821 2.00000
51 -8.4837 2.00000
52 -8.4425 2.00000
53 -8.2343 2.00000
54 -8.2300 2.00000
55 -8.1532 2.00000
56 -8.0823 2.00000
57 -7.9527 2.00000
58 -7.8415 2.00000
59 -7.6326 2.00000
60 -7.3583 2.00000
61 -7.3390 2.00000
62 -7.3057 2.00000
63 -7.2895 2.00000
64 -7.2041 2.00000
65 -7.1684 2.00000
66 -7.1237 2.00000
67 -6.9728 2.00000
68 -6.8779 2.00000
69 -6.8382 2.00000
70 -6.6551 2.00000
71 -6.5486 2.00000
72 -6.4467 2.00000
73 -6.4295 2.00000
74 -6.3193 2.00000
75 -6.2186 2.00000
76 -6.1726 2.00000
77 -5.9773 2.00000
78 -5.8515 2.00000
79 -5.8269 2.00000
80 -5.7692 2.00000
81 -5.7479 2.00000
82 -5.7200 2.00000
83 -5.6755 2.00000
84 -5.6408 2.00000
85 -5.5965 2.00000
86 -5.5348 2.00000
87 -5.4366 2.00000
88 -5.3989 2.00000
89 -5.2550 2.00000
90 -5.2428 2.00000
91 -5.2283 2.00000
92 -5.1990 2.00000
93 -5.1548 2.00000
94 -5.1384 2.00000
95 -5.0965 2.00000
96 -4.9907 2.00000
97 -4.9615 2.00000
98 -4.9003 2.00000
99 -4.8850 2.00000
100 -4.8318 2.00000
101 -4.7838 2.00000
102 -4.7636 2.00000
103 -4.7553 2.00000
104 -4.7080 2.00000
105 -4.6850 2.00000
106 -4.6655 2.00000
107 -4.5609 2.00000
108 -4.5145 2.00000
109 -4.4588 2.00000
110 -4.4027 2.00000
111 -4.3721 2.00000
112 -4.3438 2.00000
113 -4.3254 2.00000
114 -4.2791 2.00000
115 -4.2385 2.00000
116 -4.1355 2.00000
117 -4.1126 2.00000
118 -4.0832 2.00000
119 -4.0540 2.00000
120 -4.0067 2.00000
121 -4.0015 2.00000
122 -3.8996 2.00000
123 -3.8548 2.00000
124 -3.8440 2.00000
125 -3.7583 2.00000
126 -3.7220 2.00000
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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
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Hartree 32438.80718-27141.54704 31468.32569 51.53001 -58.21342 -84.28178
E(xc) -1327.88102 -1329.47323 -1327.30329 0.08975 -0.00122 -0.19597
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Total -3.5639263 -16.5113880 -20.7655443 -0.6267751 -0.4193894 -0.9872671
in kB -2.7148465 -12.5776686 -15.8183027 -0.4774504 -0.3194729 -0.7520578
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.489E+02 -.781E+03 -.327E+03 -.590E+02 0.799E+03 0.370E+03 0.102E+02 -.178E+02 -.430E+02 0.159E-02 -.249E-01 0.851E-02
0.198E+03 -.745E+03 0.509E+02 -.238E+03 0.757E+03 -.438E+02 0.403E+02 -.128E+02 -.721E+01 -.228E-02 -.278E-01 -.229E-02
0.162E+03 -.770E+03 -.194E+03 -.171E+03 0.778E+03 0.205E+03 0.887E+01 -.889E+01 -.103E+02 -.317E-01 0.536E-02 0.399E-01
-.194E+03 -.705E+03 0.242E+03 0.204E+03 0.706E+03 -.254E+03 -.101E+02 0.368E-01 0.116E+02 0.321E-01 -.176E-01 -.390E-01
-----------------------------------------------------------------------------------------------
-.724E+02 0.995E+00 0.621E+01 0.284E-13 0.239E-11 0.000E+00 0.724E+02 -.743E+00 -.624E+01 -.274E-02 -.256E+00 0.105E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49898 7.77222 0.68520 0.002145 -0.001708 -0.001947
6.50129 9.75283 4.81888 0.002715 -0.000285 0.011713
0.75075 7.77115 2.09192 0.000397 -0.001801 0.002122
0.75264 9.70057 3.44584 0.002855 0.007134 -0.011496
6.54970 13.70151 4.71924 -0.009402 0.027504 0.023009
0.79368 13.60712 3.34139 0.008198 0.041849 -0.017032
6.50540 11.60370 0.70727 0.028438 0.038200 -0.029169
6.47182 5.80155 4.79036 -0.000194 -0.004179 0.005615
0.76107 11.60580 2.09054 0.008387 0.014191 0.018979
0.72409 5.78413 3.40469 0.001418 -0.005122 -0.006509
2.59216 16.63825 5.68515 0.233425 0.394180 -0.326391
6.50057 7.78770 6.11678 0.000405 0.000871 -0.004398
6.50714 9.70842 10.17602 -0.002261 -0.003916 0.010618
0.75298 7.79439 7.51541 0.003438 0.002546 -0.000155
0.76030 9.76981 8.80233 0.003345 0.020815 -0.007140
6.50422 13.59908 10.28238 0.053383 0.053755 0.012315
0.75598 13.70548 8.92058 0.031688 0.005521 -0.018429
6.51309 11.75039 6.09508 0.004109 0.006219 0.025672
6.47224 5.78234 10.21594 -0.001057 -0.003802 0.006735
0.75760 11.76418 7.50987 0.003281 0.031931 0.010671
0.72496 5.80332 8.83229 0.002062 -0.007342 -0.003434
2.66647 7.77155 0.68569 0.000686 0.000677 -0.001643
2.67213 9.74649 4.81426 -0.006147 0.030855 0.022837
4.58282 7.77117 2.09028 -0.001413 -0.006619 0.001086
4.58898 9.69951 3.44405 -0.005408 -0.000466 -0.009485
2.72041 13.67255 4.70354 -0.006683 -0.344205 -0.205563
4.63976 13.61781 3.34081 0.003222 0.015593 -0.031569
2.68077 11.60191 0.71604 -0.012789 0.009380 -0.018415
2.64076 5.79756 4.78937 0.000295 -0.001533 0.005511
4.59814 11.61043 2.09843 0.002967 0.009993 -0.006122
4.55627 5.78437 3.40315 0.002634 -0.003944 -0.004823
2.66769 7.78274 6.11668 0.005872 0.016010 -0.008263
2.67434 9.70940 10.17998 -0.001166 -0.003304 0.007445
4.58415 7.79136 7.51356 0.002450 0.006138 0.006160
4.59051 9.76459 8.80432 -0.003788 0.006806 -0.011602
2.66784 13.59064 10.29628 -0.015827 0.031887 0.052650
4.57414 13.66663 8.92669 0.003216 -0.181158 0.112025
2.67788 11.73927 6.10381 -0.011158 0.028360 0.009897
2.63988 5.78179 10.21695 0.003164 -0.005509 0.006873
4.59722 11.75281 7.50559 -0.010392 -0.023580 -0.020122
4.55591 5.80161 8.83287 0.002660 -0.002583 -0.007442
4.61198 16.67846 8.04023 0.176900 0.110330 0.082016
2.76935 15.03231 5.62106 -0.081359 -0.151545 0.160890
0.85576 14.93225 2.29974 -0.010201 -0.019950 0.029539
2.55664 4.50066 5.86706 0.006420 0.002245 0.000011
0.63912 4.47556 2.34083 0.006946 -0.000670 0.000383
2.77139 14.90948 0.50192 -0.004428 -0.031191 -0.026740
0.91568 15.13468 8.09689 0.361073 -0.375764 0.066236
2.55534 4.47480 0.44538 0.006364 0.000828 -0.002426
0.64108 4.51352 7.74616 0.005335 -0.002748 0.000991
6.49429 15.07340 5.65086 -0.011581 -0.062744 -0.029005
4.70488 14.92510 2.28260 -0.004729 -0.015437 0.025121
6.38751 4.50642 5.87000 0.005551 -0.000468 -0.000353
4.47244 4.47538 2.33969 0.005322 0.000572 0.002727
6.60654 14.92497 0.48227 -0.000704 -0.021729 -0.044204
4.53836 15.05488 8.04703 0.024009 -0.013916 -0.021054
6.38836 4.47606 0.44507 0.006325 -0.000151 -0.001929
4.47174 4.51131 7.74743 0.006360 -0.001047 0.000353
0.09097 15.02525 1.64562 0.001871 -0.015578 0.012765
7.14848 4.42338 6.52215 -0.001663 0.001379 -0.003395
1.39822 4.38738 1.68901 -0.002728 0.002168 0.002394
2.00530 15.02646 1.14963 0.011249 -0.002032 -0.004537
0.19616 15.76914 7.97503 -0.445500 0.270934 0.016338
7.14658 4.38952 1.09839 -0.002125 0.002084 -0.004101
1.40275 4.42695 7.09555 -0.000397 -0.000693 0.000969
7.22258 15.72873 5.64211 -0.026068 0.010960 -0.041626
3.93056 15.02621 1.63928 -0.000212 -0.009428 0.024227
3.31674 4.41723 6.51990 -0.000701 0.003304 -0.003448
5.23087 4.38781 1.68692 -0.002437 0.003574 0.004276
5.84129 15.02980 1.13485 -0.023646 0.013225 0.022105
3.31436 4.38732 1.09744 -0.001837 0.002968 -0.002496
5.23331 4.42681 7.09617 -0.001482 0.000327 0.002776
3.49759 18.34125 6.93317 -0.034355 0.180097 0.004953
3.55281 17.30755 6.89323 -0.043279 -0.239311 0.044146
6.17344 17.06077 7.81806 -0.303484 -0.061743 0.038286
2.89457 17.21804 4.21420 -0.107381 -0.083280 0.410206
4.28420 17.24828 9.50085 0.075926 -0.067262 -0.124690
1.02289 16.95860 5.91188 -0.030094 -0.031243 -0.120475
3.31427 20.06986 7.15968 0.076629 0.052696 -0.087544
4.37496 19.73282 5.92792 0.034945 0.350880 -0.034465
-----------------------------------------------------------------------------------
total drift: -0.011193 -0.003552 -0.019226
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3199213286 eV
energy without entropy= -444.3007076840 energy(sigma->0) = -444.31351678
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.707
2 0.724 0.925 0.061 1.710
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.704 0.924 0.163 1.791
6 0.709 0.926 0.150 1.785
7 0.725 0.938 0.059 1.723
8 0.706 0.915 0.148 1.769
9 0.725 0.938 0.059 1.722
10 0.706 0.917 0.148 1.771
11 0.628 0.955 0.483 2.066
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 0.724 0.922 0.060 1.706
16 0.710 0.926 0.150 1.786
17 0.704 0.921 0.163 1.788
18 0.726 0.919 0.055 1.700
19 0.706 0.917 0.148 1.772
20 0.726 0.915 0.055 1.696
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.060 1.708
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.718
26 0.704 0.922 0.170 1.796
27 0.710 0.926 0.151 1.787
28 0.725 0.941 0.059 1.725
29 0.706 0.915 0.148 1.769
30 0.725 0.939 0.059 1.724
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.923 0.060 1.707
36 0.710 0.929 0.151 1.790
37 0.703 0.922 0.170 1.796
38 0.725 0.918 0.055 1.698
39 0.706 0.917 0.148 1.772
40 0.725 0.919 0.055 1.699
41 0.706 0.916 0.148 1.770
42 0.627 0.952 0.481 2.060
43 1.236 2.985 0.005 4.226
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 1.243 2.949 0.010 4.203
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.941 0.010 4.195
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 4.190
56 1.236 2.980 0.005 4.221
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 0.150 0.006 0.000 0.157
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 0.153
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.146 0.004 0.000 0.151
74 0.960 2.272 0.008 3.240
75 1.472 3.750 0.005 5.227
76 1.474 3.745 0.006 5.225
77 1.474 3.748 0.006 5.228
78 1.472 3.755 0.005 5.232
79 1.503 3.557 0.003 5.063
80 1.504 3.551 0.003 5.059
--------------------------------------------------
tot 61.83 110.40 5.00 177.23
total amount of memory used by VASP MPI-rank0 810206. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9191. 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): 853.074
User time (sec): 851.006
System time (sec): 2.068
Elapsed time (sec): 853.125
Maximum memory used (kb): 1609880.
Average memory used (kb): N/A
Minor page faults: 189292
Major page faults: 0
Voluntary context switches: 9467