iterations/neb0_image04_iter27_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 14:13:06
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 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.35 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 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.104 0.537 0.307- 44 1.68 9 2.36 5 2.36 26 2.37
7 0.849 0.458 0.066- 13 2.34 30 2.36 16 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.335 0.659 0.527- 76 1.59 78 1.62 43 1.64 74 1.65
12 0.849 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.813- 13 2.36 14 2.36 33 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.68 7 2.36 17 2.36 37 2.37
17 0.099 0.542 0.823- 48 1.63 16 2.36 36 2.37 20 2.41
18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 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 2.41
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 2.35 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.35 24 2.35 23 2.36
26 0.354 0.541 0.435- 43 1.63 27 2.37 6 2.37 38 2.39
27 0.606 0.538 0.309- 52 1.68 30 2.36 5 2.37 26 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.195- 25 2.34 7 2.36 27 2.36 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 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 0.951- 47 1.68 28 2.35 37 2.36 17 2.37
37 0.597 0.540 0.822- 56 1.64 36 2.36 16 2.37 40 2.39
38 0.350 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.37 34 2.39
42 0.600 0.661 0.739- 77 1.60 75 1.61 74 1.65 56 1.66
43 0.358 0.595 0.518- 26 1.63 11 1.64
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.129 0.599 0.755- 63 0.98 17 1.63
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.852 0.594 0.526- 66 0.99 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.594 0.595 0.743- 37 1.64 42 1.66
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 0.594 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.036 0.623 0.730- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.944 0.621 0.522- 51 0.99
67 0.513 0.594 0.151- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.763 0.594 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 0.440 0.743 0.652- 79 1.03
74 0.463 0.684 0.634- 11 1.65 42 1.65
75 0.803 0.675 0.721- 42 1.61
76 0.361 0.678 0.388- 11 1.59
77 0.555 0.680 0.876- 42 1.60
78 0.129 0.668 0.555- 11 1.62
79 0.420 0.782 0.674- 73 1.03
80 0.591 0.747 0.508-
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)
0.848348590 0.307134540 0.062921860
0.848704560 0.385132560 0.444572280
0.098281530 0.307000830 0.192994970
0.098450120 0.383149790 0.317866970
0.855759180 0.541405500 0.436734940
0.103501130 0.537381310 0.307209300
0.848510790 0.458287450 0.065626830
0.844908800 0.229317020 0.442177850
0.099267060 0.458324460 0.192719880
0.094804620 0.228572040 0.313939050
0.334629740 0.658942640 0.527168820
0.848714000 0.307668230 0.564498450
0.849112090 0.383669960 0.939011040
0.098604450 0.308115860 0.693907910
0.099444010 0.386186090 0.812594480
0.848695070 0.537125230 0.949457440
0.099088880 0.542203680 0.822647280
0.850046610 0.464017910 0.561714640
0.844976320 0.228520570 0.942700030
0.099054250 0.464929050 0.692753750
0.095008640 0.229416270 0.814836600
0.348328030 0.307098850 0.062973050
0.349068220 0.384869730 0.444055790
0.598376580 0.307153930 0.192954230
0.599268230 0.383199980 0.317910440
0.354341680 0.540844940 0.435297370
0.605967740 0.538480520 0.308603020
0.350738550 0.458304970 0.066652870
0.344914080 0.229076470 0.442046320
0.600552760 0.458896530 0.194805850
0.594929670 0.228696400 0.313883190
0.348352730 0.307434310 0.564374700
0.349542200 0.383742820 0.939520070
0.598498500 0.307865070 0.693492430
0.599277360 0.385837150 0.812253710
0.348465410 0.536719870 0.950888570
0.596872320 0.540368280 0.822486900
0.349748290 0.463602440 0.562628580
0.344915740 0.228499700 0.942805310
0.600223900 0.464309010 0.692513970
0.594909420 0.229264720 0.814826470
0.600222620 0.661010490 0.739065960
0.358158260 0.594618280 0.518161590
0.111874180 0.589511510 0.211489840
0.333865560 0.177847750 0.541179340
0.083588400 0.176936780 0.215923610
0.362406630 0.588716360 0.046446480
0.128656050 0.598908890 0.754764070
0.333691130 0.176979320 0.041127420
0.083891790 0.178632540 0.714476760
0.852428620 0.594168440 0.525872650
0.614122760 0.589760600 0.211090030
0.833736460 0.178147720 0.541478510
0.583900240 0.177071550 0.215839200
0.861948850 0.589358270 0.044445920
0.593718890 0.595483240 0.743347000
0.833848710 0.177020780 0.041071850
0.583753560 0.178401170 0.714680540
0.012151260 0.593572100 0.151215050
0.933049830 0.174755340 0.601597100
0.182695490 0.173337200 0.155860410
0.262206460 0.593604080 0.106068520
0.035639870 0.623377300 0.730378000
0.932870150 0.173441500 0.101237590
0.183391370 0.175025570 0.654591940
0.943912760 0.621472300 0.522085740
0.513452660 0.593866590 0.151382530
0.433064820 0.174426680 0.601352450
0.682916900 0.173468500 0.155686500
0.762539880 0.593842150 0.104789810
0.432795140 0.173413870 0.101209880
0.683185010 0.174929580 0.654678300
0.439629780 0.743343780 0.651625860
0.463409410 0.684112970 0.634097200
0.803419430 0.674858270 0.721129540
0.361473580 0.678070970 0.388482490
0.555280750 0.680264360 0.876181120
0.128987080 0.668478430 0.555124480
0.420197960 0.782442230 0.673507190
0.590758490 0.746990170 0.508481630
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)
0.84834859 0.30713454 0.06292186
0.84870456 0.38513256 0.44457228
0.09828153 0.30700083 0.19299497
0.09845012 0.38314979 0.31786697
0.85575918 0.54140550 0.43673494
0.10350113 0.53738131 0.30720930
0.84851079 0.45828745 0.06562683
0.84490880 0.22931702 0.44217785
0.09926706 0.45832446 0.19271988
0.09480462 0.22857204 0.31393905
0.33462974 0.65894264 0.52716882
0.84871400 0.30766823 0.56449845
0.84911209 0.38366996 0.93901104
0.09860445 0.30811586 0.69390791
0.09944401 0.38618609 0.81259448
0.84869507 0.53712523 0.94945744
0.09908888 0.54220368 0.82264728
0.85004661 0.46401791 0.56171464
0.84497632 0.22852057 0.94270003
0.09905425 0.46492905 0.69275375
0.09500864 0.22941627 0.81483660
0.34832803 0.30709885 0.06297305
0.34906822 0.38486973 0.44405579
0.59837658 0.30715393 0.19295423
0.59926823 0.38319998 0.31791044
0.35434168 0.54084494 0.43529737
0.60596774 0.53848052 0.30860302
0.35073855 0.45830497 0.06665287
0.34491408 0.22907647 0.44204632
0.60055276 0.45889653 0.19480585
0.59492967 0.22869640 0.31388319
0.34835273 0.30743431 0.56437470
0.34954220 0.38374282 0.93952007
0.59849850 0.30786507 0.69349243
0.59927736 0.38583715 0.81225371
0.34846541 0.53671987 0.95088857
0.59687232 0.54036828 0.82248690
0.34974829 0.46360244 0.56262858
0.34491574 0.22849970 0.94280531
0.60022390 0.46430901 0.69251397
0.59490942 0.22926472 0.81482647
0.60022262 0.66101049 0.73906596
0.35815826 0.59461828 0.51816159
0.11187418 0.58951151 0.21148984
0.33386556 0.17784775 0.54117934
0.08358840 0.17693678 0.21592361
0.36240663 0.58871636 0.04644648
0.12865605 0.59890889 0.75476407
0.33369113 0.17697932 0.04112742
0.08389179 0.17863254 0.71447676
0.85242862 0.59416844 0.52587265
0.61412276 0.58976060 0.21109003
0.83373646 0.17814772 0.54147851
0.58390024 0.17707155 0.21583920
0.86194885 0.58935827 0.04444592
0.59371889 0.59548324 0.74334700
0.83384871 0.17702078 0.04107185
0.58375356 0.17840117 0.71468054
0.01215126 0.59357210 0.15121505
0.93304983 0.17475534 0.60159710
0.18269549 0.17333720 0.15586041
0.26220646 0.59360408 0.10606852
0.03563987 0.62337730 0.73037800
0.93287015 0.17344150 0.10123759
0.18339137 0.17502557 0.65459194
0.94391276 0.62147230 0.52208574
0.51345266 0.59386659 0.15138253
0.43306482 0.17442668 0.60135245
0.68291690 0.17346850 0.15568650
0.76253988 0.59384215 0.10478981
0.43279514 0.17341387 0.10120988
0.68318501 0.17492958 0.65467830
0.43962978 0.74334378 0.65162586
0.46340941 0.68411297 0.63409720
0.80341943 0.67485827 0.72112954
0.36147358 0.67807097 0.38848249
0.55528075 0.68026436 0.87618112
0.12898708 0.66847843 0.55512448
0.42019796 0.78244223 0.67350719
0.59075849 0.74699017 0.50848163
position of ions in cartesian coordinates (Angst):
6.50098008 7.77855079 0.68190056
6.50370791 9.75394424 4.81794539
0.75314119 7.77516442 2.09153667
0.75443311 9.70372821 3.44480700
6.55776817 13.71174397 4.73301010
0.79313951 13.60982653 3.32930706
6.50222303 11.60667962 0.71121502
6.47462063 5.80772871 4.79199633
0.76069341 11.60761694 2.08855545
0.72649728 5.78886120 3.40223911
2.56430116 16.68851309 5.71306557
6.50378025 7.79206713 6.11761647
6.50683086 9.71690214 10.17630678
0.75561576 7.80340389 7.52006044
0.76204939 9.78062615 8.80629765
6.50363519 13.60334100 10.28951714
0.75932800 13.73195884 8.91524246
6.51399218 11.75181039 6.08744760
6.47513804 5.78755766 10.21628533
0.75906262 11.77488611 7.50755250
0.72806071 5.81024234 8.83059609
2.66927253 7.77764689 0.68245532
2.67494468 9.74728776 4.81234805
4.58541957 7.77904186 2.09109516
4.59225237 9.70499933 3.44527809
2.71535573 13.69754712 4.71743078
4.64359139 13.63766535 3.34441116
2.68774458 11.60712333 0.72233448
2.64311109 5.80163649 4.79057090
4.60209586 11.62210530 2.11116165
4.55900555 5.79201077 3.40163374
2.66946181 7.78614282 6.11627536
2.67857683 9.71874741 10.18182327
4.58635386 7.79705234 7.51555777
4.59232234 9.77178883 8.80260464
2.67032528 13.59307477 10.30502666
4.57389228 13.68547513 8.91350438
2.68015612 11.74128812 6.09735220
2.64312381 5.78702910 10.21742627
4.59957577 11.75918285 7.50495395
4.55885038 5.80640415 8.83048631
4.59956596 16.74088387 8.00944997
2.74460256 15.05942148 5.61545187
0.85730303 14.93008640 2.29197038
2.55844517 4.50420769 5.86490121
0.64054627 4.48113628 2.34002030
2.77715825 14.90994828 0.50335258
0.98590418 15.16808633 8.17957447
2.55710850 4.48221365 0.44570854
0.64287118 4.52408343 7.74297041
6.53224576 15.04802875 5.69901863
4.70608412 14.93639491 2.28763754
6.38900587 4.51180479 5.86814340
4.47448593 4.48454949 2.33910553
6.60520023 14.92620542 0.48167199
4.54972723 15.08132763 8.05584471
6.38986605 4.48326368 0.44510632
4.47336191 4.51822371 7.74517883
0.09311632 15.03292572 1.63875681
7.15005415 4.42588869 6.51966419
1.40001381 4.38997259 1.68909979
2.00931432 15.03373565 1.14949213
0.27311189 15.78777818 7.91529628
7.14867725 4.39261412 1.09713808
1.40534641 4.43273259 7.09398305
7.23329787 15.73953176 5.65797891
3.93463908 15.04038403 1.64057184
3.31861902 4.41756498 6.51701285
5.23326050 4.39329792 1.68721508
5.84341935 15.03976506 1.13563442
3.31655244 4.39191435 1.09683778
5.23531505 4.43030153 7.09491895
3.36892697 18.82607324 7.06183887
3.55115265 17.32598190 6.87187622
6.15668343 17.09159552 7.81506832
2.77000819 17.17296100 4.21008575
4.25517192 17.22851123 9.49540260
0.98844089 16.93001841 6.01602832
3.22001899 19.81628841 7.29897253
4.52704138 18.91842244 5.51054763
--------------------------------------------------------------------------------------------------------
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 810205. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9190. 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) : 0.2090052E+04 (-0.1161139E+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 = 22716.11628245
-Hartree energ DENC = -36895.53347234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66735429
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00183956
eigenvalues EBANDS = -540.28764509
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2090.05171175 eV
energy without entropy = 2090.04987219 energy(sigma->0) = 2090.05109856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2230219E+04 (-0.2138210E+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 = 22716.11628245
-Hartree energ DENC = -36895.53347234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66735429
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01312603
eigenvalues EBANDS = -2770.49149972
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.16710846 eV
energy without entropy = -140.15398243 energy(sigma->0) = -140.16273312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3259513E+03 (-0.3225168E+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 = 22716.11628245
-Hartree energ DENC = -36895.53347234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66735429
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02747791
eigenvalues EBANDS = -3096.42840468
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.11836531 eV
energy without entropy = -466.09088739 energy(sigma->0) = -466.10920600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1243009E+02 (-0.1237966E+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 = 22716.11628245
-Hartree energ DENC = -36895.53347234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66735429
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03024200
eigenvalues EBANDS = -3108.85572887
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.54845358 eV
energy without entropy = -478.51821158 energy(sigma->0) = -478.53837291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4331650E+00 (-0.4329500E+00)
number of electron 326.0000062 magnetization
augmentation part 12.2524358 magnetization
Broyden mixing:
rms(total) = 0.43120E+01 rms(broyden)= 0.43088E+01
rms(prec ) = 0.45066E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.11628245
-Hartree energ DENC = -36895.53347234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66735429
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03025089
eigenvalues EBANDS = -3109.28888499
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.98161860 eV
energy without entropy = -478.95136771 energy(sigma->0) = -478.97153497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.3173634E+02 (-0.1461571E+02)
number of electron 326.0000037 magnetization
augmentation part 8.4815536 magnetization
Broyden mixing:
rms(total) = 0.37637E+01 rms(broyden)= 0.37606E+01
rms(prec ) = 0.40297E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6015
0.6015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.11628245
-Hartree energ DENC = -37292.18609522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.34521980
PAW double counting = 19967.42850899 -19298.66713461
entropy T*S EENTRO = -0.00977003
eigenvalues EBANDS = -2701.15416909
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.24528351 eV
energy without entropy = -447.23551348 energy(sigma->0) = -447.24202683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.6909190E+01 (-0.2849745E+02)
number of electron 326.0000074 magnetization
augmentation part 9.4183134 magnetization
Broyden mixing:
rms(total) = 0.20625E+01 rms(broyden)= 0.20589E+01
rms(prec ) = 0.21742E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7851
1.1592 0.4109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.11628245
-Hartree energ DENC = -37324.28814952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.36291090
PAW double counting = 24156.86636016 -23486.82621237
entropy T*S EENTRO = -0.03247318
eigenvalues EBANDS = -2677.23506643
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.15447377 eV
energy without entropy = -454.12200059 energy(sigma->0) = -454.14364938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.5963355E+01 (-0.8407509E+00)
number of electron 326.0000075 magnetization
augmentation part 9.4939164 magnetization
Broyden mixing:
rms(total) = 0.12591E+01 rms(broyden)= 0.12587E+01
rms(prec ) = 0.13636E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1678
0.4670 0.9582 2.0783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.11628245
-Hartree energ DENC = -37365.08691264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.61688752
PAW double counting = 29342.47536097 -28673.02268638
entropy T*S EENTRO = -0.00668717
eigenvalues EBANDS = -2634.16523801
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.19111906 eV
energy without entropy = -448.18443189 energy(sigma->0) = -448.18889000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2342487E+01 (-0.1811184E+01)
number of electron 326.0000071 magnetization
augmentation part 8.9193836 magnetization
Broyden mixing:
rms(total) = 0.10483E+01 rms(broyden)= 0.10424E+01
rms(prec ) = 0.11120E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9444
2.0594 0.9895 0.4393 0.2896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.11628245
-Hartree energ DENC = -37392.94465401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.74864943
PAW double counting = 35300.06849384 -34631.68798956
entropy T*S EENTRO = 0.02669262
eigenvalues EBANDS = -2609.05798139
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.84863242 eV
energy without entropy = -445.87532504 energy(sigma->0) = -445.85752996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.8624257E+00 (-0.3243665E+00)
number of electron 326.0000067 magnetization
augmentation part 8.8903157 magnetization
Broyden mixing:
rms(total) = 0.10145E+01 rms(broyden)= 0.10142E+01
rms(prec ) = 0.10799E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8969
1.9458 0.9800 0.4642 0.5473 0.5473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.11628245
-Hartree energ DENC = -37393.47979187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.75254388
PAW double counting = 35371.29668901 -34702.70801775
entropy T*S EENTRO = 0.01464512
eigenvalues EBANDS = -2607.86043181
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.98620675 eV
energy without entropy = -445.00085187 energy(sigma->0) = -444.99108846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.8420652E+00 (-0.3898240E+00)
number of electron 326.0000070 magnetization
augmentation part 9.2568492 magnetization
Broyden mixing:
rms(total) = 0.30240E+00 rms(broyden)= 0.29301E+00
rms(prec ) = 0.33871E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9346
1.9565 0.9553 0.9553 0.4567 0.6417 0.6417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.11628245
-Hartree energ DENC = -37391.57993782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.13459169
PAW double counting = 34667.38577937 -33998.38841249
entropy T*S EENTRO = -0.05580583
eigenvalues EBANDS = -2608.63851307
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14414150 eV
energy without entropy = -444.08833567 energy(sigma->0) = -444.12553956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.1872443E-01 (-0.1315704E+00)
number of electron 326.0000060 magnetization
augmentation part 9.0254292 magnetization
Broyden mixing:
rms(total) = 0.52338E+00 rms(broyden)= 0.51950E+00
rms(prec ) = 0.55240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8256
1.9736 0.6693 0.6693 0.8913 0.8913 0.4737 0.2110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.11628245
-Hartree energ DENC = -37393.93470229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.73337546
PAW double counting = 34905.71057207 -34236.53514870
entropy T*S EENTRO = -0.08334179
eigenvalues EBANDS = -2607.01432848
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12541707 eV
energy without entropy = -444.04207528 energy(sigma->0) = -444.09763647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.4807294E-01 (-0.1079473E+00)
number of electron 326.0000070 magnetization
augmentation part 9.1173714 magnetization
Broyden mixing:
rms(total) = 0.40956E+00 rms(broyden)= 0.40356E+00
rms(prec ) = 0.42397E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8692
2.0008 1.2390 1.2390 0.7017 0.4719 0.5261 0.5261 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.11628245
-Hartree energ DENC = -37394.87743234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.71965270
PAW double counting = 34990.88039666 -34321.67548489
entropy T*S EENTRO = -0.01253233
eigenvalues EBANDS = -2606.11010059
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07734413 eV
energy without entropy = -444.06481180 energy(sigma->0) = -444.07316668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3187306E-01 (-0.1417021E+00)
number of electron 326.0000067 magnetization
augmentation part 9.3282213 magnetization
Broyden mixing:
rms(total) = 0.43438E+00 rms(broyden)= 0.42990E+00
rms(prec ) = 0.48878E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8424
2.1297 1.1043 1.1043 0.7999 0.7999 0.4524 0.4844 0.4844 0.2222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.11628245
-Hartree energ DENC = -37394.38781052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93980113
PAW double counting = 34817.33409635 -34147.92760321
entropy T*S EENTRO = -0.05823316
eigenvalues EBANDS = -2607.00762443
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10921719 eV
energy without entropy = -444.05098403 energy(sigma->0) = -444.08980614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.4004706E-01 (-0.1853614E+00)
number of electron 326.0000063 magnetization
augmentation part 9.0276857 magnetization
Broyden mixing:
rms(total) = 0.36569E+00 rms(broyden)= 0.36387E+00
rms(prec ) = 0.39813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8799
1.8275 1.8275 1.1624 1.1624 0.6627 0.6627 0.5543 0.4537 0.2426 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.11628245
-Hartree energ DENC = -37392.42287258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14162049
PAW double counting = 34964.18933707 -34294.82681883
entropy T*S EENTRO = -0.09232316
eigenvalues EBANDS = -2609.05626977
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.06917013 eV
energy without entropy = -443.97684696 energy(sigma->0) = -444.03839574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.2973625E-01 (-0.7960347E-01)
number of electron 326.0000069 magnetization
augmentation part 9.2629588 magnetization
Broyden mixing:
rms(total) = 0.23382E+00 rms(broyden)= 0.23217E+00
rms(prec ) = 0.25964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9125
2.3387 1.9213 1.1478 0.9321 0.9321 0.6190 0.6190 0.5443 0.4900 0.2467
0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.11628245
-Hartree energ DENC = -37390.75089775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01489482
PAW double counting = 34777.48757271 -34107.99928285
entropy T*S EENTRO = -0.07488502
eigenvalues EBANDS = -2610.71499245
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.03943388 eV
energy without entropy = -443.96454886 energy(sigma->0) = -444.01447221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.8026479E-02 (-0.1947487E-01)
number of electron 326.0000065 magnetization
augmentation part 9.1401785 magnetization
Broyden mixing:
rms(total) = 0.18153E+00 rms(broyden)= 0.18079E+00
rms(prec ) = 0.19176E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9597
2.5077 1.7233 1.7233 0.9646 0.9646 0.6589 0.6589 0.6831 0.6831 0.4656
0.2418 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.11628245
-Hartree energ DENC = -37390.85675620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22719735
PAW double counting = 34845.99758890 -34176.49643961
entropy T*S EENTRO = -0.08606635
eigenvalues EBANDS = -2610.81508814
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.03140740 eV
energy without entropy = -443.94534105 energy(sigma->0) = -444.00271862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.8479688E-02 (-0.4892682E-02)
number of electron 326.0000067 magnetization
augmentation part 9.1624906 magnetization
Broyden mixing:
rms(total) = 0.57449E-01 rms(broyden)= 0.54468E-01
rms(prec ) = 0.60238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9625
2.4821 1.7014 1.7014 1.1541 0.8887 0.8887 0.8649 0.6137 0.6137 0.6533
0.4666 0.2423 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.11628245
-Hartree energ DENC = -37392.45188840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32072598
PAW double counting = 34929.72849227 -34260.26082384
entropy T*S EENTRO = -0.07416483
eigenvalues EBANDS = -2609.28342555
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.02292771 eV
energy without entropy = -443.94876289 energy(sigma->0) = -443.99820611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1886888E-01 (-0.6546806E-03)
number of electron 326.0000067 magnetization
augmentation part 9.1574791 magnetization
Broyden mixing:
rms(total) = 0.59043E-01 rms(broyden)= 0.58842E-01
rms(prec ) = 0.67204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9901
2.6156 1.8060 1.8060 0.9388 0.9388 1.0751 1.0751 0.6265 0.6265 0.7015
0.7015 0.4657 0.2422 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.11628245
-Hartree energ DENC = -37391.70209530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30576724
PAW double counting = 34925.32970114 -34255.85492025
entropy T*S EENTRO = -0.07195416
eigenvalues EBANDS = -2610.04645192
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04179659 eV
energy without entropy = -443.96984243 energy(sigma->0) = -444.01781187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2032690E-02 (-0.1096867E-02)
number of electron 326.0000068 magnetization
augmentation part 9.1837289 magnetization
Broyden mixing:
rms(total) = 0.79024E-02 rms(broyden)= 0.71132E-02
rms(prec ) = 0.10259E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0334
2.7241 2.1910 2.1910 0.9188 0.9188 1.0159 1.0159 0.6273 0.6273 0.8517
0.7349 0.7349 0.4658 0.2422 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.11628245
-Hartree energ DENC = -37391.56255769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31655589
PAW double counting = 34913.43508558 -34243.95408816
entropy T*S EENTRO = -0.07479500
eigenvalues EBANDS = -2610.20218656
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04382928 eV
energy without entropy = -443.96903428 energy(sigma->0) = -444.01889761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.3709014E-02 (-0.1745567E-03)
number of electron 326.0000068 magnetization
augmentation part 9.1836223 magnetization
Broyden mixing:
rms(total) = 0.36954E-01 rms(broyden)= 0.36678E-01
rms(prec ) = 0.38767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0755
3.0209 2.3281 2.3281 1.1752 1.1752 0.9008 0.9008 0.9335 0.9335 0.6200
0.6200 0.6605 0.6605 0.4660 0.2422 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.11628245
-Hartree energ DENC = -37391.50544070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33388007
PAW double counting = 34922.56639434 -34253.08900616
entropy T*S EENTRO = -0.07022839
eigenvalues EBANDS = -2610.28129410
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04753829 eV
energy without entropy = -443.97730990 energy(sigma->0) = -444.02412883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1222933E-02 (-0.2310614E-03)
number of electron 326.0000068 magnetization
augmentation part 9.1849066 magnetization
Broyden mixing:
rms(total) = 0.11728E-01 rms(broyden)= 0.10928E-01
rms(prec ) = 0.12889E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0879
3.3671 2.2112 2.2112 1.4037 1.2953 1.2953 0.8803 0.8803 0.6221 0.6221
0.8216 0.6508 0.6508 0.6318 0.4660 0.2422 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.11628245
-Hartree energ DENC = -37391.12295167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34346741
PAW double counting = 34917.22771203 -34247.75298716
entropy T*S EENTRO = -0.07609678
eigenvalues EBANDS = -2610.66606172
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04876123 eV
energy without entropy = -443.97266445 energy(sigma->0) = -444.02339563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2355173E-02 (-0.5502623E-04)
number of electron 326.0000068 magnetization
augmentation part 9.1896114 magnetization
Broyden mixing:
rms(total) = 0.13076E-01 rms(broyden)= 0.13055E-01
rms(prec ) = 0.15190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1219
3.5861 2.7455 1.8202 1.6239 1.6239 1.0148 1.0148 0.8585 0.8585 0.6219
0.6219 0.7665 0.7665 0.6605 0.6605 0.4660 0.2422 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.11628245
-Hartree energ DENC = -37390.60580083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32512698
PAW double counting = 34905.52665207 -34236.04744769
entropy T*S EENTRO = -0.07548556
eigenvalues EBANDS = -2611.17231804
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05111640 eV
energy without entropy = -443.97563084 energy(sigma->0) = -444.02595455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1107166E-02 (-0.5577942E-04)
number of electron 326.0000068 magnetization
augmentation part 9.1951323 magnetization
Broyden mixing:
rms(total) = 0.26968E-01 rms(broyden)= 0.26926E-01
rms(prec ) = 0.30301E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1544
4.3321 2.5529 2.0036 1.6205 1.6205 1.0548 1.0548 0.8812 0.8812 0.9583
0.6228 0.6228 0.7806 0.6616 0.6616 0.6732 0.4660 0.2422 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.11628245
-Hartree energ DENC = -37390.30836444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31673024
PAW double counting = 34896.88786435 -34227.40907597
entropy T*S EENTRO = -0.07664568
eigenvalues EBANDS = -2611.46088872
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05222357 eV
energy without entropy = -443.97557789 energy(sigma->0) = -444.02667501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.5062884E-05 (-0.1079210E-03)
number of electron 326.0000068 magnetization
augmentation part 9.1865035 magnetization
Broyden mixing:
rms(total) = 0.55945E-02 rms(broyden)= 0.54159E-02
rms(prec ) = 0.59692E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2043
4.8179 2.5781 2.0510 2.0510 1.5058 1.5058 0.8684 0.8684 0.9372 0.9372
0.8860 0.8860 0.6225 0.6225 0.6645 0.6645 0.6693 0.4660 0.2422 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.11628245
-Hartree energ DENC = -37390.14795437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32245186
PAW double counting = 34904.48397439 -34235.00759754
entropy T*S EENTRO = -0.07530228
eigenvalues EBANDS = -2611.62594722
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05221850 eV
energy without entropy = -443.97691623 energy(sigma->0) = -444.02711775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.5931176E-03 (-0.1667352E-04)
number of electron 326.0000068 magnetization
augmentation part 9.1847531 magnetization
Broyden mixing:
rms(total) = 0.31426E-02 rms(broyden)= 0.30924E-02
rms(prec ) = 0.33476E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2411
5.0899 2.6203 2.2262 2.1290 2.1290 1.2704 1.2704 0.8833 0.8833 0.9475
0.9475 0.6225 0.6225 0.2422 0.2422 0.4660 0.7913 0.6662 0.6662 0.6737
0.6737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.11628245
-Hartree energ DENC = -37389.94646922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31789874
PAW double counting = 34906.38121503 -34236.90399256
entropy T*S EENTRO = -0.07509048
eigenvalues EBANDS = -2611.82452979
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05281162 eV
energy without entropy = -443.97772114 energy(sigma->0) = -444.02778146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.2213301E-03 (-0.3652030E-05)
number of electron 326.0000068 magnetization
augmentation part 9.1845275 magnetization
Broyden mixing:
rms(total) = 0.52383E-02 rms(broyden)= 0.51786E-02
rms(prec ) = 0.55352E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2933
6.4171 2.8717 2.2128 1.8463 1.6700 1.6700 1.2262 1.0294 1.0294 0.8843
0.8843 0.6225 0.6225 0.2422 0.2422 0.8236 0.8236 0.8695 0.4660 0.6648
0.6648 0.6687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.11628245
-Hartree energ DENC = -37389.92751538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31835458
PAW double counting = 34908.48138942 -34239.00403672
entropy T*S EENTRO = -0.07436359
eigenvalues EBANDS = -2611.84501792
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05303295 eV
energy without entropy = -443.97866937 energy(sigma->0) = -444.02824509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.8203095E-04 (-0.6479026E-05)
number of electron 326.0000068 magnetization
augmentation part 9.1845908 magnetization
Broyden mixing:
rms(total) = 0.10119E-02 rms(broyden)= 0.88244E-03
rms(prec ) = 0.94570E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2861
6.5321 3.0170 2.2253 2.2253 1.6629 1.6629 1.0692 1.0692 0.8804 0.8804
0.8916 0.8916 0.9964 0.6225 0.6225 0.2422 0.2422 0.4660 0.6750 0.6750
0.7142 0.7142 0.6012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.11628245
-Hartree energ DENC = -37389.88642586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31851669
PAW double counting = 34908.20303783 -34238.72536540
entropy T*S EENTRO = -0.07508175
eigenvalues EBANDS = -2611.88595314
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05311498 eV
energy without entropy = -443.97803323 energy(sigma->0) = -444.02808773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.4436720E-04 (-0.1017471E-05)
number of electron 326.0000068 magnetization
augmentation part 9.1845740 magnetization
Broyden mixing:
rms(total) = 0.11610E-02 rms(broyden)= 0.11506E-02
rms(prec ) = 0.12234E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3110
6.7451 3.1589 2.3571 1.8289 1.8289 1.6960 1.2061 1.2061 1.3182 0.8808
0.8808 0.9705 0.9705 0.6225 0.6225 0.2422 0.2422 0.4660 0.7862 0.7862
0.6609 0.6609 0.7073 0.6190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.11628245
-Hartree energ DENC = -37389.85919021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31749855
PAW double counting = 34907.69708162 -34238.21916433
entropy T*S EENTRO = -0.07513164
eigenvalues EBANDS = -2611.91241000
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05315935 eV
energy without entropy = -443.97802771 energy(sigma->0) = -444.02811547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.3183544E-04 (-0.5921088E-06)
number of electron 326.0000068 magnetization
augmentation part 9.1843678 magnetization
Broyden mixing:
rms(total) = 0.87931E-03 rms(broyden)= 0.87034E-03
rms(prec ) = 0.99909E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3156
6.9743 3.2212 2.4883 2.0117 2.0117 1.4208 1.4208 1.1031 1.1031 1.0346
1.0346 0.8837 0.8837 0.7893 0.7893 0.6225 0.6225 0.2422 0.2422 0.7685
0.7685 0.4660 0.6671 0.6671 0.6540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.11628245
-Hartree energ DENC = -37389.86756017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31879665
PAW double counting = 34908.70570945 -34239.22836779
entropy T*S EENTRO = -0.07497572
eigenvalues EBANDS = -2611.90495025
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05319119 eV
energy without entropy = -443.97821546 energy(sigma->0) = -444.02819928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.2054334E-04 (-0.1794083E-06)
number of electron 326.0000068 magnetization
augmentation part 9.1842688 magnetization
Broyden mixing:
rms(total) = 0.10996E-02 rms(broyden)= 0.10980E-02
rms(prec ) = 0.12356E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3446
7.2703 3.3329 2.4937 1.9175 1.9175 1.8411 1.3891 1.3891 1.1013 1.1013
0.8813 0.8813 1.1085 0.9123 0.9123 0.6225 0.6225 0.2422 0.2422 0.4660
0.8067 0.8067 0.6637 0.6637 0.7340 0.6394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.11628245
-Hartree energ DENC = -37389.86702074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31935801
PAW double counting = 34909.08243499 -34239.60512528
entropy T*S EENTRO = -0.07494298
eigenvalues EBANDS = -2611.90607239
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05321173 eV
energy without entropy = -443.97826874 energy(sigma->0) = -444.02823073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.1597748E-04 (-0.3513807E-06)
number of electron 326.0000068 magnetization
augmentation part 9.1846596 magnetization
Broyden mixing:
rms(total) = 0.23170E-03 rms(broyden)= 0.22272E-03
rms(prec ) = 0.23955E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3494
7.3645 3.4236 2.3772 2.2584 1.9615 1.9615 1.3118 1.3118 1.1188 1.1188
1.0503 1.0503 0.8841 0.8841 0.8944 0.8944 0.2422 0.2422 0.6225 0.6225
0.8863 0.4660 0.7523 0.7523 0.6661 0.6661 0.6488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.11628245
-Hartree energ DENC = -37389.85875704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31918078
PAW double counting = 34908.58925853 -34239.11173256
entropy T*S EENTRO = -0.07499836
eigenvalues EBANDS = -2611.91433571
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05322771 eV
energy without entropy = -443.97822935 energy(sigma->0) = -444.02822825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7339346E-05 (-0.1176365E-06)
number of electron 326.0000068 magnetization
augmentation part 9.1846596 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.11628245
-Hartree energ DENC = -37389.84826854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31899775
PAW double counting = 34908.31207842 -34238.83450822
entropy T*S EENTRO = -0.07501224
eigenvalues EBANDS = -2611.92467888
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05323505 eV
energy without entropy = -443.97822281 energy(sigma->0) = -444.02823097
--------------------------------------------------------------------------------------------------------
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 -89.9289 2 -89.9590 3 -89.9292 4 -89.9313 5 -90.0789
6 -90.0972 7 -89.8154 8 -90.2717 9 -89.8113 10 -90.2639
11 -90.2969 12 -89.9062 13 -89.9339 14 -89.9157 15 -89.9866
16 -90.0894 17 -90.0754 18 -89.9112 19 -90.2596 20 -89.9229
21 -90.2706 22 -89.9281 23 -89.9743 24 -89.9294 25 -89.9272
26 -90.1541 27 -90.0799 28 -89.7798 29 -90.2751 30 -89.8038
31 -90.2649 32 -89.9116 33 -89.9356 34 -89.9118 35 -89.9792
36 -90.0247 37 -90.1415 38 -89.9342 39 -90.2598 40 -89.9414
41 -90.2701 42 -90.2583 43 -76.5770 44 -76.8556 45 -77.0403
46 -77.0417 47 -76.7659 48 -76.6660 49 -77.0411 50 -77.0434
51 -76.5585 52 -76.8067 53 -77.0349 54 -77.0400 55 -76.8363
56 -76.5186 57 -77.0409 58 -77.0374 59 -40.0495 60 -40.3405
61 -40.3715 62 -39.9616 63 -40.4457 64 -40.3674 65 -40.3460
66 -40.2961 67 -39.9518 68 -40.3481 69 -40.3676 70 -40.0053
71 -40.3704 72 -40.3400 73 -37.0471 74 -68.1867 75 -80.6296
76 -80.2425 77 -80.3060 78 -80.9832 79 -77.7555 80 -77.7275
E-fermi : -0.9841 XC(G=0): -5.5458 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1937 2.00000
2 -24.9260 2.00000
3 -24.3717 2.00000
4 -24.3306 2.00000
5 -21.7923 2.00000
6 -21.7809 2.00000
7 -21.7370 2.00000
8 -21.6322 2.00000
9 -21.2483 2.00000
10 -21.2482 2.00000
11 -21.2459 2.00000
12 -21.2446 2.00000
13 -21.0604 2.00000
14 -21.0288 2.00000
15 -20.9722 2.00000
16 -20.8132 2.00000
17 -20.8088 2.00000
18 -20.7485 2.00000
19 -20.6614 2.00000
20 -20.5149 2.00000
21 -20.4594 2.00000
22 -20.4100 2.00000
23 -15.4975 2.00000
24 -12.4397 2.00000
25 -11.7491 2.00000
26 -11.4394 2.00000
27 -11.3638 2.00000
28 -11.0019 2.00000
29 -10.9861 2.00000
30 -10.8064 2.00000
31 -10.6736 2.00000
32 -10.5008 2.00000
33 -10.4774 2.00000
34 -10.3713 2.00000
35 -10.3678 2.00000
36 -10.2615 2.00000
37 -10.2298 2.00000
38 -10.1421 2.00000
39 -10.1163 2.00000
40 -10.1042 2.00000
41 -9.7741 2.00000
42 -9.7242 2.00000
43 -9.7035 2.00000
44 -9.6900 2.00000
45 -9.5575 2.00000
46 -9.3944 2.00000
47 -9.3434 2.00000
48 -9.2307 2.00000
49 -9.1503 2.00000
50 -8.9280 2.00000
51 -8.9090 2.00000
52 -8.7633 2.00000
53 -8.7332 2.00000
54 -8.5306 2.00000
55 -8.3690 2.00000
56 -8.1778 2.00000
57 -8.0705 2.00000
58 -7.9623 2.00000
59 -7.8719 2.00000
60 -7.8567 2.00000
61 -7.7440 2.00000
62 -7.7081 2.00000
63 -7.6302 2.00000
64 -7.5175 2.00000
65 -7.1989 2.00000
66 -7.1080 2.00000
67 -7.0509 2.00000
68 -7.0025 2.00000
69 -6.9461 2.00000
70 -6.9300 2.00000
71 -6.8848 2.00000
72 -6.8257 2.00000
73 -6.7790 2.00000
74 -6.7086 2.00000
75 -6.6355 2.00000
76 -6.5908 2.00000
77 -6.4567 2.00000
78 -6.3513 2.00000
79 -6.3020 2.00000
80 -6.1119 2.00000
81 -5.9873 2.00000
82 -5.8999 2.00000
83 -5.8207 2.00000
84 -5.7837 2.00000
85 -5.7554 2.00000
86 -5.7218 2.00000
87 -5.6545 2.00000
88 -5.6138 2.00000
89 -5.5726 2.00000
90 -5.4553 2.00000
91 -5.3961 2.00000
92 -5.3091 2.00000
93 -5.1989 2.00000
94 -5.1278 2.00000
95 -5.1009 2.00000
96 -5.0671 2.00000
97 -5.0655 2.00000
98 -4.9987 2.00000
99 -4.9152 2.00000
100 -4.8514 2.00000
101 -4.8062 2.00000
102 -4.7875 2.00000
103 -4.7646 2.00000
104 -4.7355 2.00000
105 -4.7053 2.00000
106 -4.6818 2.00000
107 -4.6377 2.00000
108 -4.6106 2.00000
109 -4.5730 2.00000
110 -4.5420 2.00000
111 -4.5058 2.00000
112 -4.4757 2.00000
113 -4.4428 2.00000
114 -4.4367 2.00000
115 -4.3733 2.00000
116 -4.2784 2.00000
117 -4.2313 2.00000
118 -4.1889 2.00000
119 -4.1849 2.00000
120 -4.1049 2.00000
121 -4.0709 2.00000
122 -4.0659 2.00000
123 -3.8232 2.00000
124 -3.8065 2.00000
125 -3.7808 2.00000
126 -3.7681 2.00000
127 -3.6495 2.00000
128 -3.5977 2.00000
129 -3.5633 2.00000
130 -3.5538 2.00000
131 -3.5364 2.00000
132 -3.5134 2.00000
133 -3.2769 2.00000
134 -3.2303 2.00000
135 -2.9695 2.00000
136 -2.7118 2.00000
137 -2.6973 2.00000
138 -2.6264 2.00000
139 -2.5352 2.00000
140 -2.4133 2.00000
141 -2.3975 2.00000
142 -2.3902 2.00000
143 -2.3854 2.00000
144 -2.3691 2.00000
145 -2.3214 2.00000
146 -2.3104 2.00000
147 -2.2948 2.00000
148 -2.2481 2.00000
149 -2.2109 2.00000
150 -2.1700 2.00000
151 -2.0420 2.00000
152 -2.0271 2.00000
153 -1.9925 2.00000
154 -1.9593 2.00000
155 -1.8740 2.00000
156 -1.8137 2.00000
157 -1.7100 2.00000
158 -1.5238 2.00091
159 -1.4381 2.00608
160 -1.2504 2.06791
161 -1.0841 1.74007
162 -1.0459 1.49623
163 -0.9821 0.98308
164 -0.7237 -0.06927
165 0.2279 -0.00000
166 0.5524 -0.00000
167 0.5586 -0.00000
168 0.6214 -0.00000
169 0.6281 -0.00000
170 0.6297 -0.00000
171 0.8115 -0.00000
172 0.8347 -0.00000
173 0.8825 -0.00000
174 0.9175 -0.00000
175 0.9796 -0.00000
176 1.1202 -0.00000
177 1.1384 -0.00000
178 1.2891 -0.00000
179 1.4881 -0.00000
180 1.5171 -0.00000
181 1.6283 -0.00000
182 1.6345 -0.00000
183 1.9911 -0.00000
184 1.9974 -0.00000
185 2.0574 -0.00000
186 2.1375 -0.00000
187 2.1775 -0.00000
188 2.1983 -0.00000
189 2.3213 -0.00000
190 2.3618 -0.00000
191 2.3816 -0.00000
192 2.4028 -0.00000
193 2.4416 -0.00000
194 2.4738 -0.00000
195 2.5047 -0.00000
196 2.7242 -0.00000
197 2.7291 -0.00000
198 2.7881 -0.00000
199 2.9127 -0.00000
200 3.0651 -0.00000
201 3.0897 -0.00000
202 3.0972 -0.00000
203 3.1127 -0.00000
204 3.1207 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1926 2.00000
2 -24.9259 2.00000
3 -24.3709 2.00000
4 -24.3302 2.00000
5 -21.7916 2.00000
6 -21.6241 2.00000
7 -21.6214 2.00000
8 -21.5903 2.00000
9 -21.5880 2.00000
10 -21.4795 2.00000
11 -21.4370 2.00000
12 -20.9704 2.00000
13 -20.9299 2.00000
14 -20.9271 2.00000
15 -20.8908 2.00000
16 -20.8873 2.00000
17 -20.8162 2.00000
18 -20.6744 2.00000
19 -20.6546 2.00000
20 -20.6217 2.00000
21 -20.4854 2.00000
22 -20.4093 2.00000
23 -15.4967 2.00000
24 -11.9118 2.00000
25 -11.9041 2.00000
26 -11.2669 2.00000
27 -11.2639 2.00000
28 -11.0431 2.00000
29 -11.0176 2.00000
30 -10.9024 2.00000
31 -10.8948 2.00000
32 -10.7851 2.00000
33 -10.6938 2.00000
34 -10.6007 2.00000
35 -10.5837 2.00000
36 -10.4123 2.00000
37 -10.3670 2.00000
38 -10.3600 2.00000
39 -10.3208 2.00000
40 -9.7864 2.00000
41 -9.7610 2.00000
42 -9.7373 2.00000
43 -9.6357 2.00000
44 -9.6270 2.00000
45 -9.4806 2.00000
46 -9.4641 2.00000
47 -9.4615 2.00000
48 -9.4224 2.00000
49 -9.3611 2.00000
50 -8.7447 2.00000
51 -8.7391 2.00000
52 -8.6810 2.00000
53 -8.5362 2.00000
54 -8.5245 2.00000
55 -8.4391 2.00000
56 -8.3269 2.00000
57 -8.1108 2.00000
58 -7.8821 2.00000
59 -7.7963 2.00000
60 -7.6177 2.00000
61 -7.6096 2.00000
62 -7.5326 2.00000
63 -7.5115 2.00000
64 -7.3863 2.00000
65 -7.2703 2.00000
66 -7.0065 2.00000
67 -6.9505 2.00000
68 -6.8872 2.00000
69 -6.7773 2.00000
70 -6.7333 2.00000
71 -6.7154 2.00000
72 -6.6458 2.00000
73 -6.5658 2.00000
74 -6.4257 2.00000
75 -6.1841 2.00000
76 -6.0893 2.00000
77 -6.0710 2.00000
78 -6.0375 2.00000
79 -5.9890 2.00000
80 -5.9303 2.00000
81 -5.8589 2.00000
82 -5.8411 2.00000
83 -5.7167 2.00000
84 -5.6775 2.00000
85 -5.6401 2.00000
86 -5.5531 2.00000
87 -5.5340 2.00000
88 -5.5113 2.00000
89 -5.4641 2.00000
90 -5.4422 2.00000
91 -5.4265 2.00000
92 -5.3636 2.00000
93 -5.3163 2.00000
94 -5.2526 2.00000
95 -5.2304 2.00000
96 -5.1726 2.00000
97 -5.0750 2.00000
98 -5.0551 2.00000
99 -5.0071 2.00000
100 -4.9932 2.00000
101 -4.9594 2.00000
102 -4.9304 2.00000
103 -4.9098 2.00000
104 -4.7634 2.00000
105 -4.7374 2.00000
106 -4.7245 2.00000
107 -4.7072 2.00000
108 -4.6832 2.00000
109 -4.5947 2.00000
110 -4.5800 2.00000
111 -4.5673 2.00000
112 -4.4813 2.00000
113 -4.4551 2.00000
114 -4.3972 2.00000
115 -4.3748 2.00000
116 -4.2865 2.00000
117 -4.2767 2.00000
118 -4.2334 2.00000
119 -4.2140 2.00000
120 -4.1354 2.00000
121 -4.1039 2.00000
122 -4.0450 2.00000
123 -3.9993 2.00000
124 -3.9605 2.00000
125 -3.9230 2.00000
126 -3.8975 2.00000
127 -3.8750 2.00000
128 -3.7500 2.00000
129 -3.7151 2.00000
130 -3.5171 2.00000
131 -3.4983 2.00000
132 -3.4252 2.00000
133 -3.4108 2.00000
134 -3.3341 2.00000
135 -3.3272 2.00000
136 -3.1652 2.00000
137 -3.1626 2.00000
138 -3.1520 2.00000
139 -3.0966 2.00000
140 -2.9950 2.00000
141 -2.9581 2.00000
142 -2.9175 2.00000
143 -2.7508 2.00000
144 -2.6823 2.00000
145 -2.4141 2.00000
146 -2.4094 2.00000
147 -2.3891 2.00000
148 -2.3010 2.00000
149 -2.2919 2.00000
150 -2.2334 2.00000
151 -2.2257 2.00000
152 -2.1318 2.00000
153 -2.1187 2.00000
154 -2.0493 2.00000
155 -1.9833 2.00000
156 -1.9746 2.00000
157 -1.9581 2.00000
158 -1.9114 2.00000
159 -1.8974 2.00000
160 -1.7666 2.00000
161 -1.7504 2.00000
162 -1.4357 2.00637
163 -1.0807 1.72105
164 -0.9920 1.06709
165 0.2993 -0.00000
166 0.3133 -0.00000
167 0.7691 -0.00000
168 0.7766 -0.00000
169 1.4579 -0.00000
170 1.4881 -0.00000
171 1.5440 -0.00000
172 1.5504 -0.00000
173 1.5611 -0.00000
174 1.5817 -0.00000
175 1.7129 -0.00000
176 1.7184 -0.00000
177 1.9025 -0.00000
178 1.9175 -0.00000
179 2.1196 -0.00000
180 2.1426 -0.00000
181 2.1704 -0.00000
182 2.1823 -0.00000
183 2.2861 -0.00000
184 2.2903 -0.00000
185 2.3069 -0.00000
186 2.3125 -0.00000
187 2.3311 -0.00000
188 2.3428 -0.00000
189 2.5281 -0.00000
190 2.5288 -0.00000
191 2.5554 -0.00000
192 2.5681 -0.00000
193 2.7332 -0.00000
194 2.7553 -0.00000
195 3.2508 -0.00000
196 3.2571 -0.00000
197 3.3409 -0.00000
198 3.3491 -0.00000
199 3.4127 -0.00000
200 3.4343 -0.00000
201 3.4436 -0.00000
202 3.4558 -0.00000
203 3.5556 -0.00000
204 3.5842 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1932 2.00000
2 -24.9254 2.00000
3 -24.3712 2.00000
4 -24.3303 2.00000
5 -21.7919 2.00000
6 -21.7650 2.00000
7 -21.7538 2.00000
8 -21.6319 2.00000
9 -21.2476 2.00000
10 -21.2470 2.00000
11 -21.2470 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 33134.88503-27901.01761 32155.90832 72.13480 -47.30939 -49.29491
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Kinetic 4559.62840 4541.19332 4514.04592 5.32388 4.22517 0.31539
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Total -4.5346546 -18.8429552 -17.7534947 -0.7501756 0.3448127 -0.2859395
in kB -3.4543058 -14.3537567 -13.5238523 -0.5714516 0.2626636 -0.2178165
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
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length of vectors
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0.382E+02 -.310E+03 0.477E+02 -.663E+02 0.311E+03 -.267E+02 0.282E+02 -.128E+01 -.209E+02 -.116E-03 -.773E-03 0.268E-04
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0.259E+02 0.621E+03 0.502E+02 -.495E+02 -.642E+03 -.564E+02 0.236E+02 0.210E+02 0.616E+01 -.673E-04 0.609E-03 0.670E-04
0.262E+02 0.623E+03 -.500E+02 -.500E+02 -.644E+03 0.564E+02 0.238E+02 0.210E+02 -.643E+01 -.708E-04 -.153E-04 -.505E-03
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0.261E+02 0.624E+03 0.507E+02 -.500E+02 -.645E+03 -.570E+02 0.238E+02 0.209E+02 0.637E+01 -.682E-04 -.274E-03 0.405E-04
0.260E+02 0.620E+03 -.505E+02 -.497E+02 -.640E+03 0.564E+02 0.237E+02 0.207E+02 -.593E+01 -.590E-04 0.321E-03 0.398E-03
0.402E+02 -.860E+02 0.312E+02 -.453E+02 0.869E+02 -.357E+02 0.510E+01 -.946E+00 0.449E+01 0.813E-04 -.208E-03 0.868E-04
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0.418E+02 -.854E+02 -.287E+02 -.468E+02 0.865E+02 0.331E+02 0.509E+01 -.109E+01 -.441E+01 0.100E-03 -.206E-03 -.659E-04
0.481E+02 -.115E+03 -.269E+01 -.537E+02 0.120E+03 0.559E+00 0.571E+01 -.533E+01 0.225E+01 0.121E-03 -.253E-03 -.204E-04
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-.355E+02 -.115E+03 0.230E+02 0.408E+02 0.120E+03 -.233E+02 -.548E+01 -.572E+01 0.153E+00 -.175E-04 -.180E-03 0.267E-04
0.371E+02 -.823E+02 0.300E+02 -.422E+02 0.833E+02 -.343E+02 0.510E+01 -.955E+00 0.440E+01 0.327E-04 -.175E-03 0.304E-04
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.527E+01 0.841E+00 -.467E+01 0.211E-04 0.974E-04 0.549E-04
-.415E+02 0.110E+03 0.311E+02 0.468E+02 -.111E+03 -.357E+02 -.529E+01 0.877E+00 0.469E+01 0.110E-04 -.982E-05 -.747E-04
0.348E+02 -.851E+02 -.333E+02 -.400E+02 0.862E+02 0.378E+02 0.507E+01 -.102E+01 -.447E+01 0.155E-03 -.200E-03 -.137E-03
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.356E+02 -.530E+01 0.870E+00 -.469E+01 0.153E-04 -.257E-04 -.181E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.350E+02 -.527E+01 0.847E+00 0.465E+01 0.146E-04 0.863E-04 0.395E-04
0.721E+01 -.638E+02 -.463E+01 -.663E+01 0.603E+02 0.361E+01 -.798E+00 0.488E+01 0.131E+01 -.551E-04 -.180E-03 0.618E-04
0.186E+02 -.486E+03 -.305E+02 -.206E+02 0.498E+03 0.321E+02 0.210E+01 -.105E+02 -.180E+01 -.203E-03 -.146E-02 0.208E-03
-.212E+03 -.753E+03 -.739E+02 0.255E+03 0.767E+03 0.677E+02 -.424E+02 -.133E+02 0.612E+01 0.125E-03 -.108E-02 -.306E-03
-.861E+00 -.754E+03 0.350E+03 0.843E+01 0.771E+03 -.395E+03 -.771E+01 -.168E+02 0.449E+02 -.226E-03 -.170E-02 0.648E-03
0.469E+02 -.780E+03 -.335E+03 -.575E+02 0.796E+03 0.379E+03 0.107E+02 -.159E+02 -.436E+02 0.115E-03 -.123E-02 -.377E-03
0.194E+03 -.742E+03 0.383E+02 -.233E+03 0.754E+03 -.295E+02 0.395E+02 -.117E+02 -.892E+01 -.387E-03 -.101E-02 0.132E-03
0.873E+02 -.859E+03 -.125E+03 -.922E+02 0.898E+03 0.133E+03 0.471E+01 -.401E+02 -.767E+01 -.144E-03 -.125E-03 0.447E-03
-.160E+03 -.812E+03 0.220E+03 0.163E+03 0.816E+03 -.223E+03 -.225E+01 -.483E+01 0.266E+01 0.540E-03 -.601E-03 -.496E-05
-----------------------------------------------------------------------------------------------
-.722E+02 0.502E+02 0.199E+02 0.171E-12 -.216E-11 0.000E+00 0.722E+02 -.502E+02 -.199E+02 -.166E-03 -.144E-01 0.104E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50098 7.77855 0.68190 -0.001403 -0.000956 0.000002
6.50371 9.75394 4.81795 0.008173 -0.005218 0.006466
0.75314 7.77516 2.09154 -0.000025 0.004403 0.003141
0.75443 9.70373 3.44481 0.005005 -0.001004 -0.001178
6.55777 13.71174 4.73301 -0.007220 -0.038999 0.002056
0.79314 13.60983 3.32931 0.049732 0.040168 0.016906
6.50222 11.60668 0.71122 0.041200 0.045036 -0.059212
6.47462 5.80773 4.79200 0.001713 -0.006195 0.005514
0.76069 11.60762 2.08856 0.017533 0.004012 0.030929
0.72650 5.78886 3.40224 0.000577 -0.006777 -0.008096
2.56430 16.68851 5.71307 0.060347 -0.021322 -0.772631
6.50378 7.79207 6.11762 -0.001003 0.005023 -0.002646
6.50683 9.71690 10.17631 -0.006971 -0.027006 -0.000300
0.75562 7.80340 7.52006 0.004021 0.002546 -0.007020
0.76205 9.78063 8.80630 0.000646 0.043011 -0.013259
6.50364 13.60334 10.28952 0.071398 0.064078 -0.034146
0.75933 13.73196 8.91524 0.021454 -0.572784 0.238253
6.51399 11.75181 6.08745 0.004750 -0.003713 0.032095
6.47514 5.78756 10.21629 -0.001562 -0.005084 0.010781
0.75906 11.77489 7.50755 0.009239 0.088058 0.058824
0.72806 5.81024 8.83060 -0.000101 -0.015553 -0.002189
2.66927 7.77765 0.68246 0.002057 0.001151 0.001641
2.67494 9.74729 4.81235 -0.011590 0.044578 0.017583
4.58542 7.77904 2.09110 -0.000441 -0.014143 -0.003681
4.59225 9.70500 3.44528 -0.008344 -0.007090 -0.004837
2.71536 13.69755 4.71743 -0.008213 -0.151388 -0.065366
4.64359 13.63767 3.34441 -0.042350 0.009911 0.009112
2.68774 11.60712 0.72233 -0.028116 -0.001057 -0.029701
2.64311 5.80164 4.79057 0.000442 -0.005457 0.002788
4.60210 11.62211 2.11116 -0.009400 0.003628 -0.003943
4.55901 5.79201 3.40163 0.002276 -0.007365 -0.006238
2.66946 7.78614 6.11628 0.004326 0.021640 -0.005912
2.67858 9.71875 10.18182 0.000206 -0.013967 -0.002517
4.58635 7.79705 7.51556 0.000643 0.007048 0.007040
4.59232 9.77179 8.80260 -0.004765 0.000992 0.002968
2.67033 13.59307 10.30503 0.009258 0.019570 0.051923
4.57389 13.68548 8.91350 -0.027794 0.137213 -0.087150
2.68016 11.74129 6.09735 -0.018586 0.104500 -0.015062
2.64312 5.78703 10.21743 0.004258 -0.009615 0.007095
4.59958 11.75918 7.50495 -0.018540 0.011898 -0.000257
4.55885 5.80640 8.83049 0.000548 -0.006823 -0.006840
4.59957 16.74088 8.00945 0.461529 -0.475424 0.508040
2.74460 15.05942 5.61545 -0.182086 -0.423217 0.152129
0.85730 14.93009 2.29197 -0.033372 -0.008221 -0.010944
2.55845 4.50421 5.86490 0.007573 0.006102 0.002647
0.64055 4.48114 2.34002 0.007998 0.002495 0.000310
2.77716 14.90995 0.50335 -0.038306 -0.026871 0.026210
0.98590 15.16809 8.17957 -0.158720 0.494684 -0.290812
2.55711 4.48221 0.44571 0.008008 0.003210 0.000293
0.64287 4.52408 7.74297 0.007696 -0.000307 -0.001151
6.53225 15.04803 5.69902 0.174026 0.081336 0.029004
4.70608 14.93639 2.28764 0.007613 0.001079 -0.036111
6.38901 4.51180 5.86814 0.006545 0.002744 0.001221
4.47449 4.48455 2.33911 0.007804 0.003181 0.000325
6.60520 14.92621 0.48167 -0.001642 -0.002668 0.004532
4.54973 15.08133 8.05584 0.044010 -0.014484 0.060616
6.38987 4.48326 0.44511 0.007966 0.002537 -0.000453
4.47336 4.51822 7.74518 0.008213 0.000901 -0.000961
0.09312 15.03293 1.63876 0.004117 -0.002332 0.011602
7.15005 4.42589 6.51966 -0.003640 -0.003879 -0.004784
1.40001 4.38997 1.68910 -0.005674 -0.003900 0.004283
2.00931 15.03374 1.14949 0.043308 0.016284 -0.014732
0.27311 15.78778 7.91530 0.050090 -0.091048 0.120486
7.14868 4.39261 1.09714 -0.005278 -0.003789 -0.005880
1.40535 4.43273 7.09398 -0.003709 -0.007094 0.002141
7.23330 15.73953 5.65798 -0.184376 -0.033079 -0.055075
3.93464 15.04038 1.64057 0.001749 0.009749 0.035019
3.31862 4.41756 6.51701 -0.002354 -0.002797 -0.004097
5.23326 4.39330 1.68722 -0.005791 -0.002121 0.006254
5.84342 15.03977 1.13563 -0.035518 0.040130 0.030342
3.31655 4.39191 1.09684 -0.005402 -0.003273 -0.004634
5.23532 4.43030 7.09492 -0.003781 -0.006273 0.003463
3.36893 18.82607 7.06184 -0.211346 1.370069 0.292626
3.55115 17.32598 6.87188 0.091190 0.588990 -0.122459
6.15668 17.09160 7.81507 -0.048795 0.006705 -0.039445
2.77001 17.17296 4.21009 -0.140271 0.122738 0.005285
4.25517 17.22851 9.49540 0.020559 0.007224 -0.133407
0.98844 16.93002 6.01603 0.006377 0.003631 -0.094281
3.22002 19.81629 7.29897 -0.164045 -0.730156 0.172068
4.52704 18.91842 5.51055 0.144359 -0.659802 -0.022607
-----------------------------------------------------------------------------------
total drift: 0.027252 0.015265 -0.005471
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.0532350452 eV
energy without entropy= -443.9782228098 energy(sigma->0) = -444.02823097
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.725 0.925 0.057 1.706
2 0.723 0.927 0.061 1.712
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.706 0.922 0.167 1.794
6 0.711 0.921 0.152 1.784
7 0.726 0.938 0.059 1.723
8 0.707 0.915 0.148 1.770
9 0.726 0.938 0.059 1.724
10 0.706 0.916 0.149 1.771
11 0.629 0.961 0.490 2.080
12 0.725 0.926 0.057 1.708
13 0.723 0.932 0.062 1.717
14 0.725 0.924 0.057 1.707
15 0.724 0.921 0.060 1.705
16 0.712 0.920 0.152 1.784
17 0.706 0.924 0.174 1.804
18 0.726 0.918 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.911 0.054 1.692
21 0.706 0.915 0.149 1.771
22 0.725 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.725 0.925 0.057 1.706
25 0.723 0.934 0.063 1.719
26 0.704 0.916 0.175 1.795
27 0.712 0.919 0.153 1.784
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.149 1.770
30 0.726 0.938 0.059 1.723
31 0.706 0.916 0.149 1.771
32 0.725 0.925 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.707
36 0.712 0.923 0.153 1.788
37 0.704 0.916 0.172 1.792
38 0.726 0.915 0.055 1.695
39 0.706 0.917 0.149 1.772
40 0.726 0.916 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.627 0.954 0.485 2.065
43 1.237 2.977 0.005 4.219
44 1.247 2.935 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.935 0.009 4.192
48 1.244 2.951 0.010 4.205
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.245 2.941 0.010 4.195
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.192
56 1.237 2.964 0.005 4.206
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.143
63 0.145 0.006 0.000 0.151
64 0.139 0.006 0.000 0.145
65 0.138 0.006 0.000 0.145
66 0.144 0.006 0.000 0.150
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 0.138 0.006 0.000 0.145
73 0.120 0.006 0.000 0.127
74 0.993 2.148 0.006 3.147
75 1.472 3.752 0.005 5.230
76 1.475 3.750 0.006 5.231
77 1.474 3.748 0.006 5.228
78 1.472 3.755 0.005 5.231
79 1.475 3.711 0.005 5.192
80 1.495 3.571 0.000 5.067
--------------------------------------------------
tot 61.82 110.39 5.04 177.26
total amount of memory used by VASP MPI-rank0 810205. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9190. 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): 839.528
User time (sec): 837.288
System time (sec): 2.240
Elapsed time (sec): 839.725
Maximum memory used (kb): 1604260.
Average memory used (kb): N/A
Minor page faults: 186585
Major page faults: 0
Voluntary context switches: 9407