iterations/neb0_image08_iter16_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 11:36:54
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.099 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.384 0.318- 9 2.34 3 2.35 2 2.35 23 2.36
5 0.860 0.543 0.438- 51 1.64 6 2.36 27 2.37 18 2.39
6 0.103 0.538 0.305- 44 1.68 9 2.35 26 2.36 5 2.36
7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.344 0.660 0.519- 76 1.61 43 1.72 78 1.72 74 1.73 80 1.82
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.309 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.38
16 0.852 0.537 0.950- 55 1.67 7 2.35 17 2.38 37 2.39
17 0.103 0.542 0.822- 48 1.63 16 2.38 36 2.39 20 2.39
18 0.851 0.464 0.560- 2 2.36 20 2.38 40 2.38 5 2.39
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.690- 18 2.38 38 2.38 15 2.38 17 2.39
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.599 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 23 2.35 2 2.35 24 2.36
26 0.350 0.540 0.434- 43 1.64 6 2.36 27 2.37 38 2.38
27 0.607 0.542 0.313- 52 1.68 26 2.37 5 2.37 30 2.38
28 0.354 0.459 0.069- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.461 0.200- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.353 0.537 0.953- 47 1.67 28 2.35 37 2.38 17 2.39
37 0.601 0.541 0.820- 56 1.63 36 2.38 40 2.39 16 2.39
38 0.351 0.463 0.561- 23 2.36 40 2.38 20 2.38 26 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.38 35 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.597 0.661 0.744- 77 1.60 75 1.60 56 1.65 74 1.70
43 0.337 0.592 0.524- 26 1.64 11 1.72
44 0.113 0.590 0.209- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.046- 62 1.02 36 1.67
48 0.111 0.603 0.778- 63 0.98 17 1.63
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.869 0.592 0.538- 66 0.99 5 1.64
52 0.617 0.591 0.210- 67 1.01 27 1.68
53 0.834 0.179 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.043- 70 1.02 16 1.67
56 0.595 0.596 0.743- 37 1.63 42 1.65
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.02
63 0.094 0.627 0.707- 48 0.98
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.952 0.621 0.533- 51 0.99
67 0.515 0.595 0.151- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.443 0.750 0.647- 79 1.04
74 0.449 0.688 0.645- 42 1.70 11 1.73
75 0.794 0.680 0.721- 42 1.60
76 0.278 0.681 0.387- 11 1.61
77 0.542 0.681 0.879- 42 1.60
78 0.137 0.664 0.582- 11 1.72
79 0.435 0.790 0.662- 73 1.04
80 0.564 0.676 0.469- 11 1.82
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)
0.849353510 0.307869930 0.062548470
0.849974060 0.385317830 0.444375380
0.099276320 0.307585760 0.192418980
0.099457420 0.383582490 0.317572900
0.859946640 0.542769640 0.438386220
0.102862530 0.537680450 0.305427380
0.847111850 0.459120070 0.066570380
0.845711290 0.229945860 0.442187640
0.099293140 0.458642470 0.192051800
0.095444020 0.229166950 0.313718890
0.343935580 0.659794240 0.519300120
0.849931430 0.308197140 0.565056360
0.849325610 0.384601760 0.939020060
0.099581230 0.309428100 0.694562720
0.100540160 0.387976510 0.813017980
0.851820210 0.537454360 0.950358150
0.103014990 0.541848240 0.822319060
0.851184250 0.464394950 0.560367290
0.845700400 0.229182040 0.942519470
0.100867800 0.466044220 0.690330570
0.095864810 0.230355670 0.814967460
0.349397030 0.307898470 0.062692740
0.350042660 0.384693080 0.443429460
0.599433830 0.308106340 0.192389400
0.600485610 0.384162090 0.317853430
0.350238320 0.540058770 0.434369590
0.606913160 0.541730020 0.312600270
0.353763930 0.458912370 0.068724050
0.345333850 0.229584270 0.442042840
0.601842050 0.461258280 0.199522500
0.595606990 0.229627110 0.313964030
0.348881970 0.307799400 0.564857980
0.351232640 0.384736520 0.939634870
0.599311960 0.308619080 0.693412260
0.600165550 0.386732790 0.812063580
0.353367610 0.537101840 0.952781540
0.600743390 0.541140620 0.820190280
0.351411480 0.463178300 0.561141710
0.345859040 0.229207290 0.942679140
0.601345960 0.464907930 0.690786370
0.595677590 0.229939080 0.814705410
0.597482340 0.661304200 0.744002850
0.337033640 0.591979060 0.524410200
0.113082790 0.589520770 0.209159390
0.334621010 0.178037180 0.540418680
0.084345510 0.177414890 0.215950200
0.363338220 0.589451110 0.046499300
0.111372650 0.603147750 0.778315450
0.334621470 0.177691320 0.041054950
0.084796270 0.179775930 0.713972040
0.868801420 0.591739340 0.537504760
0.616536060 0.591154780 0.209678860
0.834382250 0.178520470 0.540869170
0.584796580 0.177965150 0.215904510
0.862101850 0.590070530 0.043454360
0.594838230 0.596200550 0.742781180
0.834650920 0.177674090 0.040911540
0.584522900 0.179119690 0.714371690
0.012997870 0.594199280 0.149353540
0.933557560 0.175267710 0.601082090
0.183350640 0.173891300 0.155820920
0.263061690 0.594031730 0.106886210
0.094430870 0.626879890 0.707355710
0.933633680 0.174077940 0.101061730
0.184312960 0.175979740 0.654178160
0.951770840 0.621473850 0.532754860
0.514931570 0.595296530 0.150540330
0.433622640 0.174711570 0.600714350
0.683772900 0.174360350 0.155764800
0.763216240 0.594160120 0.105418100
0.433651750 0.174200880 0.101185630
0.683869560 0.175627950 0.654332830
0.442950290 0.749690490 0.646744460
0.449315640 0.687559060 0.644919210
0.794210250 0.679906820 0.720839470
0.277643650 0.680913280 0.387439850
0.542355440 0.680555130 0.878855290
0.137462100 0.664263510 0.581821340
0.435146480 0.790169550 0.662354890
0.564202090 0.676098480 0.468649710
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)
0.84935351 0.30786993 0.06254847
0.84997406 0.38531783 0.44437538
0.09927632 0.30758576 0.19241898
0.09945742 0.38358249 0.31757290
0.85994664 0.54276964 0.43838622
0.10286253 0.53768045 0.30542738
0.84711185 0.45912007 0.06657038
0.84571129 0.22994586 0.44218764
0.09929314 0.45864247 0.19205180
0.09544402 0.22916695 0.31371889
0.34393558 0.65979424 0.51930012
0.84993143 0.30819714 0.56505636
0.84932561 0.38460176 0.93902006
0.09958123 0.30942810 0.69456272
0.10054016 0.38797651 0.81301798
0.85182021 0.53745436 0.95035815
0.10301499 0.54184824 0.82231906
0.85118425 0.46439495 0.56036729
0.84570040 0.22918204 0.94251947
0.10086780 0.46604422 0.69033057
0.09586481 0.23035567 0.81496746
0.34939703 0.30789847 0.06269274
0.35004266 0.38469308 0.44342946
0.59943383 0.30810634 0.19238940
0.60048561 0.38416209 0.31785343
0.35023832 0.54005877 0.43436959
0.60691316 0.54173002 0.31260027
0.35376393 0.45891237 0.06872405
0.34533385 0.22958427 0.44204284
0.60184205 0.46125828 0.19952250
0.59560699 0.22962711 0.31396403
0.34888197 0.30779940 0.56485798
0.35123264 0.38473652 0.93963487
0.59931196 0.30861908 0.69341226
0.60016555 0.38673279 0.81206358
0.35336761 0.53710184 0.95278154
0.60074339 0.54114062 0.82019028
0.35141148 0.46317830 0.56114171
0.34585904 0.22920729 0.94267914
0.60134596 0.46490793 0.69078637
0.59567759 0.22993908 0.81470541
0.59748234 0.66130420 0.74400285
0.33703364 0.59197906 0.52441020
0.11308279 0.58952077 0.20915939
0.33462101 0.17803718 0.54041868
0.08434551 0.17741489 0.21595020
0.36333822 0.58945111 0.04649930
0.11137265 0.60314775 0.77831545
0.33462147 0.17769132 0.04105495
0.08479627 0.17977593 0.71397204
0.86880142 0.59173934 0.53750476
0.61653606 0.59115478 0.20967886
0.83438225 0.17852047 0.54086917
0.58479658 0.17796515 0.21590451
0.86210185 0.59007053 0.04345436
0.59483823 0.59620055 0.74278118
0.83465092 0.17767409 0.04091154
0.58452290 0.17911969 0.71437169
0.01299787 0.59419928 0.14935354
0.93355756 0.17526771 0.60108209
0.18335064 0.17389130 0.15582092
0.26306169 0.59403173 0.10688621
0.09443087 0.62687989 0.70735571
0.93363368 0.17407794 0.10106173
0.18431296 0.17597974 0.65417816
0.95177084 0.62147385 0.53275486
0.51493157 0.59529653 0.15054033
0.43362264 0.17471157 0.60071435
0.68377290 0.17436035 0.15576480
0.76321624 0.59416012 0.10541810
0.43365175 0.17420088 0.10118563
0.68386956 0.17562795 0.65433283
0.44295029 0.74969049 0.64674446
0.44931564 0.68755906 0.64491921
0.79421025 0.67990682 0.72083947
0.27764365 0.68091328 0.38743985
0.54235544 0.68055513 0.87885529
0.13746210 0.66426351 0.58182134
0.43514648 0.79016955 0.66235489
0.56420209 0.67609848 0.46864971
position of ions in cartesian coordinates (Angst):
6.50868088 7.79717542 0.67785403
6.51343622 9.75863643 4.81581153
0.76076437 7.78997847 2.08529452
0.76215216 9.71468686 3.44162009
6.58985710 13.74629246 4.75090545
0.78824585 13.61740261 3.30999593
6.49150282 11.62776672 0.72144052
6.48077019 5.82365484 4.79210242
0.76089326 11.61567092 2.08131529
0.73139707 5.80392801 3.39985318
2.63561274 16.71008088 5.62779042
6.51310954 7.80546241 6.12366269
6.50846708 9.74050109 10.17640454
0.76310092 7.83663795 7.52715678
0.77044930 9.82597069 8.81088723
6.52758345 13.61167661 10.29927836
0.78941417 13.72295690 8.91168546
6.52271003 11.76135938 6.07284602
6.48068674 5.80431018 10.21432855
0.77296004 11.80312912 7.48129187
0.73462163 5.83403377 8.83201426
2.67746438 7.79789823 0.67941752
2.68241191 9.74281388 4.80556035
4.59352138 7.80316279 2.08497395
4.60158128 9.72936592 3.44466026
2.68391127 13.67763642 4.70737618
4.65083624 13.71996283 3.38773040
2.71092837 11.62250647 0.74478040
2.64632783 5.81449714 4.79053319
4.61197581 11.68191945 2.16227721
4.56419593 5.81558211 3.40250982
2.67351742 7.79538916 6.12151279
2.69153084 9.74391405 10.18306739
4.59258748 7.81614854 7.51468895
4.59912863 9.79447199 8.80054415
2.70789133 13.60274862 10.32554127
4.60355667 13.70503557 8.88861531
2.69290131 11.73054626 6.08123861
2.65035241 5.80494967 10.21605894
4.60817423 11.77435122 7.48623150
4.56473694 5.82348313 8.82917435
4.57856692 16.74832243 8.06295233
2.58272249 14.99258007 5.68316968
0.86656473 14.93032093 2.26671469
2.56423426 4.50900523 5.85665774
0.64634808 4.49324499 2.34030846
2.78429711 14.92855670 0.50392500
0.85345975 15.27544055 8.43480689
2.56423779 4.50024591 0.44492317
0.64980230 4.55304116 7.73750063
6.65771216 14.98650887 5.82507884
4.72457748 14.97170419 2.27234432
6.39395462 4.52124513 5.86153982
4.48135467 4.50718098 2.33981331
6.60637269 14.94424426 0.47092620
4.55830484 15.09949437 8.04971277
6.39601347 4.49980954 0.44336900
4.47925743 4.53642109 7.74183174
0.09960398 15.04880981 1.61858314
7.15394494 4.43886508 6.51408289
1.40503429 4.40400584 1.68867182
2.01586804 15.04456640 1.15835365
0.72363320 15.87648547 7.66579774
7.15452825 4.40873272 1.09523224
1.41240864 4.45689809 7.08949881
7.29351512 15.73957102 5.77360293
3.94597211 15.07659898 1.63144470
3.32289365 4.42478016 6.51009760
5.23982011 4.41588510 1.68806364
5.84860237 15.04781803 1.14244336
3.32311673 4.41184633 1.09657498
5.24056083 4.44798859 7.09117501
3.39437237 18.98681129 7.00893787
3.44315068 17.41325827 6.98915716
6.08611257 17.21945610 7.81192475
2.12761105 17.24494591 4.19878639
4.15612397 17.23587533 9.52438328
1.05338582 16.82327051 6.30534914
3.33457099 20.01199206 7.17811216
4.32353704 17.12300532 5.07887876
--------------------------------------------------------------------------------------------------------
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 810202. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9187. 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 2345
Maximum index for augmentation-charges 4211 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2100051E+04 (-0.1160084E+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 = 23868.83363580
-Hartree energ DENC = -38050.04533301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.98721312
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00263388
eigenvalues EBANDS = -528.81426053
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2100.05124215 eV
energy without entropy = 2100.04860826 energy(sigma->0) = 2100.05036419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2238222E+04 (-0.2148118E+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 = 23868.83363580
-Hartree energ DENC = -38050.04533301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.98721312
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01699541
eigenvalues EBANDS = -2767.05036110
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.17049689 eV
energy without entropy = -138.18749231 energy(sigma->0) = -138.17616203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3276021E+03 (-0.3242120E+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 = 23868.83363580
-Hartree energ DENC = -38050.04533301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.98721312
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02231022
eigenvalues EBANDS = -3094.61319777
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.77263920 eV
energy without entropy = -465.75032898 energy(sigma->0) = -465.76520246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1250745E+02 (-0.1245801E+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 = 23868.83363580
-Hartree energ DENC = -38050.04533301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.98721312
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02204026
eigenvalues EBANDS = -3107.12091340
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.28008486 eV
energy without entropy = -478.25804461 energy(sigma->0) = -478.27273811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.4818317E+00 (-0.4816199E+00)
number of electron 325.9999838 magnetization
augmentation part 12.2070384 magnetization
Broyden mixing:
rms(total) = 0.42638E+01 rms(broyden)= 0.42604E+01
rms(prec ) = 0.44519E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.83363580
-Hartree energ DENC = -38050.04533301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.98721312
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02209737
eigenvalues EBANDS = -3107.60268794
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.76191651 eV
energy without entropy = -478.73981914 energy(sigma->0) = -478.75455072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3110796E+02 (-0.1450172E+02)
number of electron 325.9999858 magnetization
augmentation part 9.3755997 magnetization
Broyden mixing:
rms(total) = 0.26957E+01 rms(broyden)= 0.26935E+01
rms(prec ) = 0.27521E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9033
0.9033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.83363580
-Hartree energ DENC = -38454.15242620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.28387494
PAW double counting = 19859.09665416 -19190.12845997
entropy T*S EENTRO = 0.01174331
eigenvalues EBANDS = -2692.48085016
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.65395391 eV
energy without entropy = -447.66569721 energy(sigma->0) = -447.65786834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.2206097E+00 (-0.3083522E+01)
number of electron 325.9999849 magnetization
augmentation part 9.1049490 magnetization
Broyden mixing:
rms(total) = 0.13456E+01 rms(broyden)= 0.13434E+01
rms(prec ) = 0.14136E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9993
1.1969 0.8017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.83363580
-Hartree energ DENC = -38499.88154849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.06579065
PAW double counting = 26748.13977626 -26079.04073262
entropy T*S EENTRO = -0.00901412
eigenvalues EBANDS = -2650.42312585
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.43334416 eV
energy without entropy = -447.42433004 energy(sigma->0) = -447.43033945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2456
total energy-change (2. order) : 0.3349419E+00 (-0.7688748E+00)
number of electron 325.9999859 magnetization
augmentation part 8.9717895 magnetization
Broyden mixing:
rms(total) = 0.98930E+00 rms(broyden)= 0.98621E+00
rms(prec ) = 0.10641E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0221
1.2833 1.2833 0.4996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.83363580
-Hartree energ DENC = -38507.93251266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.74113263
PAW double counting = 30674.12419275 -30004.73354285
entropy T*S EENTRO = 0.00483145
eigenvalues EBANDS = -2645.01801355
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.09840224 eV
energy without entropy = -447.10323369 energy(sigma->0) = -447.10001272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.1555686E+01 (-0.5967923E+00)
number of electron 325.9999852 magnetization
augmentation part 9.3585490 magnetization
Broyden mixing:
rms(total) = 0.44045E+00 rms(broyden)= 0.43598E+00
rms(prec ) = 0.50207E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1577
2.2425 0.9751 0.9751 0.4382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.83363580
-Hartree energ DENC = -38521.34335881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.99678138
PAW double counting = 32720.89744708 -32051.27686698
entropy T*S EENTRO = -0.03610504
eigenvalues EBANDS = -2631.49612366
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.54271603 eV
energy without entropy = -445.50661099 energy(sigma->0) = -445.53068102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4754905E+00 (-0.7492942E+00)
number of electron 325.9999860 magnetization
augmentation part 9.0553450 magnetization
Broyden mixing:
rms(total) = 0.60657E+00 rms(broyden)= 0.60248E+00
rms(prec ) = 0.68641E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1008
2.2822 1.0691 1.0691 0.7176 0.3662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.83363580
-Hartree energ DENC = -38551.87381312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.04968042
PAW double counting = 34810.65741159 -34141.24132732
entropy T*S EENTRO = 0.01709659
eigenvalues EBANDS = -2604.34276474
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01820657 eV
energy without entropy = -446.03530316 energy(sigma->0) = -446.02390543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.6014429E+00 (-0.2335826E+00)
number of electron 325.9999854 magnetization
augmentation part 9.1958572 magnetization
Broyden mixing:
rms(total) = 0.11939E+00 rms(broyden)= 0.11259E+00
rms(prec ) = 0.12368E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0535
2.3384 1.0526 1.0526 0.7569 0.7569 0.3636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.83363580
-Hartree energ DENC = -38556.72287737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27616777
PAW double counting = 34783.56555749 -34114.06081147
entropy T*S EENTRO = -0.07516273
eigenvalues EBANDS = -2599.11514735
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41676365 eV
energy without entropy = -445.34160092 energy(sigma->0) = -445.39170941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3658713E-01 (-0.2221970E-01)
number of electron 325.9999855 magnetization
augmentation part 9.1460313 magnetization
Broyden mixing:
rms(total) = 0.13999E+00 rms(broyden)= 0.13961E+00
rms(prec ) = 0.15699E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0755
2.2854 1.2155 1.2155 0.9312 0.9312 0.5951 0.3545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.83363580
-Hartree energ DENC = -38556.34839634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39565322
PAW double counting = 34768.12699124 -34098.58544489
entropy T*S EENTRO = -0.05368614
eigenvalues EBANDS = -2599.70397788
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45335078 eV
energy without entropy = -445.39966464 energy(sigma->0) = -445.43545540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.3316097E-02 (-0.1188054E-01)
number of electron 325.9999854 magnetization
augmentation part 9.2161399 magnetization
Broyden mixing:
rms(total) = 0.93884E-01 rms(broyden)= 0.92536E-01
rms(prec ) = 0.10464E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1387
2.2366 2.2366 0.9872 0.9872 0.8710 0.8710 0.5684 0.3514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.83363580
-Hartree energ DENC = -38556.30426025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35614715
PAW double counting = 34643.65214235 -33974.06140366
entropy T*S EENTRO = -0.07493070
eigenvalues EBANDS = -2599.73323959
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45003468 eV
energy without entropy = -445.37510399 energy(sigma->0) = -445.42505778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.9093200E-02 (-0.8729849E-02)
number of electron 325.9999856 magnetization
augmentation part 9.1624280 magnetization
Broyden mixing:
rms(total) = 0.11146E+00 rms(broyden)= 0.11065E+00
rms(prec ) = 0.12632E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1686
2.6462 2.5153 0.8891 0.8891 0.9695 0.9695 0.8064 0.4857 0.3469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.83363580
-Hartree energ DENC = -38556.79157430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47194698
PAW double counting = 34539.28529271 -33869.68253257
entropy T*S EENTRO = -0.05529780
eigenvalues EBANDS = -2599.40247292
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45912788 eV
energy without entropy = -445.40383008 energy(sigma->0) = -445.44069528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.1939381E-04 (-0.8088464E-02)
number of electron 325.9999854 magnetization
augmentation part 9.2332018 magnetization
Broyden mixing:
rms(total) = 0.96792E-01 rms(broyden)= 0.95478E-01
rms(prec ) = 0.11090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1269
2.6605 2.3478 0.9675 0.9675 1.1043 0.9784 0.7189 0.7189 0.4603 0.3449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.83363580
-Hartree energ DENC = -38557.49264110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50960720
PAW double counting = 34466.90044165 -33797.26080728
entropy T*S EENTRO = -0.07447100
eigenvalues EBANDS = -2598.75678675
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45914728 eV
energy without entropy = -445.38467628 energy(sigma->0) = -445.43432361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.4120229E-02 (-0.8846677E-03)
number of electron 325.9999854 magnetization
augmentation part 9.2045313 magnetization
Broyden mixing:
rms(total) = 0.13639E-01 rms(broyden)= 0.12745E-01
rms(prec ) = 0.16200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1377
2.9663 2.3280 1.4208 0.9333 0.9333 0.9002 0.9002 0.7730 0.5694 0.3444
0.4462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.83363580
-Hartree energ DENC = -38558.14641313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56746899
PAW double counting = 34495.87922671 -33826.26029099
entropy T*S EENTRO = -0.07019899
eigenvalues EBANDS = -2598.14032964
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45502705 eV
energy without entropy = -445.38482806 energy(sigma->0) = -445.43162739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2913083E-02 (-0.2071917E-03)
number of electron 325.9999855 magnetization
augmentation part 9.1967151 magnetization
Broyden mixing:
rms(total) = 0.67699E-02 rms(broyden)= 0.64965E-02
rms(prec ) = 0.89249E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1327
2.9985 2.3754 1.3053 1.3053 0.9711 0.9711 0.7283 0.7283 0.7596 0.6458
0.3446 0.4587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.83363580
-Hartree energ DENC = -38558.58281679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.60776060
PAW double counting = 34495.10527738 -33825.49799463
entropy T*S EENTRO = -0.06985976
eigenvalues EBANDS = -2597.73581694
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45794013 eV
energy without entropy = -445.38808037 energy(sigma->0) = -445.43465354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1678812E-02 (-0.7455083E-04)
number of electron 325.9999855 magnetization
augmentation part 9.1926767 magnetization
Broyden mixing:
rms(total) = 0.19143E-01 rms(broyden)= 0.19033E-01
rms(prec ) = 0.21873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1759
2.9556 2.3676 2.0541 1.1642 1.1642 0.9356 0.9356 0.7672 0.7672 0.8188
0.5682 0.3444 0.4439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.83363580
-Hartree energ DENC = -38558.18270939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59669033
PAW double counting = 34491.32147468 -33821.71007825
entropy T*S EENTRO = -0.06783117
eigenvalues EBANDS = -2598.13267516
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45961894 eV
energy without entropy = -445.39178778 energy(sigma->0) = -445.43700855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1948304E-02 (-0.8365977E-04)
number of electron 325.9999855 magnetization
augmentation part 9.1996720 magnetization
Broyden mixing:
rms(total) = 0.36891E-02 rms(broyden)= 0.34153E-02
rms(prec ) = 0.49927E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2110
2.9015 2.9015 2.4316 1.1583 0.9687 0.9687 0.9920 0.9920 0.7593 0.7593
0.7268 0.6035 0.3444 0.4462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.83363580
-Hartree energ DENC = -38558.00026811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59471307
PAW double counting = 34491.40743264 -33821.79483057
entropy T*S EENTRO = -0.06975842
eigenvalues EBANDS = -2598.31436586
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46156725 eV
energy without entropy = -445.39180883 energy(sigma->0) = -445.43831444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2024372E-02 (-0.4310675E-04)
number of electron 325.9999854 magnetization
augmentation part 9.2014965 magnetization
Broyden mixing:
rms(total) = 0.77034E-02 rms(broyden)= 0.76767E-02
rms(prec ) = 0.88684E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
3.4788 2.8817 2.4610 1.2534 1.2534 0.9274 0.9274 1.0323 1.0323 0.7801
0.7801 0.7980 0.3444 0.5788 0.4455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.83363580
-Hartree energ DENC = -38557.81655245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59550979
PAW double counting = 34494.65102443 -33825.03877488
entropy T*S EENTRO = -0.07010200
eigenvalues EBANDS = -2598.50020652
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46359162 eV
energy without entropy = -445.39348962 energy(sigma->0) = -445.44022428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1256705E-02 (-0.8568944E-04)
number of electron 325.9999855 magnetization
augmentation part 9.1941780 magnetization
Broyden mixing:
rms(total) = 0.15733E-01 rms(broyden)= 0.15617E-01
rms(prec ) = 0.17973E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3727
4.9524 2.6297 2.3791 2.3791 0.9703 0.9703 0.9517 0.9517 1.1114 0.7964
0.7964 0.9271 0.7671 0.3444 0.5899 0.4460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.83363580
-Hartree energ DENC = -38557.64793514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59771061
PAW double counting = 34495.80345074 -33826.19322881
entropy T*S EENTRO = -0.06781098
eigenvalues EBANDS = -2598.67254474
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46484832 eV
energy without entropy = -445.39703735 energy(sigma->0) = -445.44224466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2939324E-03 (-0.5870283E-04)
number of electron 325.9999854 magnetization
augmentation part 9.2014168 magnetization
Broyden mixing:
rms(total) = 0.60878E-02 rms(broyden)= 0.58846E-02
rms(prec ) = 0.67973E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3867
5.5384 2.4913 2.4913 2.3216 1.3205 1.0653 1.0653 0.9334 0.9334 0.8994
0.8994 0.7739 0.7739 0.3444 0.6789 0.5970 0.4462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.83363580
-Hartree energ DENC = -38557.48446801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58945740
PAW double counting = 34489.68361288 -33820.06916661
entropy T*S EENTRO = -0.06995340
eigenvalues EBANDS = -2598.83013453
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46514226 eV
energy without entropy = -445.39518885 energy(sigma->0) = -445.44182446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.1464467E-03 (-0.1201097E-04)
number of electron 325.9999855 magnetization
augmentation part 9.1995065 magnetization
Broyden mixing:
rms(total) = 0.11164E-02 rms(broyden)= 0.10735E-02
rms(prec ) = 0.12225E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4132
6.4094 2.5705 2.5705 2.2876 1.0954 1.0954 0.9278 0.9278 1.1719 1.1266
0.8175 0.8175 0.7559 0.7559 0.3444 0.7269 0.5904 0.4462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.83363580
-Hartree energ DENC = -38557.47458951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59296953
PAW double counting = 34492.42038305 -33822.80673656
entropy T*S EENTRO = -0.06935609
eigenvalues EBANDS = -2598.84346913
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46528870 eV
energy without entropy = -445.39593261 energy(sigma->0) = -445.44217001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.1106885E-03 (-0.2005637E-05)
number of electron 325.9999854 magnetization
augmentation part 9.2001268 magnetization
Broyden mixing:
rms(total) = 0.17159E-02 rms(broyden)= 0.17082E-02
rms(prec ) = 0.19887E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4418
6.8832 2.9740 2.4343 1.8558 1.8558 1.2538 1.0452 1.0452 0.9441 0.9441
0.9063 0.9063 0.7815 0.7815 0.3444 0.4462 0.5932 0.7282 0.6718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.83363580
-Hartree energ DENC = -38557.43316194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59222797
PAW double counting = 34493.61598340 -33824.00188808
entropy T*S EENTRO = -0.06955425
eigenvalues EBANDS = -2598.88451650
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46539939 eV
energy without entropy = -445.39584514 energy(sigma->0) = -445.44221464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.7501804E-04 (-0.7852248E-06)
number of electron 325.9999854 magnetization
augmentation part 9.1995554 magnetization
Broyden mixing:
rms(total) = 0.30243E-03 rms(broyden)= 0.28346E-03
rms(prec ) = 0.34091E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4653
7.2144 2.9772 2.3283 2.1413 2.1413 1.0935 1.0935 1.1520 1.1520 0.9446
0.9446 0.3444 0.8783 0.8783 0.7854 0.7854 0.4462 0.5918 0.7070 0.7070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.83363580
-Hartree energ DENC = -38557.41959625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59332230
PAW double counting = 34495.70911227 -33826.09579602
entropy T*S EENTRO = -0.06942552
eigenvalues EBANDS = -2598.89860120
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46547441 eV
energy without entropy = -445.39604889 energy(sigma->0) = -445.44233257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.4185311E-04 (-0.7727545E-06)
number of electron 325.9999854 magnetization
augmentation part 9.1992042 magnetization
Broyden mixing:
rms(total) = 0.43238E-03 rms(broyden)= 0.43069E-03
rms(prec ) = 0.46505E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4766
7.4043 3.1631 2.5052 2.1222 2.1222 1.4546 1.0491 1.0491 1.1130 1.1130
0.9359 0.9359 0.3444 0.7794 0.7794 0.8410 0.8410 0.4462 0.5921 0.7197
0.6975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.83363580
-Hartree energ DENC = -38557.40270978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59387124
PAW double counting = 34495.66720546 -33826.05448290
entropy T*S EENTRO = -0.06941145
eigenvalues EBANDS = -2598.91549885
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46551626 eV
energy without entropy = -445.39610481 energy(sigma->0) = -445.44237911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.2357264E-04 (-0.1929751E-06)
number of electron 325.9999855 magnetization
augmentation part 9.1990491 magnetization
Broyden mixing:
rms(total) = 0.63983E-03 rms(broyden)= 0.63698E-03
rms(prec ) = 0.73497E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4894
7.5398 3.3709 2.5199 2.5199 1.7943 1.7943 1.1044 1.1044 1.1087 1.1087
0.9346 0.9346 0.3444 0.9580 0.7913 0.7913 0.8151 0.8151 0.4462 0.5925
0.6887 0.6887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.83363580
-Hartree energ DENC = -38557.36747914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59292708
PAW double counting = 34495.51272610 -33825.89969400
entropy T*S EENTRO = -0.06935454
eigenvalues EBANDS = -2598.95017534
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46553984 eV
energy without entropy = -445.39618529 energy(sigma->0) = -445.44242165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1244601E-04 (-0.2486486E-06)
number of electron 325.9999854 magnetization
augmentation part 9.1993589 magnetization
Broyden mixing:
rms(total) = 0.12675E-03 rms(broyden)= 0.11777E-03
rms(prec ) = 0.13445E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4896
7.6208 3.4245 2.6781 2.4942 1.7823 1.7823 1.1198 1.1198 1.1380 1.1380
0.9380 0.9380 0.3444 0.9916 0.9916 0.8861 0.8861 0.7839 0.7839 0.4462
0.5924 0.6905 0.6905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.83363580
-Hartree energ DENC = -38557.33639781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59169958
PAW double counting = 34494.72683901 -33825.11338403
entropy T*S EENTRO = -0.06941458
eigenvalues EBANDS = -2598.98040445
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46555228 eV
energy without entropy = -445.39613770 energy(sigma->0) = -445.44241409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5752630E-05 (-0.4983558E-07)
number of electron 325.9999854 magnetization
augmentation part 9.1993589 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23868.83363580
-Hartree energ DENC = -38557.33344922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59209643
PAW double counting = 34494.64355388 -33825.03029440
entropy T*S EENTRO = -0.06941349
eigenvalues EBANDS = -2598.98356126
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46555803 eV
energy without entropy = -445.39614455 energy(sigma->0) = -445.44242021
--------------------------------------------------------------------------------------------------------
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 -89.8596 2 -89.8719 3 -89.8565 4 -89.8546 5 -89.9822
6 -89.9692 7 -89.7271 8 -90.2079 9 -89.7301 10 -90.2002
11 -90.3283 12 -89.8315 13 -89.8682 14 -89.8577 15 -89.9468
16 -90.0942 17 -90.1135 18 -89.8454 19 -90.1917 20 -89.8923
21 -90.2060 22 -89.8609 23 -89.8805 24 -89.8617 25 -89.8418
26 -89.9665 27 -90.0383 28 -89.7296 29 -90.2084 30 -89.7514
31 -90.2046 32 -89.8316 33 -89.8792 34 -89.8418 35 -89.9123
36 -90.0813 37 -90.2346 38 -89.8588 39 -90.1926 40 -89.9026
41 -90.2036 42 -90.3735 43 -76.2104 44 -76.7810 45 -76.9780
46 -76.9810 47 -76.7354 48 -76.2705 49 -76.9831 50 -76.9864
51 -76.3821 52 -76.7835 53 -76.9744 54 -76.9816 55 -76.7726
56 -76.6951 57 -76.9833 58 -76.9760 59 -39.9704 60 -40.2889
61 -40.3177 62 -39.8490 63 -39.8366 64 -40.3144 65 -40.2895
66 -40.0345 67 -39.9115 68 -40.2965 69 -40.3148 70 -39.8686
71 -40.3170 72 -40.2831 73 -36.9506 74 -68.5648 75 -80.5560
76 -79.9148 77 -80.4618 78 -80.1873 79 -77.6043 80 -79.4558
E-fermi : -0.8958 XC(G=0): -5.5322 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9256 2.00000
2 -24.5037 2.00000
3 -24.4295 2.00000
4 -23.8563 2.00000
5 -22.9703 2.00000
6 -21.7187 2.00000
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23 -15.3192 2.00000
24 -12.3739 2.00000
25 -11.6887 2.00000
26 -11.3738 2.00000
27 -11.3016 2.00000
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29 -10.8942 2.00000
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31 -10.5994 2.00000
32 -10.4522 2.00000
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34 -10.3270 2.00000
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122 -3.8839 2.00000
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130 -3.5232 2.00000
131 -3.4996 2.00000
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133 -3.4282 2.00000
134 -3.4023 2.00000
135 -3.2374 2.00000
136 -3.1961 2.00000
137 -3.1586 2.00000
138 -2.6378 2.00000
139 -2.6229 2.00000
140 -2.5627 2.00000
141 -2.4501 2.00000
142 -2.3616 2.00000
143 -2.3422 2.00000
144 -2.3119 2.00000
145 -2.3111 2.00000
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148 -2.2276 2.00000
149 -2.1945 2.00000
150 -2.1577 2.00000
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152 -1.9775 2.00000
153 -1.9657 2.00000
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155 -1.8485 2.00000
156 -1.8303 2.00000
157 -1.7978 2.00000
158 -1.7608 2.00000
159 -1.6247 2.00000
160 -1.4561 2.00054
161 -1.0974 2.05190
162 -0.9495 1.43704
163 -0.8871 0.92641
164 -0.6275 -0.06734
165 0.2929 -0.00000
166 0.6212 -0.00000
167 0.6273 -0.00000
168 0.6901 -0.00000
169 0.6923 -0.00000
170 0.6966 -0.00000
171 0.8696 -0.00000
172 0.8991 -0.00000
173 0.9558 -0.00000
174 0.9695 -0.00000
175 1.0632 -0.00000
176 1.1749 -0.00000
177 1.2198 -0.00000
178 1.3549 -0.00000
179 1.5619 -0.00000
180 1.5931 -0.00000
181 1.6921 -0.00000
182 1.7106 -0.00000
183 2.0499 -0.00000
184 2.0640 -0.00000
185 2.1245 -0.00000
186 2.2075 -0.00000
187 2.2384 -0.00000
188 2.2761 -0.00000
189 2.3804 -0.00000
190 2.4151 -0.00000
191 2.4586 -0.00000
192 2.4666 -0.00000
193 2.5129 -0.00000
194 2.5402 -0.00000
195 2.5899 -0.00000
196 2.7837 -0.00000
197 2.7958 -0.00000
198 2.8550 -0.00000
199 2.9807 -0.00000
200 3.0823 -0.00000
201 3.1612 -0.00000
202 3.1752 -0.00000
203 3.1850 -0.00000
204 3.2165 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.9241 2.00000
2 -24.5035 2.00000
3 -24.4295 2.00000
4 -23.8561 2.00000
5 -22.9693 2.00000
6 -21.5905 2.00000
7 -21.5626 2.00000
8 -21.5596 2.00000
9 -21.5294 2.00000
10 -21.5267 2.00000
11 -21.4252 2.00000
12 -21.4056 2.00000
13 -20.8711 2.00000
14 -20.8685 2.00000
15 -20.8313 2.00000
16 -20.8284 2.00000
17 -20.7465 2.00000
18 -20.6339 2.00000
19 -20.5917 2.00000
20 -20.5700 2.00000
21 -20.4003 2.00000
22 -20.1134 2.00000
23 -15.3180 2.00000
24 -11.8427 2.00000
25 -11.8419 2.00000
26 -11.2137 2.00000
27 -11.2006 2.00000
28 -10.9705 2.00000
29 -10.9576 2.00000
30 -10.8368 2.00000
31 -10.8356 2.00000
32 -10.7087 2.00000
33 -10.6684 2.00000
34 -10.5415 2.00000
35 -10.5083 2.00000
36 -10.3322 2.00000
37 -10.3098 2.00000
38 -10.2883 2.00000
39 -10.2783 2.00000
40 -9.7353 2.00000
41 -9.7246 2.00000
42 -9.6453 2.00000
43 -9.5812 2.00000
44 -9.5561 2.00000
45 -9.4332 2.00000
46 -9.4046 2.00000
47 -9.3988 2.00000
48 -9.3114 2.00000
49 -9.2916 2.00000
50 -8.6897 2.00000
51 -8.6650 2.00000
52 -8.6236 2.00000
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54 -8.4604 2.00000
55 -8.3792 2.00000
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60 -7.5523 2.00000
61 -7.5447 2.00000
62 -7.4579 2.00000
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66 -6.9173 2.00000
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69 -6.7012 2.00000
70 -6.6686 2.00000
71 -6.6221 2.00000
72 -6.4725 2.00000
73 -6.4443 2.00000
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76 -6.0283 2.00000
77 -5.9825 2.00000
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80 -5.8380 2.00000
81 -5.8131 2.00000
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95 -5.1289 2.00000
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100 -4.9132 2.00000
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120 -4.0369 2.00000
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122 -3.9912 2.00000
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125 -3.8492 2.00000
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128 -3.7720 2.00000
129 -3.7469 2.00000
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136 -3.2592 2.00000
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138 -3.2016 2.00000
139 -3.1088 2.00000
140 -3.0699 2.00000
141 -3.0446 2.00000
142 -3.0077 2.00000
143 -2.9124 2.00000
144 -2.9005 2.00000
145 -2.6229 2.00000
146 -2.5498 2.00000
147 -2.3474 2.00000
148 -2.3410 2.00000
149 -2.2367 2.00000
150 -2.2212 2.00000
151 -2.1878 2.00000
152 -2.1567 2.00000
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162 -1.6849 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.4290 2.00000
4 -23.8560 2.00000
5 -22.9698 2.00000
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160 -1.2707 2.02346
161 -1.2574 2.02825
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30085.90230-35818.29183 29601.15749 91.79753 37.48065 25.38681
Hartree 34478.99100-29431.77290 33510.06315 30.13789 44.40433 28.59950
E(xc) -1327.74062 -1329.22234 -1327.05445 0.30222 -0.11666 -0.20834
Local -68825.10164 60980.03692-67329.70254 -119.75799 -86.56029 -61.80771
n-local 891.35598 906.71184 909.44807 -0.76075 0.56294 3.56294
augment -22.60389 -20.30540 -24.64017 -0.39915 -0.03135 1.10006
Kinetic 4566.91864 4544.80611 4498.78832 -3.59241 4.38600 3.45610
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.7215788 -23.4809418 -17.3834646 -2.2726685 0.1256243 0.0893718
in kB -5.8819682 -17.8867764 -13.2419792 -1.7312215 0.0956952 0.0680796
external PRESSURE = -12.3369079 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.412E+02 0.110E+03 0.301E+02 0.465E+02 -.111E+03 -.347E+02 -.528E+01 0.903E+00 0.463E+01 -.999E-05 0.126E-03 0.939E-05
-.283E+02 -.120E+03 0.233E+02 0.332E+02 0.126E+03 -.236E+02 -.494E+01 -.612E+01 0.207E+00 0.873E-05 -.742E-04 0.400E-04
0.371E+02 -.838E+02 0.298E+02 -.421E+02 0.848E+02 -.340E+02 0.510E+01 -.952E+00 0.433E+01 -.194E-04 -.106E-03 -.572E-06
-.414E+02 0.110E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.528E+01 0.826E+00 -.469E+01 -.230E-04 0.120E-03 -.446E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.878E+00 0.470E+01 -.186E-04 -.276E-04 0.822E-05
0.330E+02 -.844E+02 -.323E+02 -.377E+02 0.853E+02 0.367E+02 0.481E+01 -.927E+00 -.438E+01 -.190E-05 -.125E-03 -.181E-04
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.857E+00 -.470E+01 -.125E-04 -.244E-04 0.207E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.849E+00 0.465E+01 -.181E-04 0.126E-03 0.980E-05
-.440E+00 -.689E+02 0.822E+01 0.598E+00 0.656E+02 -.861E+01 -.293E+00 0.490E+01 0.880E+00 -.158E-04 0.779E-04 -.286E-06
0.371E+02 -.573E+03 -.744E+02 -.422E+02 0.586E+03 0.753E+02 0.489E+01 -.127E+02 -.765E+00 -.826E-04 -.174E-03 -.847E-04
-.204E+03 -.812E+03 -.685E+02 0.249E+03 0.828E+03 0.609E+02 -.445E+02 -.157E+02 0.767E+01 0.290E-03 -.553E-03 -.291E-03
0.112E+03 -.830E+03 0.347E+03 -.125E+03 0.847E+03 -.388E+03 0.135E+02 -.169E+02 0.409E+02 0.441E-04 -.641E-03 0.512E-03
0.486E+02 -.802E+03 -.328E+03 -.620E+02 0.818E+03 0.371E+03 0.135E+02 -.163E+02 -.429E+02 -.664E-04 -.580E-03 -.273E-03
0.186E+03 -.756E+03 -.233E+02 -.213E+03 0.766E+03 0.331E+02 0.271E+02 -.971E+01 -.989E+01 -.344E-03 -.548E-03 0.130E-03
0.195E+02 -.823E+03 -.366E+02 -.219E+02 0.862E+03 0.432E+02 0.249E+01 -.411E+02 -.698E+01 -.767E-04 -.107E-03 -.145E-05
-.231E+03 -.748E+03 0.250E+03 0.256E+03 0.757E+03 -.260E+03 -.259E+02 -.985E+01 0.994E+01 0.153E-03 -.604E-03 -.141E-03
-----------------------------------------------------------------------------------------------
-.917E+02 0.625E+02 0.430E+02 0.000E+00 -.216E-11 0.341E-12 0.917E+02 -.625E+02 -.429E+02 -.264E-03 -.515E-02 -.173E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50868 7.79718 0.67785 0.002544 0.001889 -0.013318
6.51344 9.75864 4.81581 0.000939 -0.004640 -0.001854
0.76076 7.78998 2.08529 0.002588 -0.000848 0.017784
0.76215 9.71469 3.44162 -0.003826 -0.001758 -0.001697
6.58986 13.74629 4.75091 -0.046018 -0.060398 0.052364
0.78825 13.61740 3.31000 0.022304 -0.019152 -0.029595
6.49150 11.62777 0.72144 0.005717 -0.020910 -0.012506
6.48077 5.82365 4.79210 0.000393 -0.009182 0.015574
0.76089 11.61567 2.08132 -0.004228 0.015711 0.028388
0.73140 5.80393 3.39985 0.002664 -0.003617 -0.015071
2.63561 16.71008 5.62779 0.573402 -0.348344 0.027104
6.51311 7.80546 6.12366 0.000469 -0.005520 -0.011965
6.50847 9.74050 10.17640 0.009643 0.000604 0.005519
0.76310 7.83664 7.52716 0.002467 -0.005439 0.014283
0.77045 9.82597 8.81089 -0.009528 -0.017427 0.004777
6.52758 13.61168 10.29928 -0.002598 -0.034099 0.023833
0.78941 13.72296 8.91169 0.009993 0.500828 -0.212290
6.52271 11.76136 6.07285 -0.007294 0.008510 -0.035201
6.48069 5.80431 10.21433 0.000903 -0.000109 0.013599
0.77296 11.80313 7.48129 0.003873 0.026544 0.032609
0.73462 5.83403 8.83201 0.002806 -0.002361 -0.018107
2.67746 7.79790 0.67942 0.000468 -0.001775 -0.012630
2.68241 9.74281 4.80556 -0.002421 0.022264 0.003784
4.59352 7.80316 2.08497 0.003365 -0.001071 0.020744
4.60158 9.72937 3.44466 0.004595 -0.023667 0.012954
2.68391 13.67764 4.70738 0.120404 0.266978 0.127608
4.65084 13.71996 3.38773 -0.021153 -0.082769 -0.081749
2.71093 11.62251 0.74478 -0.002967 0.005835 -0.019798
2.64633 5.81450 4.79053 0.001724 -0.002937 0.015591
4.61198 11.68192 2.16228 0.027337 -0.057165 -0.048294
4.56420 5.81558 3.40251 0.000067 -0.000307 -0.016480
2.67352 7.79539 6.12151 0.003687 0.002708 -0.020806
2.69153 9.74391 10.18307 -0.008220 0.005834 0.012103
4.59259 7.81615 7.51469 -0.000354 0.001823 0.021819
4.59913 9.79447 8.80054 0.003034 -0.002930 -0.004463
2.70789 13.60275 10.32554 -0.004338 -0.020272 0.013584
4.60356 13.70504 8.88862 -0.008858 -0.224666 0.088059
2.69290 11.73055 6.08124 -0.007725 0.107303 -0.043142
2.65035 5.80495 10.21606 0.000505 -0.003315 0.012362
4.60817 11.77435 7.48623 0.007649 -0.002076 0.040293
4.56474 5.82348 8.82917 0.003147 -0.005643 -0.016795
4.57857 16.74832 8.06295 -0.113830 0.198905 0.005669
2.58272 14.99258 5.68317 0.419748 0.843059 -0.314981
0.86656 14.93032 2.26671 -0.039900 0.022354 -0.061651
2.56423 4.50901 5.85666 0.003591 0.010511 -0.004298
0.64635 4.49324 2.34031 0.001805 0.004598 0.002247
2.78430 14.92856 0.50393 -0.015405 0.007403 0.047065
0.85346 15.27544 8.43481 0.057331 -0.346428 0.388700
2.56424 4.50025 0.44492 0.002272 0.002977 -0.000906
0.64980 4.55304 7.73750 0.001811 0.005808 0.001044
6.65771 14.98651 5.82508 0.094563 0.056725 0.014460
4.72458 14.97170 2.27234 -0.065517 0.039774 0.004790
6.39395 4.52125 5.86154 0.003545 0.003865 -0.005561
4.48135 4.50718 2.33981 0.002887 0.006581 0.004672
6.60637 14.94424 0.47093 -0.084568 0.019482 0.089892
4.55830 15.09949 8.04971 0.101572 0.258790 -0.027809
6.39601 4.49981 0.44337 0.001926 0.004277 -0.002337
4.47926 4.53642 7.74183 0.002922 0.002929 0.002809
0.09960 15.04881 1.61858 0.030468 -0.009088 0.029713
7.15394 4.43887 6.51408 0.000159 -0.000651 -0.001181
1.40503 4.40401 1.68867 0.000001 -0.002110 0.000878
2.01587 15.04457 1.15835 0.042482 -0.008822 -0.039637
0.72363 15.87649 7.66580 0.101563 -0.122715 -0.185339
7.15453 4.40873 1.09523 0.000447 -0.003365 -0.001609
1.41241 4.45690 7.08950 -0.000834 -0.002005 0.001694
7.29352 15.73957 5.77360 -0.109663 -0.036205 -0.092588
3.94597 15.07660 1.63144 0.042800 -0.022995 0.082083
3.32289 4.42478 6.51010 0.001231 -0.000183 -0.002895
5.23982 4.41589 1.68806 0.000311 -0.001116 0.000415
5.84860 15.04782 1.14244 0.056205 0.012359 -0.053964
3.32312 4.41185 1.09657 -0.000958 -0.001258 -0.000059
5.24056 4.44799 7.09118 -0.000678 -0.004085 0.001795
3.39437 18.98681 7.00894 -0.136460 1.620612 0.483196
3.44315 17.41326 6.98916 -0.267441 0.203531 0.128047
6.08611 17.21946 7.81192 -0.292857 -0.092574 0.026097
2.12761 17.24495 4.19879 -0.273664 -0.048438 -0.039913
4.15612 17.23588 9.52438 0.157695 -0.125139 0.081591
1.05339 16.82327 6.30535 0.115437 0.055251 -0.090744
3.33457 20.01199 7.17811 0.104231 -1.615834 -0.351452
4.32354 17.12301 5.07888 -0.632385 -0.941216 -0.108909
-----------------------------------------------------------------------------------
total drift: 0.063471 -0.001853 0.068488
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.4655580341 eV
energy without entropy= -445.3961445480 energy(sigma->0) = -445.44242021
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.929 0.061 1.714
3 0.725 0.925 0.057 1.707
4 0.723 0.933 0.062 1.719
5 0.704 0.922 0.170 1.797
6 0.711 0.928 0.153 1.792
7 0.726 0.939 0.059 1.724
8 0.707 0.914 0.148 1.769
9 0.726 0.939 0.060 1.725
10 0.706 0.916 0.148 1.771
11 0.594 0.871 0.436 1.901
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.922 0.057 1.704
15 0.723 0.918 0.060 1.701
16 0.716 0.913 0.153 1.782
17 0.706 0.903 0.179 1.788
18 0.727 0.918 0.056 1.701
19 0.706 0.917 0.149 1.772
20 0.726 0.914 0.055 1.695
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.930 0.061 1.714
24 0.724 0.924 0.057 1.705
25 0.723 0.934 0.063 1.720
26 0.705 0.920 0.173 1.798
27 0.712 0.912 0.151 1.775
28 0.726 0.939 0.059 1.724
29 0.706 0.914 0.148 1.769
30 0.728 0.930 0.058 1.716
31 0.706 0.915 0.148 1.769
32 0.725 0.928 0.057 1.710
33 0.723 0.929 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.715 0.913 0.154 1.782
37 0.707 0.909 0.174 1.790
38 0.726 0.920 0.056 1.702
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.627 0.950 0.482 2.058
43 1.242 2.939 0.005 4.186
44 1.247 2.937 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.235 2.965 0.008 4.207
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.188
51 1.243 2.945 0.009 4.198
52 1.246 2.937 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 2.933 0.009 4.191
56 1.238 2.971 0.005 4.214
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.139 0.006 0.000 0.145
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.142 0.006 0.000 0.148
67 0.135 0.006 0.000 0.141
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.134 0.006 0.000 0.140
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.118 0.005 0.000 0.124
74 1.018 2.055 0.007 3.080
75 1.475 3.746 0.006 5.226
76 1.474 3.751 0.006 5.231
77 1.475 3.747 0.006 5.227
78 1.470 3.747 0.003 5.220
79 1.472 3.717 0.005 5.195
80 1.485 3.674 0.003 5.161
--------------------------------------------------
tot 61.78 110.25 4.99 177.03
total amount of memory used by VASP MPI-rank0 810202. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9187. 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): 801.183
User time (sec): 799.447
System time (sec): 1.736
Elapsed time (sec): 801.273
Maximum memory used (kb): 1582708.
Average memory used (kb): N/A
Minor page faults: 171960
Major page faults: 0
Voluntary context switches: 8536