iterations/neb0_image08_iter7_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 09:26:49
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 0.062- 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 2.37
3 0.099 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.860 0.543 0.439- 51 1.64 6 2.36 27 2.37 18 2.38
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 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.345 0.656 0.521- 76 1.61 43 1.67 78 1.70 74 1.73 80 1.78
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 0.310 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 2.39
16 0.853 0.538 0.950- 55 1.67 7 2.35 17 2.38 37 2.40
17 0.104 0.542 0.821- 48 1.58 16 2.38 20 2.39 36 2.39
18 0.851 0.464 0.560- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.691- 18 2.38 38 2.38 15 2.39 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 1 2.38 22 2.38 31 2.38
25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.350 0.539 0.435- 43 1.65 6 2.36 27 2.37 38 2.37
27 0.606 0.543 0.314- 52 1.68 26 2.37 5 2.37 30 2.39
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 0.462 0.200- 25 2.34 7 2.37 28 2.37 27 2.39
31 0.596 0.230 0.314- 54 1.69 29 2.37 8 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 32 2.37 12 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 0.354 0.537 0.953- 47 1.67 28 2.35 37 2.39 17 2.39
37 0.601 0.541 0.819- 56 1.64 40 2.38 36 2.39 16 2.40
38 0.351 0.463 0.561- 23 2.36 26 2.37 40 2.38 20 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- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.596 0.662 0.742- 75 1.59 77 1.59 56 1.64 74 1.69
43 0.325 0.590 0.529- 26 1.65 11 1.67
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 0.590 0.047- 62 1.01 36 1.67
48 0.110 0.602 0.779- 63 1.02 17 1.58
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 0.870 0.592 0.538- 66 0.98 5 1.64
52 0.618 0.591 0.208- 67 1.01 27 1.68
53 0.834 0.179 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.02 16 1.67
56 0.595 0.597 0.743- 37 1.64 42 1.64
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 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.096 0.628 0.707- 48 1.02
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.953 0.622 0.535- 51 0.98
67 0.515 0.595 0.150- 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 0.106- 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 0.751 0.646- 79 1.00
74 0.455 0.688 0.638- 42 1.69 11 1.73
75 0.792 0.680 0.722- 42 1.59
76 0.285 0.682 0.392- 11 1.61
77 0.542 0.680 0.877- 42 1.59
78 0.142 0.664 0.581- 11 1.70
79 0.436 0.789 0.662- 73 1.00
80 0.554 0.676 0.467- 11 1.78
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)
0.849368930 0.307913680 0.062432110
0.850028090 0.385350970 0.444266710
0.099287590 0.307623730 0.192397380
0.099576130 0.383571950 0.317653920
0.859814400 0.542753070 0.438804780
0.102992420 0.537628310 0.305129130
0.847040030 0.459119800 0.066593160
0.845752220 0.229995600 0.442207440
0.099250230 0.458624160 0.191979770
0.095505210 0.229215110 0.313703610
0.344587070 0.655896510 0.520825700
0.850014890 0.308257970 0.565045460
0.849393950 0.384644640 0.938919640
0.099624000 0.309502040 0.694682780
0.100598750 0.388125740 0.813088170
0.852550650 0.537574760 0.950434880
0.103590050 0.542272660 0.821177100
0.851378570 0.464428840 0.560372860
0.845731290 0.229232560 0.942501560
0.101116110 0.466370640 0.690568920
0.095910770 0.230419240 0.814962970
0.349441480 0.307946740 0.062586560
0.350171870 0.384660670 0.443470520
0.599491390 0.308149600 0.192407210
0.600517900 0.384203020 0.317812570
0.349788430 0.539483620 0.434888130
0.606272950 0.542530720 0.313582310
0.353931570 0.458868420 0.068796200
0.345348150 0.229620570 0.442088150
0.601934060 0.461569570 0.199941340
0.595603210 0.229698280 0.313928530
0.348905200 0.307798710 0.564822470
0.351326940 0.384780740 0.939526380
0.599338270 0.308665840 0.693449180
0.600259720 0.386781870 0.811964620
0.353598550 0.537113630 0.953075780
0.600619500 0.541290850 0.819392220
0.351264090 0.463093040 0.560835470
0.345898880 0.229266980 0.942672760
0.601331590 0.464934850 0.690601670
0.595729820 0.229987700 0.814698750
0.595655390 0.661896590 0.742212550
0.325249370 0.590186870 0.529415310
0.113043150 0.589682670 0.208783100
0.334656750 0.178052380 0.540376140
0.084400370 0.177464170 0.215959180
0.363341310 0.589591300 0.046710200
0.110252170 0.601866620 0.778968970
0.334695810 0.177754810 0.041050880
0.084888940 0.179854960 0.713961280
0.870463850 0.591721270 0.538192410
0.617635470 0.591053710 0.208121830
0.834414390 0.178563580 0.540848510
0.584840470 0.178035970 0.215902500
0.861986120 0.590209010 0.043742540
0.594886600 0.596999860 0.742547870
0.834707910 0.177730280 0.040894090
0.584583320 0.179183380 0.714360600
0.012993150 0.594288460 0.149038450
0.933578380 0.175289850 0.601046540
0.183368740 0.173923800 0.155819630
0.263134900 0.594098200 0.107016690
0.096448800 0.627751400 0.707378650
0.933659900 0.174120620 0.101054800
0.184353330 0.176040320 0.654142950
0.952688600 0.621530350 0.534668580
0.515064310 0.595487720 0.150337370
0.433620830 0.174720480 0.600681240
0.683819870 0.174414770 0.155779680
0.763207900 0.594192460 0.105575130
0.433708920 0.174243430 0.101178820
0.683893190 0.175677940 0.654309140
0.443172740 0.750502140 0.646441970
0.455186670 0.687731680 0.638152120
0.791778270 0.679825200 0.721705570
0.285467900 0.682285510 0.391945810
0.542312510 0.680343690 0.877381890
0.141691500 0.663771810 0.581068820
0.435559000 0.789328920 0.662212350
0.553746950 0.676050720 0.466978310
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)
0.84936893 0.30791368 0.06243211
0.85002809 0.38535097 0.44426671
0.09928759 0.30762373 0.19239738
0.09957613 0.38357195 0.31765392
0.85981440 0.54275307 0.43880478
0.10299242 0.53762831 0.30512913
0.84704003 0.45911980 0.06659316
0.84575222 0.22999560 0.44220744
0.09925023 0.45862416 0.19197977
0.09550521 0.22921511 0.31370361
0.34458707 0.65589651 0.52082570
0.85001489 0.30825797 0.56504546
0.84939395 0.38464464 0.93891964
0.09962400 0.30950204 0.69468278
0.10059875 0.38812574 0.81308817
0.85255065 0.53757476 0.95043488
0.10359005 0.54227266 0.82117710
0.85137857 0.46442884 0.56037286
0.84573129 0.22923256 0.94250156
0.10111611 0.46637064 0.69056892
0.09591077 0.23041924 0.81496297
0.34944148 0.30794674 0.06258656
0.35017187 0.38466067 0.44347052
0.59949139 0.30814960 0.19240721
0.60051790 0.38420302 0.31781257
0.34978843 0.53948362 0.43488813
0.60627295 0.54253072 0.31358231
0.35393157 0.45886842 0.06879620
0.34534815 0.22962057 0.44208815
0.60193406 0.46156957 0.19994134
0.59560321 0.22969828 0.31392853
0.34890520 0.30779871 0.56482247
0.35132694 0.38478074 0.93952638
0.59933827 0.30866584 0.69344918
0.60025972 0.38678187 0.81196462
0.35359855 0.53711363 0.95307578
0.60061950 0.54129085 0.81939222
0.35126409 0.46309304 0.56083547
0.34589888 0.22926698 0.94267276
0.60133159 0.46493485 0.69060167
0.59572982 0.22998770 0.81469875
0.59565539 0.66189659 0.74221255
0.32524937 0.59018687 0.52941531
0.11304315 0.58968267 0.20878310
0.33465675 0.17805238 0.54037614
0.08440037 0.17746417 0.21595918
0.36334131 0.58959130 0.04671020
0.11025217 0.60186662 0.77896897
0.33469581 0.17775481 0.04105088
0.08488894 0.17985496 0.71396128
0.87046385 0.59172127 0.53819241
0.61763547 0.59105371 0.20812183
0.83441439 0.17856358 0.54084851
0.58484047 0.17803597 0.21590250
0.86198612 0.59020901 0.04374254
0.59488660 0.59699986 0.74254787
0.83470791 0.17773028 0.04089409
0.58458332 0.17918338 0.71436060
0.01299315 0.59428846 0.14903845
0.93357838 0.17528985 0.60104654
0.18336874 0.17392380 0.15581963
0.26313490 0.59409820 0.10701669
0.09644880 0.62775140 0.70737865
0.93365990 0.17412062 0.10105480
0.18435333 0.17604032 0.65414295
0.95268860 0.62153035 0.53466858
0.51506431 0.59548772 0.15033737
0.43362083 0.17472048 0.60068124
0.68381987 0.17441477 0.15577968
0.76320790 0.59419246 0.10557513
0.43370892 0.17424343 0.10117882
0.68389319 0.17567794 0.65430914
0.44317274 0.75050214 0.64644197
0.45518667 0.68773168 0.63815212
0.79177827 0.67982520 0.72170557
0.28546790 0.68228551 0.39194581
0.54231251 0.68034369 0.87738189
0.14169150 0.66377181 0.58106882
0.43555900 0.78932892 0.66221235
0.55374695 0.67605072 0.46697831
position of ions in cartesian coordinates (Angst):
6.50879905 7.79828344 0.67659301
6.51385026 9.75947574 4.81463385
0.76085073 7.79094011 2.08506043
0.76306184 9.71441992 3.44249812
6.58884373 13.74587280 4.75544149
0.78924121 13.61608210 3.30676372
6.49095245 11.62775988 0.72168739
6.48108384 5.82491456 4.79231700
0.76056444 11.61520720 2.08053468
0.73186597 5.80514772 3.39968758
2.64060518 16.61136619 5.64432353
6.51374910 7.80700300 6.12354456
6.50899078 9.74158708 10.17531626
0.76342867 7.83851057 7.52845790
0.77089828 9.82975012 8.81164790
6.53318089 13.61472589 10.30010991
0.79382091 13.73370584 8.89930974
6.52419912 11.76221769 6.07290638
6.48092345 5.80558966 10.21413446
0.77486286 11.81139610 7.48387493
0.73497382 5.83564376 8.83196560
2.67780501 7.79912073 0.67826682
2.68340206 9.74199306 4.80600533
4.59396247 7.80425840 2.08516696
4.60182872 9.73040253 3.44421745
2.68046372 13.66307006 4.71299574
4.64593024 13.74024152 3.39837302
2.71221301 11.62139338 0.74556231
2.64643741 5.81541648 4.79102422
4.61268090 11.68980324 2.16681629
4.56416696 5.81738458 3.40212510
2.67369544 7.79537169 6.12112796
2.69225347 9.74503398 10.18189166
4.59278910 7.81733280 7.51508906
4.59985026 9.79571500 8.79947170
2.70966105 13.60304722 10.32873003
4.60260729 13.70884033 8.87996653
2.69177185 11.72838695 6.07791981
2.65065771 5.80646139 10.21598980
4.60806411 11.77503300 7.48422985
4.56513718 5.82471449 8.82910218
4.56456682 16.76332542 8.04355038
2.49241845 14.94719071 5.73741136
0.86626096 14.93442124 2.26263674
2.56450814 4.50939019 5.85619673
0.64676848 4.49449306 2.34040578
2.78432079 14.93210718 0.50621058
0.84487340 15.24299439 8.44188926
2.56480746 4.50185387 0.44487906
0.65051244 4.55504269 7.73738402
6.67045153 14.98605123 5.83253108
4.73300237 14.96914447 2.25547038
6.39420091 4.52233694 5.86131592
4.48169101 4.50897458 2.33979153
6.60548584 14.94775143 0.47404928
4.55867550 15.11973785 8.04718433
6.39645019 4.50123262 0.44317989
4.47972044 4.53803412 7.74171156
0.09956781 15.05106840 1.61516843
7.15410448 4.43942580 6.51369763
1.40517299 4.40482894 1.68865784
2.01642905 15.04624983 1.15976769
0.73909680 15.89855751 7.66604635
7.15472918 4.40981365 1.09515714
1.41271800 4.45843235 7.08911723
7.30054801 15.74100195 5.79434242
3.94698931 15.08144109 1.62924517
3.32287978 4.42500582 6.50973878
5.24018005 4.41726335 1.68822489
5.84853846 15.04863708 1.14414513
3.32355482 4.41292396 1.09650118
5.24074190 4.44925464 7.09091827
3.39607702 19.00736730 7.00565970
3.48814097 17.41763007 6.91582044
6.06747606 17.21738898 7.82131091
2.18756906 17.27969928 4.24761865
4.15579500 17.23052036 9.50841566
1.08579613 16.81081761 6.29719388
3.33773217 19.99070209 7.17656741
4.24341825 17.12179574 5.06076536
--------------------------------------------------------------------------------------------------------
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 810231. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9216. 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 2366
Maximum index for augmentation-charges 4210 (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) : 0.2106107E+04 (-0.1160397E+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 = 23989.43407928
-Hartree energ DENC = -38163.04009536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.41829767
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00252169
eigenvalues EBANDS = -530.78975118
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2106.10736160 eV
energy without entropy = 2106.10988330 energy(sigma->0) = 2106.10820217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2243970E+04 (-0.2154945E+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 = 23989.43407928
-Hartree energ DENC = -38163.04009536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.41829767
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01462679
eigenvalues EBANDS = -2774.77730660
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.86304532 eV
energy without entropy = -137.87767212 energy(sigma->0) = -137.86792092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3273000E+03 (-0.3237312E+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 = 23989.43407928
-Hartree energ DENC = -38163.04009536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.41829767
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01808697
eigenvalues EBANDS = -3102.04462140
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.16307389 eV
energy without entropy = -465.14498692 energy(sigma->0) = -465.15704490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1276901E+02 (-0.1272150E+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 = 23989.43407928
-Hartree energ DENC = -38163.04009536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.41829767
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01656171
eigenvalues EBANDS = -3114.81515672
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.93208395 eV
energy without entropy = -477.91552224 energy(sigma->0) = -477.92656338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4838116E+00 (-0.4835442E+00)
number of electron 325.9999850 magnetization
augmentation part 12.2258322 magnetization
Broyden mixing:
rms(total) = 0.42910E+01 rms(broyden)= 0.42877E+01
rms(prec ) = 0.44788E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23989.43407928
-Hartree energ DENC = -38163.04009536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.41829767
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01646131
eigenvalues EBANDS = -3115.29906868
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.41589552 eV
energy without entropy = -478.39943420 energy(sigma->0) = -478.41040841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3080294E+02 (-0.1448662E+02)
number of electron 325.9999880 magnetization
augmentation part 9.4090194 magnetization
Broyden mixing:
rms(total) = 0.27093E+01 rms(broyden)= 0.27071E+01
rms(prec ) = 0.27634E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9075
0.9075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23989.43407928
-Hartree energ DENC = -38568.63312099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.78165396
PAW double counting = 19932.82323788 -19263.93695927
entropy T*S EENTRO = 0.01414002
eigenvalues EBANDS = -2698.97786144
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.61295636 eV
energy without entropy = -447.62709637 energy(sigma->0) = -447.61766970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.9022604E+00 (-0.2419082E+01)
number of electron 325.9999869 magnetization
augmentation part 9.1414864 magnetization
Broyden mixing:
rms(total) = 0.13356E+01 rms(broyden)= 0.13333E+01
rms(prec ) = 0.14033E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0100
1.2180 0.8019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23989.43407928
-Hartree energ DENC = -38615.06104811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.65064515
PAW double counting = 26965.69358546 -26296.72188009
entropy T*S EENTRO = -0.00591235
eigenvalues EBANDS = -2655.58203951
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.71069597 eV
energy without entropy = -446.70478362 energy(sigma->0) = -446.70872519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) :-0.4640889E+00 (-0.7227699E+00)
number of electron 325.9999883 magnetization
augmentation part 8.9779372 magnetization
Broyden mixing:
rms(total) = 0.98399E+00 rms(broyden)= 0.98071E+00
rms(prec ) = 0.10571E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0249
1.2859 1.2859 0.5030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23989.43407928
-Hartree energ DENC = -38626.07171236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.47268882
PAW double counting = 31022.80140632 -30353.59081204
entropy T*S EENTRO = 0.01028117
eigenvalues EBANDS = -2648.11259024
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.17478486 eV
energy without entropy = -447.18506603 energy(sigma->0) = -447.17821191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.1992285E+01 (-0.2139225E+00)
number of electron 325.9999879 magnetization
augmentation part 9.1734370 magnetization
Broyden mixing:
rms(total) = 0.39421E+00 rms(broyden)= 0.39403E+00
rms(prec ) = 0.41587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2017
2.1805 1.0468 1.0468 0.5327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23989.43407928
-Hartree energ DENC = -38638.04263984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.65222432
PAW double counting = 33032.09473815 -32362.61302770
entropy T*S EENTRO = -0.04320560
eigenvalues EBANDS = -2635.54654219
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.18249938 eV
energy without entropy = -445.13929378 energy(sigma->0) = -445.16809751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.4905642E+00 (-0.5535157E+00)
number of electron 325.9999866 magnetization
augmentation part 9.4945225 magnetization
Broyden mixing:
rms(total) = 0.70241E+00 rms(broyden)= 0.69830E+00
rms(prec ) = 0.79214E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0673
2.3205 0.9979 0.9979 0.5102 0.5102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23989.43407928
-Hartree energ DENC = -38666.23671214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.10073945
PAW double counting = 34790.43609943 -34120.89311215
entropy T*S EENTRO = 0.00683572
eigenvalues EBANDS = -2610.40286733
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67306354 eV
energy without entropy = -445.67989927 energy(sigma->0) = -445.67534212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) : 0.4748220E+00 (-0.2288394E+00)
number of electron 325.9999878 magnetization
augmentation part 9.1507356 magnetization
Broyden mixing:
rms(total) = 0.29878E+00 rms(broyden)= 0.29094E+00
rms(prec ) = 0.33366E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0077
2.3076 1.0773 1.0773 0.6570 0.4637 0.4637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23989.43407928
-Hartree energ DENC = -38672.72523063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83479540
PAW double counting = 35197.21849016 -34527.86020726
entropy T*S EENTRO = -0.03083719
eigenvalues EBANDS = -2603.95120553
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.19824156 eV
energy without entropy = -445.16740438 energy(sigma->0) = -445.18796250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.6293077E-01 (-0.2008602E+00)
number of electron 325.9999870 magnetization
augmentation part 9.3417806 magnetization
Broyden mixing:
rms(total) = 0.39478E+00 rms(broyden)= 0.39206E+00
rms(prec ) = 0.44906E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0492
2.3034 1.4740 0.9008 0.9008 0.9343 0.4584 0.3727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23989.43407928
-Hartree energ DENC = -38674.45083775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82070300
PAW double counting = 35076.64758330 -34407.23913733
entropy T*S EENTRO = -0.03694717
eigenvalues EBANDS = -2602.31848987
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26117233 eV
energy without entropy = -445.22422516 energy(sigma->0) = -445.24885661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.9722015E-01 (-0.9906997E-01)
number of electron 325.9999877 magnetization
augmentation part 9.1806340 magnetization
Broyden mixing:
rms(total) = 0.12393E+00 rms(broyden)= 0.11829E+00
rms(prec ) = 0.13395E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0668
2.2067 2.2067 0.9357 0.9357 0.6658 0.6658 0.6078 0.3102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23989.43407928
-Hartree energ DENC = -38675.23685531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00350944
PAW double counting = 35020.09608243 -34350.67562095
entropy T*S EENTRO = -0.04645943
eigenvalues EBANDS = -2601.62056185
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16395218 eV
energy without entropy = -445.11749275 energy(sigma->0) = -445.14846570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2814891E-01 (-0.5129532E-02)
number of electron 325.9999878 magnetization
augmentation part 9.1604506 magnetization
Broyden mixing:
rms(total) = 0.17188E+00 rms(broyden)= 0.17152E+00
rms(prec ) = 0.19545E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0936
2.4610 2.4610 0.9269 0.9269 0.7839 0.7839 0.6350 0.5380 0.3261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23989.43407928
-Hartree energ DENC = -38676.38921388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11676718
PAW double counting = 34944.53460594 -34275.07902388
entropy T*S EENTRO = -0.03780294
eigenvalues EBANDS = -2600.65338699
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.19210109 eV
energy without entropy = -445.15429815 energy(sigma->0) = -445.17950011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.2019305E-01 (-0.8112000E-02)
number of electron 325.9999875 magnetization
augmentation part 9.2257896 magnetization
Broyden mixing:
rms(total) = 0.44097E-01 rms(broyden)= 0.40934E-01
rms(prec ) = 0.49008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1269
2.8253 2.4187 0.7724 0.7724 0.9417 0.9417 0.8787 0.8787 0.5115 0.3283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23989.43407928
-Hartree energ DENC = -38677.08750545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14140038
PAW double counting = 34848.47869796 -34178.99818646
entropy T*S EENTRO = -0.06282621
eigenvalues EBANDS = -2599.95944175
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.17190804 eV
energy without entropy = -445.10908184 energy(sigma->0) = -445.15096597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.5056556E-02 (-0.1477050E-02)
number of electron 325.9999875 magnetization
augmentation part 9.2167336 magnetization
Broyden mixing:
rms(total) = 0.10343E-01 rms(broyden)= 0.10324E-01
rms(prec ) = 0.13343E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0839
2.7084 2.4514 1.0926 1.0174 1.0174 0.7488 0.7488 0.6507 0.6507 0.5078
0.3284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23989.43407928
-Hartree energ DENC = -38677.22275001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18456958
PAW double counting = 34816.59663781 -34147.10791950
entropy T*S EENTRO = -0.06102576
eigenvalues EBANDS = -2599.88243021
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.17696460 eV
energy without entropy = -445.11593884 energy(sigma->0) = -445.15662268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1211786E-02 (-0.1852062E-03)
number of electron 325.9999875 magnetization
augmentation part 9.2234805 magnetization
Broyden mixing:
rms(total) = 0.22352E-01 rms(broyden)= 0.22304E-01
rms(prec ) = 0.26524E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1004
2.8871 2.3695 1.2863 0.9983 0.9983 0.8335 0.8335 0.8039 0.6766 0.6766
0.5127 0.3284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23989.43407928
-Hartree energ DENC = -38677.09414942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17663914
PAW double counting = 34808.93397631 -34139.44684014
entropy T*S EENTRO = -0.06223680
eigenvalues EBANDS = -2600.00151896
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.17817638 eV
energy without entropy = -445.11593959 energy(sigma->0) = -445.15743078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2416
total energy-change (2. order) :-0.1817295E-02 (-0.5196837E-03)
number of electron 325.9999876 magnetization
augmentation part 9.2088099 magnetization
Broyden mixing:
rms(total) = 0.27168E-01 rms(broyden)= 0.26849E-01
rms(prec ) = 0.31032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1544
3.0067 2.2274 2.2274 1.0770 1.0770 0.7922 0.7922 0.7753 0.7753 0.7125
0.7125 0.5038 0.3285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23989.43407928
-Hartree energ DENC = -38676.89829876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18877487
PAW double counting = 34803.98598943 -34134.50324642
entropy T*S EENTRO = -0.05763816
eigenvalues EBANDS = -2600.21152812
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.17999368 eV
energy without entropy = -445.12235552 energy(sigma->0) = -445.16078096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.2219129E-02 (-0.1224393E-03)
number of electron 325.9999876 magnetization
augmentation part 9.2133961 magnetization
Broyden mixing:
rms(total) = 0.11987E-01 rms(broyden)= 0.11975E-01
rms(prec ) = 0.13797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1927
3.2108 2.4874 2.4874 0.8292 0.8292 0.9888 0.9888 0.9991 0.7546 0.7546
0.7668 0.7668 0.5065 0.3285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23989.43407928
-Hartree energ DENC = -38676.72668861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19455204
PAW double counting = 34799.25988680 -34129.78035842
entropy T*S EENTRO = -0.05900024
eigenvalues EBANDS = -2600.38655786
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.18221281 eV
energy without entropy = -445.12321257 energy(sigma->0) = -445.16254606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.1850543E-02 (-0.1037870E-03)
number of electron 325.9999875 magnetization
augmentation part 9.2194516 magnetization
Broyden mixing:
rms(total) = 0.74621E-02 rms(broyden)= 0.72782E-02
rms(prec ) = 0.85532E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1984
3.5834 2.4475 2.4475 1.1171 1.0453 1.0453 0.8629 0.8629 0.8207 0.8207
0.3285 0.5057 0.6776 0.6776 0.7332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23989.43407928
-Hartree energ DENC = -38676.48445100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18765699
PAW double counting = 34791.24559059 -34121.76423355
entropy T*S EENTRO = -0.06065605
eigenvalues EBANDS = -2600.62392382
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.18406335 eV
energy without entropy = -445.12340730 energy(sigma->0) = -445.16384467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.9246768E-03 (-0.5914355E-04)
number of electron 325.9999876 magnetization
augmentation part 9.2156345 magnetization
Broyden mixing:
rms(total) = 0.72732E-02 rms(broyden)= 0.72125E-02
rms(prec ) = 0.83034E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2491
3.9662 2.6927 2.4155 1.3815 1.3815 0.8672 0.8672 0.8478 0.8478 0.3285
0.8513 0.8513 0.5067 0.6967 0.6967 0.7871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23989.43407928
-Hartree energ DENC = -38676.37063585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19154073
PAW double counting = 34794.60845845 -34125.12606016
entropy T*S EENTRO = -0.05941864
eigenvalues EBANDS = -2600.74482604
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.18498803 eV
energy without entropy = -445.12556938 energy(sigma->0) = -445.16518181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.5355953E-03 (-0.2948811E-04)
number of electron 325.9999875 magnetization
augmentation part 9.2186194 magnetization
Broyden mixing:
rms(total) = 0.38564E-02 rms(broyden)= 0.37687E-02
rms(prec ) = 0.43559E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3539
5.3517 2.8076 2.3483 1.9731 0.9799 0.9799 0.8165 0.8165 1.0331 1.0331
0.9466 0.9466 0.3285 0.6842 0.6842 0.7791 0.5067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23989.43407928
-Hartree energ DENC = -38676.27349335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19210370
PAW double counting = 34799.82068278 -34130.33756956
entropy T*S EENTRO = -0.06032299
eigenvalues EBANDS = -2600.84287768
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.18552362 eV
energy without entropy = -445.12520063 energy(sigma->0) = -445.16541596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.3863513E-03 (-0.8143742E-05)
number of electron 325.9999875 magnetization
augmentation part 9.2189689 magnetization
Broyden mixing:
rms(total) = 0.53103E-02 rms(broyden)= 0.53021E-02
rms(prec ) = 0.60340E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3824
6.0960 2.8304 2.2890 2.2890 1.1773 1.1773 0.8255 0.8255 0.9298 0.9298
0.8562 0.8562 0.3285 0.8850 0.5066 0.6854 0.6854 0.7100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23989.43407928
-Hartree energ DENC = -38676.15212058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19158092
PAW double counting = 34801.74414619 -34132.26083015
entropy T*S EENTRO = -0.06054066
eigenvalues EBANDS = -2600.96409917
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.18590997 eV
energy without entropy = -445.12536931 energy(sigma->0) = -445.16572975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.8345534E-04 (-0.2931008E-05)
number of electron 325.9999875 magnetization
augmentation part 9.2182649 magnetization
Broyden mixing:
rms(total) = 0.30296E-02 rms(broyden)= 0.30250E-02
rms(prec ) = 0.34698E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3905
6.5385 2.8216 2.3014 2.3014 1.1374 1.1374 1.0844 1.0844 0.8235 0.8235
0.8934 0.8934 0.3285 0.8955 0.5067 0.7012 0.7012 0.7232 0.7232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23989.43407928
-Hartree energ DENC = -38676.08904176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19032008
PAW double counting = 34801.78133817 -34132.29839350
entropy T*S EENTRO = -0.06035535
eigenvalues EBANDS = -2601.02581456
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.18599343 eV
energy without entropy = -445.12563808 energy(sigma->0) = -445.16587498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.6520399E-04 (-0.4068927E-05)
number of electron 325.9999876 magnetization
augmentation part 9.2170354 magnetization
Broyden mixing:
rms(total) = 0.12911E-02 rms(broyden)= 0.12304E-02
rms(prec ) = 0.13792E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4199
7.0455 2.7078 2.4429 2.4429 1.6096 1.0627 1.0627 0.3285 0.8347 0.8347
0.9852 0.9852 0.8216 0.8216 1.0070 0.5067 0.6854 0.6854 0.8135 0.7153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23989.43407928
-Hartree energ DENC = -38676.04922292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19047518
PAW double counting = 34802.11338569 -34132.63077829
entropy T*S EENTRO = -0.05997014
eigenvalues EBANDS = -2601.06590165
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.18605863 eV
energy without entropy = -445.12608849 energy(sigma->0) = -445.16606859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.5852031E-04 (-0.5476157E-06)
number of electron 325.9999876 magnetization
augmentation part 9.2169213 magnetization
Broyden mixing:
rms(total) = 0.12976E-02 rms(broyden)= 0.12948E-02
rms(prec ) = 0.14713E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4489
7.3952 2.9752 2.6396 2.4353 1.7047 1.0324 1.0324 1.2949 0.8492 0.8492
0.8637 0.8637 0.9796 0.9796 0.3285 0.5067 0.8213 0.8213 0.6870 0.6870
0.6809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23989.43407928
-Hartree energ DENC = -38676.01020497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19053847
PAW double counting = 34802.26763660 -34132.78512916
entropy T*S EENTRO = -0.05993036
eigenvalues EBANDS = -2601.10498122
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.18611715 eV
energy without entropy = -445.12618680 energy(sigma->0) = -445.16614037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.3648373E-04 (-0.2692728E-06)
number of electron 325.9999876 magnetization
augmentation part 9.2169206 magnetization
Broyden mixing:
rms(total) = 0.12123E-02 rms(broyden)= 0.12122E-02
rms(prec ) = 0.13921E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4649
7.5143 2.9999 2.5992 2.5992 2.0547 1.2841 1.0527 1.0527 1.0426 1.0426
0.8405 0.8405 0.8735 0.8735 0.9366 0.9366 0.3285 0.5067 0.6866 0.6866
0.7704 0.7056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23989.43407928
-Hartree energ DENC = -38675.96809085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18991406
PAW double counting = 34802.35307090 -34132.87041242
entropy T*S EENTRO = -0.05994061
eigenvalues EBANDS = -2601.14664820
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.18615364 eV
energy without entropy = -445.12621303 energy(sigma->0) = -445.16617343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1800601E-04 (-0.5763949E-06)
number of electron 325.9999876 magnetization
augmentation part 9.2173980 magnetization
Broyden mixing:
rms(total) = 0.37279E-03 rms(broyden)= 0.34633E-03
rms(prec ) = 0.40171E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4902
7.6704 3.5243 2.5512 2.5512 2.3874 1.3129 1.3129 1.0580 1.0580 0.3285
0.8429 0.8429 0.8632 0.8632 0.9820 0.9820 0.8802 0.8802 0.5067 0.6876
0.6876 0.8059 0.6962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23989.43407928
-Hartree energ DENC = -38675.94072291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18942524
PAW double counting = 34801.76799636 -34132.28521023
entropy T*S EENTRO = -0.06008314
eigenvalues EBANDS = -2601.17353044
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.18617164 eV
energy without entropy = -445.12608850 energy(sigma->0) = -445.16614393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1098182E-04 (-0.1484698E-06)
number of electron 325.9999875 magnetization
augmentation part 9.2175342 magnetization
Broyden mixing:
rms(total) = 0.73500E-03 rms(broyden)= 0.73264E-03
rms(prec ) = 0.83506E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4871
7.7413 3.5739 2.6488 2.3444 2.3444 1.4773 1.4773 1.0850 1.0850 1.0918
1.0918 0.3285 0.8397 0.8397 0.8630 0.8630 0.9198 0.9198 0.5067 0.6870
0.6870 0.7928 0.7928 0.6907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23989.43407928
-Hartree energ DENC = -38675.91810268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18911624
PAW double counting = 34801.65311499 -34132.17030847
entropy T*S EENTRO = -0.06011512
eigenvalues EBANDS = -2601.19584106
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.18618262 eV
energy without entropy = -445.12606750 energy(sigma->0) = -445.16614425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3297991E-05 (-0.1387819E-06)
number of electron 325.9999875 magnetization
augmentation part 9.2175342 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23989.43407928
-Hartree energ DENC = -38675.90747772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18921141
PAW double counting = 34801.72846924 -34132.24572035
entropy T*S EENTRO = -0.06004507
eigenvalues EBANDS = -2601.20657692
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.18618592 eV
energy without entropy = -445.12614086 energy(sigma->0) = -445.16617090
--------------------------------------------------------------------------------------------------------
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 -89.8186 2 -89.8332 3 -89.8134 4 -89.8160 5 -89.9316
6 -89.9071 7 -89.6874 8 -90.1646 9 -89.6847 10 -90.1569
11 -90.2476 12 -89.7872 13 -89.8343 14 -89.8173 15 -89.9155
16 -90.0723 17 -90.0639 18 -89.8108 19 -90.1491 20 -89.8536
21 -90.1638 22 -89.8176 23 -89.8416 24 -89.8191 25 -89.8014
26 -89.9903 27 -90.0238 28 -89.6877 29 -90.1666 30 -89.7275
31 -90.1621 32 -89.7887 33 -89.8396 34 -89.7999 35 -89.8781
36 -90.0633 37 -90.2432 38 -89.8338 39 -90.1493 40 -89.8751
41 -90.1617 42 -90.3348 43 -76.4963 44 -76.7323 45 -76.9436
46 -76.9436 47 -76.7103 48 -76.4338 49 -76.9454 50 -76.9509
51 -76.3663 52 -76.7860 53 -76.9386 54 -76.9455 55 -76.7275
56 -76.6626 57 -76.9468 58 -76.9407 59 -39.9299 60 -40.2554
61 -40.2821 62 -39.8274 63 -39.6560 64 -40.2791 65 -40.2555
66 -40.0924 67 -39.9270 68 -40.2641 69 -40.2800 70 -39.8361
71 -40.2807 72 -40.2488 73 -37.4499 74 -68.7013 75 -80.6190
76 -79.6448 77 -80.5513 78 -80.3509 79 -77.8100 80 -79.8069
E-fermi : -0.8339 XC(G=0): -5.5269 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0554 2.00000
2 -24.6368 2.00000
3 -24.5282 2.00000
4 -23.9680 2.00000
5 -23.1838 2.00000
6 -21.9802 2.00000
7 -21.6832 2.00000
8 -21.6397 2.00000
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10 -21.1544 2.00000
11 -21.1528 2.00000
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14 -20.9938 2.00000
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16 -20.7150 2.00000
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18 -20.6549 2.00000
19 -20.6241 2.00000
20 -20.5530 2.00000
21 -20.4833 2.00000
22 -20.3672 2.00000
23 -15.4703 2.00000
24 -12.3364 2.00000
25 -11.6552 2.00000
26 -11.3403 2.00000
27 -11.2632 2.00000
28 -10.9506 2.00000
29 -10.8758 2.00000
30 -10.7119 2.00000
31 -10.5820 2.00000
32 -10.4422 2.00000
33 -10.3950 2.00000
34 -10.3002 2.00000
35 -10.2663 2.00000
36 -10.2106 2.00000
37 -10.1378 2.00000
38 -10.0508 2.00000
39 -10.0271 2.00000
40 -9.9988 2.00000
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51 -8.8240 2.00000
52 -8.6804 2.00000
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55 -8.3182 2.00000
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63 -7.5618 2.00000
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67 -6.9787 2.00000
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70 -6.8582 2.00000
71 -6.8367 2.00000
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81 -5.8667 2.00000
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86 -5.6615 2.00000
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96 -4.9736 2.00000
97 -4.9657 2.00000
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100 -4.8683 2.00000
101 -4.7638 2.00000
102 -4.7250 2.00000
103 -4.6897 2.00000
104 -4.6862 2.00000
105 -4.6455 2.00000
106 -4.6135 2.00000
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109 -4.5136 2.00000
110 -4.4878 2.00000
111 -4.4219 2.00000
112 -4.3922 2.00000
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114 -4.3170 2.00000
115 -4.2937 2.00000
116 -4.2041 2.00000
117 -4.0900 2.00000
118 -4.0828 2.00000
119 -4.0614 2.00000
120 -4.0490 2.00000
121 -4.0279 2.00000
122 -3.9246 2.00000
123 -3.8839 2.00000
124 -3.8599 2.00000
125 -3.7761 2.00000
126 -3.6986 2.00000
127 -3.6684 2.00000
128 -3.6636 2.00000
129 -3.5884 2.00000
130 -3.4958 2.00000
131 -3.4758 2.00000
132 -3.4556 2.00000
133 -3.4156 2.00000
134 -3.3885 2.00000
135 -3.1645 2.00000
136 -3.1334 2.00000
137 -3.0598 2.00000
138 -2.6191 2.00000
139 -2.5991 2.00000
140 -2.5426 2.00000
141 -2.4165 2.00000
142 -2.3335 2.00000
143 -2.3082 2.00000
144 -2.2976 2.00000
145 -2.2767 2.00000
146 -2.2509 2.00000
147 -2.2172 2.00000
148 -2.2165 2.00000
149 -2.1902 2.00000
150 -2.1560 2.00000
151 -2.0519 2.00000
152 -2.0343 2.00000
153 -2.0131 2.00000
154 -1.9584 2.00000
155 -1.9361 2.00000
156 -1.9219 2.00000
157 -1.8218 2.00000
158 -1.7281 2.00000
159 -1.5942 2.00000
160 -1.4137 2.00033
161 -1.0748 2.07078
162 -0.9010 1.53358
163 -0.8173 0.86002
164 -0.5826 -0.07062
165 0.3336 -0.00000
166 0.6529 -0.00000
167 0.6623 -0.00000
168 0.7253 -0.00000
169 0.7285 -0.00000
170 0.7324 -0.00000
171 0.9015 -0.00000
172 0.9427 -0.00000
173 0.9901 -0.00000
174 1.0074 -0.00000
175 1.0989 -0.00000
176 1.2061 -0.00000
177 1.2565 -0.00000
178 1.3941 -0.00000
179 1.5922 -0.00000
180 1.6403 -0.00000
181 1.7235 -0.00000
182 1.7371 -0.00000
183 2.0802 -0.00000
184 2.0959 -0.00000
185 2.1617 -0.00000
186 2.2431 -0.00000
187 2.2522 -0.00000
188 2.3135 -0.00000
189 2.4188 -0.00000
190 2.4507 -0.00000
191 2.4939 -0.00000
192 2.5036 -0.00000
193 2.5392 -0.00000
194 2.5662 -0.00000
195 2.6348 -0.00000
196 2.8158 -0.00000
197 2.8320 -0.00000
198 2.8904 -0.00000
199 3.0182 -0.00000
200 3.1139 -0.00000
201 3.1860 -0.00000
202 3.2013 -0.00000
203 3.2175 -0.00000
204 3.2515 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0539 2.00000
2 -24.6365 2.00000
3 -24.5285 2.00000
4 -23.9678 2.00000
5 -23.1827 2.00000
6 -21.9794 2.00000
7 -21.5270 2.00000
8 -21.5243 2.00000
9 -21.4933 2.00000
10 -21.4912 2.00000
11 -21.4174 2.00000
12 -21.3805 2.00000
13 -20.8353 2.00000
14 -20.8330 2.00000
15 -20.7963 2.00000
16 -20.7933 2.00000
17 -20.7057 2.00000
18 -20.6356 2.00000
19 -20.5743 2.00000
20 -20.5536 2.00000
21 -20.5122 2.00000
22 -20.4697 2.00000
23 -15.4693 2.00000
24 -11.8082 2.00000
25 -11.8027 2.00000
26 -11.1814 2.00000
27 -11.1717 2.00000
28 -10.9482 2.00000
29 -10.9220 2.00000
30 -10.8027 2.00000
31 -10.7960 2.00000
32 -10.7013 2.00000
33 -10.6405 2.00000
34 -10.5160 2.00000
35 -10.4967 2.00000
36 -10.3111 2.00000
37 -10.2769 2.00000
38 -10.2695 2.00000
39 -10.2530 2.00000
40 -9.7209 2.00000
41 -9.7111 2.00000
42 -9.6367 2.00000
43 -9.5638 2.00000
44 -9.5395 2.00000
45 -9.4384 2.00000
46 -9.3703 2.00000
47 -9.3640 2.00000
48 -9.3345 2.00000
49 -9.3092 2.00000
50 -8.6664 2.00000
51 -8.6527 2.00000
52 -8.6341 2.00000
53 -8.4394 2.00000
54 -8.4258 2.00000
55 -8.3511 2.00000
56 -8.2372 2.00000
57 -8.0404 2.00000
58 -7.8049 2.00000
59 -7.7055 2.00000
60 -7.5126 2.00000
61 -7.5050 2.00000
62 -7.4259 2.00000
63 -7.4034 2.00000
64 -7.3142 2.00000
65 -7.1928 2.00000
66 -7.0128 2.00000
67 -6.8532 2.00000
68 -6.8231 2.00000
69 -6.7954 2.00000
70 -6.6984 2.00000
71 -6.6220 2.00000
72 -6.5001 2.00000
73 -6.4159 2.00000
74 -6.3075 2.00000
75 -6.1624 2.00000
76 -6.0321 2.00000
77 -6.0031 2.00000
78 -5.9223 2.00000
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80 -5.8377 2.00000
81 -5.8162 2.00000
82 -5.7315 2.00000
83 -5.6593 2.00000
84 -5.6015 2.00000
85 -5.5297 2.00000
86 -5.4992 2.00000
87 -5.4701 2.00000
88 -5.4321 2.00000
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90 -5.3796 2.00000
91 -5.3387 2.00000
92 -5.3295 2.00000
93 -5.2446 2.00000
94 -5.1781 2.00000
95 -5.1323 2.00000
96 -5.0956 2.00000
97 -5.0155 2.00000
98 -4.9990 2.00000
99 -4.9692 2.00000
100 -4.9028 2.00000
101 -4.8914 2.00000
102 -4.8689 2.00000
103 -4.8561 2.00000
104 -4.8113 2.00000
105 -4.7530 2.00000
106 -4.6728 2.00000
107 -4.6183 2.00000
108 -4.5613 2.00000
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110 -4.4948 2.00000
111 -4.4779 2.00000
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113 -4.3762 2.00000
114 -4.3397 2.00000
115 -4.3058 2.00000
116 -4.2747 2.00000
117 -4.2621 2.00000
118 -4.1813 2.00000
119 -4.1474 2.00000
120 -4.0345 2.00000
121 -4.0071 2.00000
122 -3.9964 2.00000
123 -3.9211 2.00000
124 -3.8957 2.00000
125 -3.8806 2.00000
126 -3.8517 2.00000
127 -3.8165 2.00000
128 -3.7768 2.00000
129 -3.7492 2.00000
130 -3.6276 2.00000
131 -3.6071 2.00000
132 -3.3701 2.00000
133 -3.3255 2.00000
134 -3.3142 2.00000
135 -3.2961 2.00000
136 -3.2366 2.00000
137 -3.2097 2.00000
138 -3.0979 2.00000
139 -3.0631 2.00000
140 -3.0393 2.00000
141 -3.0167 2.00000
142 -2.9824 2.00000
143 -2.8910 2.00000
144 -2.8646 2.00000
145 -2.6220 2.00000
146 -2.5407 2.00000
147 -2.3139 2.00000
148 -2.3054 2.00000
149 -2.2636 2.00000
150 -2.1949 2.00000
151 -2.1737 2.00000
152 -2.1427 2.00000
153 -2.1067 2.00000
154 -2.0356 2.00000
155 -2.0124 2.00000
156 -2.0088 2.00000
157 -1.9970 2.00000
158 -1.8843 2.00000
159 -1.8454 2.00000
160 -1.8120 2.00000
161 -1.7901 2.00000
162 -1.6577 2.00000
163 -1.6543 2.00000
164 -0.8187 0.87124
165 0.4036 -0.00000
166 0.4227 -0.00000
167 0.8661 -0.00000
168 0.8702 -0.00000
169 1.5480 -0.00000
170 1.5876 -0.00000
171 1.6182 -0.00000
172 1.6472 -0.00000
173 1.6738 -0.00000
174 1.6900 -0.00000
175 1.8015 -0.00000
176 1.8205 -0.00000
177 1.9822 -0.00000
178 2.0128 -0.00000
179 2.2291 -0.00000
180 2.2323 -0.00000
181 2.2673 -0.00000
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183 2.3803 -0.00000
184 2.3950 -0.00000
185 2.3968 -0.00000
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188 2.4615 -0.00000
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190 2.6304 -0.00000
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200 3.5147 -0.00000
201 3.5471 -0.00000
202 3.5612 -0.00000
203 3.6196 -0.00000
204 3.6672 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.0548 2.00000
2 -24.6363 2.00000
3 -24.5278 2.00000
4 -23.9678 2.00000
5 -23.1833 2.00000
6 -21.9798 2.00000
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140 -2.7508 2.00000
141 -2.6762 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30159.32045-35830.89939 29660.94742 107.99793 14.41722 11.27881
Hartree 34556.40104-29462.73383 33582.21119 39.39460 32.03495 29.47299
E(xc) -1328.38272 -1329.94844 -1327.66259 0.28709 -0.08901 -0.24098
Local -68977.99676 61027.50988-67463.12679 -144.28956 -50.67954 -51.30078
n-local 891.11954 908.75434 909.67792 -0.27585 -0.53095 3.06594
augment -22.22561 -20.63224 -24.60260 -0.45596 0.14739 1.24393
Kinetic 4574.55845 4544.18957 4501.24804 -5.10097 5.88416 6.35723
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6489558 -19.2034738 -16.7507550 -2.4427131 1.1842176 -0.1228616
in kB -2.0178612 -14.6283843 -12.7600081 -1.8607543 0.9020863 -0.0935907
external PRESSURE = -9.8020845 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.404E+02 -.876E+02 0.309E+02 -.455E+02 0.887E+02 -.353E+02 0.511E+01 -.104E+01 0.445E+01 0.201E-04 0.758E-04 0.343E-04
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.813E+00 -.468E+01 -.133E-04 0.353E-04 -.223E-04
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.867E+00 0.471E+01 -.105E-04 -.731E-04 -.636E-06
0.395E+02 -.852E+02 -.283E+02 -.445E+02 0.862E+02 0.326E+02 0.495E+01 -.101E+01 -.433E+01 0.312E-04 0.976E-04 0.222E-05
0.153E+02 -.110E+03 0.132E+02 -.157E+02 0.114E+03 -.174E+02 0.697E+00 -.452E+01 0.498E+01 0.110E-03 0.929E-04 0.325E-04
-.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.878E+00 -.470E+01 -.294E-04 -.696E-04 -.395E-05
-.412E+02 0.110E+03 0.301E+02 0.465E+02 -.111E+03 -.348E+02 -.528E+01 0.906E+00 0.464E+01 -.241E-04 0.329E-04 0.250E-04
-.271E+02 -.122E+03 0.223E+02 0.320E+02 0.128E+03 -.226E+02 -.496E+01 -.621E+01 0.106E+00 0.208E-04 0.167E-03 0.643E-04
0.380E+02 -.847E+02 0.289E+02 -.432E+02 0.857E+02 -.332E+02 0.521E+01 -.101E+01 0.429E+01 0.624E-05 0.952E-04 0.335E-04
-.414E+02 0.111E+03 -.312E+02 0.467E+02 -.111E+03 0.359E+02 -.528E+01 0.827E+00 -.470E+01 -.131E-04 0.299E-04 -.218E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.880E+00 0.470E+01 -.141E-04 -.737E-04 -.254E-05
0.325E+02 -.845E+02 -.320E+02 -.373E+02 0.854E+02 0.364E+02 0.482E+01 -.913E+00 -.438E+01 0.215E-04 0.841E-04 -.211E-04
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.530E+01 0.860E+00 -.470E+01 -.228E-04 -.740E-04 0.450E-06
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.351E+02 -.527E+01 0.852E+00 0.466E+01 -.307E-04 0.332E-04 0.250E-04
-.314E+00 -.624E+02 0.865E+01 0.570E+00 0.572E+02 -.959E+01 -.352E+00 0.607E+01 0.112E+01 0.128E-04 -.372E-03 -.251E-05
0.268E+02 -.579E+03 -.749E+02 -.325E+02 0.594E+03 0.745E+02 0.511E+01 -.148E+02 0.125E+01 0.171E-03 -.316E-03 0.212E-03
-.214E+03 -.813E+03 -.674E+02 0.260E+03 0.829E+03 0.606E+02 -.451E+02 -.152E+02 0.672E+01 -.126E-02 0.318E-03 -.912E-03
0.124E+03 -.839E+03 0.359E+03 -.136E+03 0.860E+03 -.398E+03 0.105E+02 -.214E+02 0.386E+02 0.725E-03 0.127E-04 0.177E-02
0.521E+02 -.803E+03 -.331E+03 -.648E+02 0.819E+03 0.375E+03 0.126E+02 -.155E+02 -.438E+02 -.478E-03 0.173E-03 -.229E-02
0.200E+03 -.762E+03 -.291E+02 -.228E+03 0.775E+03 0.382E+02 0.277E+02 -.121E+02 -.869E+01 0.132E-02 0.782E-03 0.512E-03
0.208E+02 -.833E+03 -.405E+02 -.236E+02 0.876E+03 0.479E+02 0.280E+01 -.444E+02 -.758E+01 0.164E-04 -.171E-02 -.126E-03
-.255E+03 -.743E+03 0.258E+03 0.280E+03 0.755E+03 -.271E+03 -.247E+02 -.133E+02 0.124E+02 -.126E-02 0.294E-03 0.312E-02
-----------------------------------------------------------------------------------------------
-.936E+02 0.712E+02 0.406E+02 -.114E-12 0.796E-12 -.171E-12 0.936E+02 -.713E+02 -.405E+02 -.111E-02 0.111E-01 0.223E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50880 7.79828 0.67659 0.003679 0.001361 0.011817
6.51385 9.75948 4.81463 -0.000268 -0.004721 0.009788
0.76085 7.79094 2.08506 0.004843 -0.000189 -0.004411
0.76306 9.71442 3.44250 -0.003953 0.011223 -0.009762
6.58884 13.74587 4.75544 0.037007 0.012593 -0.070996
0.78924 13.61608 3.30676 -0.015761 0.025053 0.038355
6.49095 11.62776 0.72169 -0.003053 0.019425 0.003619
6.48108 5.82491 4.79232 0.001776 -0.000258 -0.004323
0.76056 11.61521 2.08053 0.006204 0.009141 -0.001137
0.73187 5.80515 3.39969 -0.001501 -0.002547 0.001300
2.64061 16.61137 5.64432 0.022850 1.366303 -0.379547
6.51375 7.80700 6.12354 0.000694 -0.005844 0.008180
6.50899 9.74159 10.17532 -0.006620 0.004720 0.010087
0.76343 7.83851 7.52846 0.002220 0.003979 -0.008813
0.77090 9.82975 8.81165 0.002689 -0.005589 -0.003073
6.53318 13.61473 10.30011 -0.045838 -0.030497 0.022971
0.79382 13.73371 8.89931 -0.052520 -0.923841 0.386917
6.52420 11.76222 6.07291 -0.009026 -0.006393 -0.009170
6.48092 5.80559 10.21413 0.002923 -0.002839 -0.001158
0.77486 11.81140 7.48387 -0.013750 -0.042988 -0.027352
0.73497 5.83564 8.83197 0.002047 -0.000198 0.003280
2.67781 7.79912 0.67827 0.002537 0.002625 0.011732
2.68340 9.74199 4.80601 -0.002947 0.006491 -0.013004
4.59396 7.80426 2.08517 0.000614 0.006195 -0.008167
4.60183 9.73040 3.44422 0.003357 0.006924 0.004979
2.68046 13.66307 4.71300 -0.005376 0.136679 -0.077709
4.64593 13.74024 3.39837 0.063726 -0.153475 -0.070450
2.71221 11.62139 0.74556 0.006929 0.026286 0.009412
2.64644 5.81542 4.79102 0.002324 -0.001428 -0.007794
4.61268 11.68980 2.16682 -0.004211 -0.041558 -0.006474
4.56417 5.81738 3.40213 0.006041 -0.000945 0.007676
2.67370 7.79537 6.12113 0.001031 0.007516 0.011293
2.69225 9.74503 10.18189 0.003204 0.007369 0.012018
4.59279 7.81733 7.51509 0.003131 0.000152 -0.007385
4.59985 9.79571 8.79947 -0.004218 0.005050 0.012603
2.70966 13.60305 10.32873 -0.001334 -0.010655 0.008946
4.60261 13.70884 8.87997 0.021900 0.038362 0.029581
2.69177 11.72839 6.07792 0.019009 0.008720 0.030972
2.65066 5.80646 10.21599 0.003366 -0.002044 -0.003388
4.60806 11.77503 7.48423 0.006240 0.005406 0.007591
4.56514 5.82471 8.82910 0.000804 -0.001005 0.001528
4.56457 16.76333 8.04355 0.087084 -0.144679 0.199982
2.49242 14.94719 5.73741 0.828243 0.277378 -0.518929
0.86626 14.93442 2.26264 0.017989 -0.048225 0.034371
2.56451 4.50939 5.85620 0.001297 -0.000560 0.000174
0.64677 4.49449 2.34041 -0.000611 -0.004406 -0.002023
2.78432 14.93211 0.50621 0.018170 -0.031301 -0.042240
0.84487 15.24299 8.44189 -0.059144 2.072986 -1.244295
2.56481 4.50185 0.44488 -0.000972 -0.003600 0.000957
0.65051 4.55504 7.73738 -0.002489 -0.000863 -0.004580
6.67045 14.98605 5.83253 -0.030018 -0.004084 0.043989
4.73300 14.96914 2.25547 -0.069015 0.048958 0.184573
6.39420 4.52234 5.86132 0.000795 -0.004128 -0.001145
4.48169 4.50897 2.33979 0.001214 -0.002520 -0.000438
6.60549 14.94775 0.47405 0.027508 -0.033480 -0.067356
4.55868 15.11974 8.04718 -0.001358 -0.254987 0.043948
6.39645 4.50123 0.44318 -0.000390 -0.002193 0.001909
4.47972 4.53803 7.74171 -0.000989 -0.003829 -0.002608
0.09957 15.05107 1.61517 -0.002215 -0.009610 0.017434
7.15410 4.43943 6.51370 0.001708 0.002227 -0.000189
1.40517 4.40483 1.68866 0.002836 0.000412 -0.000235
2.01643 15.04625 1.15977 -0.012194 -0.006203 0.002627
0.73910 15.89856 7.66605 0.261417 -0.945157 0.813157
7.15473 4.40981 1.09516 0.002587 -0.000870 -0.001130
1.41272 4.45843 7.08912 0.002205 -0.000110 0.000949
7.30055 15.74100 5.79434 -0.050283 -0.027729 -0.157444
3.94699 15.08144 1.62925 -0.012193 -0.018310 0.008767
3.32288 4.42501 6.50974 0.004198 0.001452 -0.001230
5.24018 4.41726 1.68822 0.001291 0.000957 -0.000508
5.84854 15.04864 1.14415 -0.013383 0.005567 0.003946
3.32355 4.41292 1.09650 0.000517 0.002072 0.000370
5.24074 4.44925 7.09092 0.002734 -0.002049 -0.000025
3.39608 19.00737 7.00566 -0.096033 0.823712 0.169840
3.48814 17.41763 6.91582 -0.552322 -0.011021 0.842867
6.06748 17.21739 7.82131 0.236001 0.122841 -0.103839
2.18757 17.27970 4.24762 -0.981259 -0.414835 -0.366362
4.15579 17.23052 9.50842 -0.080498 0.069676 0.192553
1.08580 16.81082 6.29719 -0.470173 0.017527 0.408035
3.33773 19.99070 7.17657 0.045228 -0.643602 -0.131473
4.24342 17.12180 5.06077 0.831747 -1.301974 -0.254933
-----------------------------------------------------------------------------------
total drift: 0.059174 0.003358 0.072336
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.1861859222 eV
energy without entropy= -445.1261408558 energy(sigma->0) = -445.16617090
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.724 0.925 0.057 1.707
4 0.723 0.933 0.062 1.719
5 0.703 0.922 0.169 1.794
6 0.710 0.928 0.151 1.789
7 0.726 0.939 0.059 1.724
8 0.706 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 0.601 0.906 0.470 1.977
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.921 0.056 1.703
15 0.723 0.917 0.059 1.700
16 0.717 0.908 0.152 1.776
17 0.708 0.925 0.205 1.837
18 0.727 0.918 0.056 1.701
19 0.706 0.918 0.149 1.773
20 0.726 0.916 0.054 1.696
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.931 0.062 1.715
24 0.724 0.924 0.057 1.705
25 0.723 0.933 0.062 1.719
26 0.706 0.922 0.166 1.794
27 0.710 0.911 0.150 1.771
28 0.726 0.939 0.059 1.724
29 0.706 0.915 0.148 1.769
30 0.728 0.926 0.057 1.711
31 0.706 0.915 0.148 1.770
32 0.725 0.928 0.057 1.710
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.716 0.910 0.152 1.778
37 0.706 0.901 0.169 1.776
38 0.726 0.923 0.057 1.706
39 0.706 0.918 0.149 1.773
40 0.725 0.918 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.632 0.968 0.498 2.098
43 1.245 2.946 0.006 4.197
44 1.247 2.936 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 2.936 0.009 4.193
48 1.234 2.971 0.007 4.212
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.242 2.949 0.009 4.200
52 1.246 2.939 0.009 4.194
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 2.971 0.005 4.213
57 1.247 2.932 0.009 4.188
58 1.247 2.933 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 0.135 0.006 0.000 0.141
63 0.128 0.005 0.000 0.133
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.143 0.006 0.000 0.149
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 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.127 0.006 0.000 0.134
74 1.024 2.052 0.007 3.084
75 1.474 3.754 0.006 5.234
76 1.474 3.754 0.006 5.234
77 1.475 3.750 0.006 5.230
78 1.470 3.755 0.004 5.229
79 1.471 3.734 0.006 5.212
80 1.487 3.678 0.004 5.170
--------------------------------------------------
tot 61.80 110.37 5.06 177.23
total amount of memory used by VASP MPI-rank0 810231. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9216. 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): 827.321
User time (sec): 825.537
System time (sec): 1.784
Elapsed time (sec): 827.376
Maximum memory used (kb): 1587484.
Average memory used (kb): N/A
Minor page faults: 179183
Major page faults: 0
Voluntary context switches: 8878