iterations/neb0_image07_iter38_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 16:45:19
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 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.36 23 2.36
5 0.857 0.542 0.437- 51 1.66 6 2.36 27 2.36 18 2.38
6 0.104 0.538 0.307- 44 1.68 5 2.36 26 2.36 9 2.36
7 0.849 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 28 2.36 6 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.338 0.661 0.519- 76 1.60 43 1.66 78 1.66 74 1.73 80 1.93
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.851 0.537 0.949- 55 1.68 7 2.35 17 2.35 37 2.36
17 0.101 0.542 0.824- 48 1.65 16 2.35 36 2.36 20 2.40
18 0.851 0.464 0.561- 2 2.37 20 2.38 5 2.38 40 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.466 0.692- 18 2.38 38 2.38 15 2.39 17 2.40
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 0.349 0.385 0.444- 25 2.35 4 2.36 32 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.355 0.542 0.433- 43 1.64 27 2.34 6 2.36 38 2.39
27 0.607 0.540 0.310- 52 1.68 26 2.34 5 2.36 30 2.37
28 0.352 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.460 0.196- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.37
36 0.350 0.537 0.952- 47 1.68 28 2.34 17 2.36 37 2.36
37 0.599 0.540 0.824- 56 1.64 36 2.36 16 2.36 40 2.38
38 0.351 0.465 0.562- 40 2.38 20 2.38 23 2.38 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.599 0.660 0.744- 77 1.59 75 1.59 56 1.63 74 1.72
43 0.364 0.596 0.515- 26 1.64 11 1.66
44 0.112 0.590 0.210- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.68
48 0.129 0.603 0.776- 63 0.98 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.862 0.592 0.534- 66 0.98 5 1.66
52 0.615 0.591 0.212- 67 1.01 27 1.68
53 0.834 0.178 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 0.044- 70 1.01 16 1.68
56 0.597 0.596 0.745- 42 1.63 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.071 0.624 0.711- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.946 0.622 0.524- 51 0.98
67 0.514 0.594 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.438 0.752 0.654- 79 0.96
74 0.450 0.687 0.645- 42 1.72 11 1.73
75 0.793 0.679 0.719- 42 1.59
76 0.293 0.678 0.381- 11 1.60
77 0.548 0.680 0.879- 42 1.59
78 0.136 0.667 0.572- 11 1.66
79 0.434 0.790 0.661- 73 0.96
80 0.567 0.691 0.490- 11 1.93
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)
0.849068310 0.307621530 0.062851640
0.849677530 0.385210760 0.444488350
0.099014830 0.307361080 0.192641820
0.099013800 0.383476170 0.317587820
0.857273680 0.541602280 0.437288850
0.104321300 0.537942400 0.307489320
0.848641870 0.458813330 0.066065420
0.845419140 0.229701280 0.442079390
0.099787350 0.458675950 0.192721750
0.095240530 0.228960060 0.313882440
0.338235190 0.661230350 0.519375260
0.849503980 0.307961540 0.564943140
0.849447540 0.384246600 0.939159000
0.099318110 0.308927470 0.694167290
0.100053660 0.387351570 0.813006400
0.850641940 0.537140060 0.949471440
0.100896630 0.541966830 0.824256900
0.850930470 0.464131790 0.561266670
0.845436010 0.228965710 0.942552120
0.100136450 0.466173040 0.691938840
0.095586120 0.230015830 0.815005020
0.349094560 0.307624720 0.062912460
0.349497900 0.385370880 0.443816720
0.599124050 0.307741150 0.192612170
0.600106000 0.383701120 0.318134420
0.355411890 0.541555080 0.433403900
0.606550710 0.539676480 0.310199960
0.352234820 0.458760130 0.067839550
0.345258190 0.229489230 0.441883730
0.601773440 0.459829090 0.196303590
0.595400310 0.229327550 0.313969170
0.348868690 0.307889210 0.564704660
0.350368040 0.384434070 0.939776650
0.599103890 0.308351130 0.693530060
0.599802190 0.386388560 0.812357770
0.349794890 0.536768780 0.951549260
0.598850920 0.539953540 0.823533080
0.350562760 0.464785800 0.561780860
0.345573410 0.228949290 0.942672640
0.600897890 0.464601370 0.691648990
0.595437930 0.229667650 0.814792060
0.598591030 0.659682520 0.744411650
0.363977340 0.596282690 0.514830280
0.112055380 0.589586530 0.210112630
0.334477730 0.178050860 0.540655980
0.084149070 0.177217690 0.215987460
0.364170210 0.589030230 0.046546470
0.129342300 0.603187610 0.775814910
0.334317420 0.177387770 0.041028900
0.084486880 0.179345990 0.714151500
0.862358570 0.592416780 0.533918640
0.614548150 0.591065840 0.212157440
0.834230620 0.178334360 0.541015350
0.584538890 0.177641690 0.215917110
0.861676720 0.589760740 0.043899130
0.597330150 0.595519940 0.745162320
0.834433000 0.177405530 0.040894350
0.584345500 0.178787780 0.714508990
0.012332930 0.593664740 0.149937860
0.933434110 0.175143260 0.601265790
0.183151190 0.173743810 0.155812210
0.263465480 0.593782600 0.105762110
0.070937560 0.623626290 0.710827800
0.933388600 0.173880420 0.101107520
0.184003370 0.175685830 0.654299030
0.945526740 0.621595190 0.524436430
0.514101350 0.594376420 0.151949490
0.433574000 0.174692750 0.600908540
0.683498100 0.174108770 0.155721130
0.762681630 0.594156200 0.104751000
0.433326840 0.173969040 0.101221290
0.683695650 0.175393120 0.654420570
0.437585060 0.751687150 0.654433450
0.449608120 0.686883750 0.644525640
0.793396920 0.678951540 0.719412600
0.292661930 0.677984650 0.380509480
0.548113260 0.680258710 0.878567070
0.136114790 0.667328430 0.572216140
0.434119810 0.789519260 0.661463320
0.566939390 0.690957370 0.490029130
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)
0.84906831 0.30762153 0.06285164
0.84967753 0.38521076 0.44448835
0.09901483 0.30736108 0.19264182
0.09901380 0.38347617 0.31758782
0.85727368 0.54160228 0.43728885
0.10432130 0.53794240 0.30748932
0.84864187 0.45881333 0.06606542
0.84541914 0.22970128 0.44207939
0.09978735 0.45867595 0.19272175
0.09524053 0.22896006 0.31388244
0.33823519 0.66123035 0.51937526
0.84950398 0.30796154 0.56494314
0.84944754 0.38424660 0.93915900
0.09931811 0.30892747 0.69416729
0.10005366 0.38735157 0.81300640
0.85064194 0.53714006 0.94947144
0.10089663 0.54196683 0.82425690
0.85093047 0.46413179 0.56126667
0.84543601 0.22896571 0.94255212
0.10013645 0.46617304 0.69193884
0.09558612 0.23001583 0.81500502
0.34909456 0.30762472 0.06291246
0.34949790 0.38537088 0.44381672
0.59912405 0.30774115 0.19261217
0.60010600 0.38370112 0.31813442
0.35541189 0.54155508 0.43340390
0.60655071 0.53967648 0.31019996
0.35223482 0.45876013 0.06783955
0.34525819 0.22948923 0.44188373
0.60177344 0.45982909 0.19630359
0.59540031 0.22932755 0.31396917
0.34886869 0.30788921 0.56470466
0.35036804 0.38443407 0.93977665
0.59910389 0.30835113 0.69353006
0.59980219 0.38638856 0.81235777
0.34979489 0.53676878 0.95154926
0.59885092 0.53995354 0.82353308
0.35056276 0.46478580 0.56178086
0.34557341 0.22894929 0.94267264
0.60089789 0.46460137 0.69164899
0.59543793 0.22966765 0.81479206
0.59859103 0.65968252 0.74441165
0.36397734 0.59628269 0.51483028
0.11205538 0.58958653 0.21011263
0.33447773 0.17805086 0.54065598
0.08414907 0.17721769 0.21598746
0.36417021 0.58903023 0.04654647
0.12934230 0.60318761 0.77581491
0.33431742 0.17738777 0.04102890
0.08448688 0.17934599 0.71415150
0.86235857 0.59241678 0.53391864
0.61454815 0.59106584 0.21215744
0.83423062 0.17833436 0.54101535
0.58453889 0.17764169 0.21591711
0.86167672 0.58976074 0.04389913
0.59733015 0.59551994 0.74516232
0.83443300 0.17740553 0.04089435
0.58434550 0.17878778 0.71450899
0.01233293 0.59366474 0.14993786
0.93343411 0.17514326 0.60126579
0.18315119 0.17374381 0.15581221
0.26346548 0.59378260 0.10576211
0.07093756 0.62362629 0.71082780
0.93338860 0.17388042 0.10110752
0.18400337 0.17568583 0.65429903
0.94552674 0.62159519 0.52443643
0.51410135 0.59437642 0.15194949
0.43357400 0.17469275 0.60090854
0.68349810 0.17410877 0.15572113
0.76268163 0.59415620 0.10475100
0.43332684 0.17396904 0.10122129
0.68369565 0.17539312 0.65442057
0.43758506 0.75168715 0.65443345
0.44960812 0.68688375 0.64452564
0.79339692 0.67895154 0.71941260
0.29266193 0.67798465 0.38050948
0.54811326 0.68025871 0.87856707
0.13611479 0.66732843 0.57221614
0.43411981 0.78951926 0.66146332
0.56693939 0.69095737 0.49002913
position of ions in cartesian coordinates (Angst):
6.50649537 7.79088439 0.68113956
6.51116388 9.75592475 4.81703582
0.75876054 7.78428818 2.08770949
0.75875265 9.71199418 3.44178178
6.56937394 13.71672766 4.73901296
0.79942455 13.62403681 3.33234171
6.50322751 11.61999816 0.71596813
6.47853141 5.81746056 4.79092929
0.76468044 11.61651884 2.08857571
0.72983771 5.79868827 3.40162561
2.59193008 16.74645209 5.62860473
6.50983395 7.79949555 6.12243569
6.50940144 9.73150624 10.17791026
0.76108461 7.82395889 7.52287141
0.76672120 9.81014333 8.81076174
6.51855425 13.60371659 10.28966886
0.77318097 13.72596033 8.93268633
6.52076528 11.75469454 6.08259283
6.47866069 5.79883136 10.21468239
0.76735563 11.80639165 7.49872111
0.73248600 5.82542691 8.83242130
2.67514652 7.79096518 0.68179869
2.67823736 9.75997998 4.80975719
4.59114751 7.79391391 2.08738817
4.59867229 9.71769131 3.44770542
2.72355685 13.71553227 4.69691075
4.64805875 13.66795447 3.36171762
2.69921065 11.61865080 0.73519484
2.64574804 5.81209014 4.78880887
4.61145005 11.64572350 2.12739304
4.56261212 5.80799540 3.40256553
2.67341566 7.79766371 6.11985122
2.68490533 9.73625414 10.18460390
4.59099302 7.80936239 7.51596558
4.59634416 9.78575395 8.80373237
2.68051322 13.59431348 10.31218673
4.58905449 13.67497134 8.92484211
2.68639749 11.77125813 6.08816524
2.64816360 5.79841551 10.21598849
4.60474062 11.76658722 7.49557993
4.56290040 5.81660884 8.83011340
4.58706292 16.70725144 8.06738260
2.78919475 15.10157466 5.57934960
0.85869158 14.93198638 2.27704520
2.56313629 4.50935169 5.85922943
0.64484274 4.48825066 2.34071226
2.79067274 14.91789741 0.50443620
0.99116298 15.27645005 8.40770789
2.56190782 4.49255814 0.44464086
0.64743141 4.54215241 7.73944548
6.60833996 15.00366585 5.78621512
4.70934393 14.96945168 2.29920534
6.39279266 4.51653167 5.86312401
4.47937997 4.49898897 2.33994986
6.60311487 14.93639845 0.47574629
4.57740067 15.08225710 8.07551780
6.39434352 4.49300793 0.44318270
4.47789800 4.52801507 7.74331970
0.09450848 15.03527194 1.62491557
7.15299893 4.43571323 6.51607370
1.40350588 4.40027048 1.68857743
2.01896232 15.03825688 1.14617148
0.54360162 15.79408415 7.70342568
7.15265018 4.40373029 1.09572848
1.41003622 4.44945447 7.09080871
7.24566596 15.74264410 5.68345395
3.93961006 15.05329609 1.64671613
3.32252092 4.42430353 6.51220208
5.23771429 4.40951353 1.68759037
5.84450560 15.04771875 1.13521382
3.32062691 4.40597470 1.09696144
5.23922814 4.44204124 7.09212587
3.35325807 19.03737910 7.09226545
3.44539198 17.39615523 6.98489194
6.07987994 17.19526249 7.79646139
2.24269764 17.17077484 4.12368017
4.20024672 17.22836814 9.52125977
1.04306125 16.90089328 6.20125509
3.32670352 19.99552268 7.16844998
4.34451324 17.49932454 5.31057309
--------------------------------------------------------------------------------------------------------
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 810220. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9205. 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 2357
Maximum index for augmentation-charges 4212 (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) : 0.2102179E+04 (-0.1160314E+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 = 23607.23810060
-Hartree energ DENC = -37783.56107740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13759451
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01415317
eigenvalues EBANDS = -531.73741439
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.17870938 eV
energy without entropy = 2102.16455621 energy(sigma->0) = 2102.17399166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2240132E+04 (-0.2150885E+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 = 23607.23810060
-Hartree energ DENC = -37783.56107740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13759451
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01894059
eigenvalues EBANDS = -2771.87447276
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.95356157 eV
energy without entropy = -137.97250216 energy(sigma->0) = -137.95987510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3264868E+03 (-0.3215195E+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 = 23607.23810060
-Hartree energ DENC = -37783.56107740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13759451
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03070524
eigenvalues EBANDS = -3098.31163853
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.44037316 eV
energy without entropy = -464.40966792 energy(sigma->0) = -464.43013808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1271494E+02 (-0.1266708E+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 = 23607.23810060
-Hartree energ DENC = -37783.56107740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13759451
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03078853
eigenvalues EBANDS = -3111.02649449
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.15531241 eV
energy without entropy = -477.12452389 energy(sigma->0) = -477.14504957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4883509E+00 (-0.4880616E+00)
number of electron 326.0000016 magnetization
augmentation part 12.2390491 magnetization
Broyden mixing:
rms(total) = 0.42894E+01 rms(broyden)= 0.42860E+01
rms(prec ) = 0.44845E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23607.23810060
-Hartree energ DENC = -37783.56107740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13759451
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03083672
eigenvalues EBANDS = -3111.51479723
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.64366334 eV
energy without entropy = -477.61282662 energy(sigma->0) = -477.63338443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2911863E+02 (-0.1479939E+02)
number of electron 326.0000006 magnetization
augmentation part 9.3689187 magnetization
Broyden mixing:
rms(total) = 0.27193E+01 rms(broyden)= 0.27168E+01
rms(prec ) = 0.27729E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8966
0.8966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23607.23810060
-Hartree energ DENC = -38192.30887543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.62233528
PAW double counting = 19899.64310913 -19230.77499612
entropy T*S EENTRO = 0.03717584
eigenvalues EBANDS = -2693.86375411
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.52503061 eV
energy without entropy = -448.56220645 energy(sigma->0) = -448.53742256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.2733161E+01 (-0.2522014E+01)
number of electron 326.0000015 magnetization
augmentation part 8.8547451 magnetization
Broyden mixing:
rms(total) = 0.12696E+01 rms(broyden)= 0.12693E+01
rms(prec ) = 0.13012E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0987
1.0987 1.0987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23607.23810060
-Hartree energ DENC = -38234.05525333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.34512347
PAW double counting = 26814.39869832 -26145.35952031
entropy T*S EENTRO = -0.02148379
eigenvalues EBANDS = -2653.21940900
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79186983 eV
energy without entropy = -445.77038604 energy(sigma->0) = -445.78470857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.5028376E+00 (-0.1173263E+01)
number of electron 326.0000026 magnetization
augmentation part 9.4661101 magnetization
Broyden mixing:
rms(total) = 0.98271E+00 rms(broyden)= 0.97844E+00
rms(prec ) = 0.10945E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0413
1.5767 0.7737 0.7737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23607.23810060
-Hartree energ DENC = -38240.73457090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.88428532
PAW double counting = 30701.16594438 -30031.42763990
entropy T*S EENTRO = -0.02103347
eigenvalues EBANDS = -2649.28166767
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.29470744 eV
energy without entropy = -446.27367398 energy(sigma->0) = -446.28769629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) :-0.2246235E-01 (-0.5727442E+00)
number of electron 326.0000011 magnetization
augmentation part 9.0935247 magnetization
Broyden mixing:
rms(total) = 0.64970E+00 rms(broyden)= 0.64339E+00
rms(prec ) = 0.70156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0993
2.2011 0.8972 0.8972 0.4019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23607.23810060
-Hartree energ DENC = -38268.51654257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.77163985
PAW double counting = 32576.56541215 -31907.24009642
entropy T*S EENTRO = 0.00354513
eigenvalues EBANDS = -2624.02110274
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.31716979 eV
energy without entropy = -446.32071492 energy(sigma->0) = -446.31835150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.3156415E+00 (-0.1235240E+00)
number of electron 326.0000009 magnetization
augmentation part 9.0300724 magnetization
Broyden mixing:
rms(total) = 0.54119E+00 rms(broyden)= 0.54089E+00
rms(prec ) = 0.60275E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1055
2.2785 1.0349 1.0349 0.5896 0.5896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23607.23810060
-Hartree energ DENC = -38296.87825306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30359036
PAW double counting = 34677.67202699 -34008.46392810
entropy T*S EENTRO = 0.00340447
eigenvalues EBANDS = -2597.75834376
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.00152829 eV
energy without entropy = -446.00493275 energy(sigma->0) = -446.00266311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) : 0.6627712E+00 (-0.6117605E-01)
number of electron 326.0000012 magnetization
augmentation part 9.0875784 magnetization
Broyden mixing:
rms(total) = 0.32939E+00 rms(broyden)= 0.32932E+00
rms(prec ) = 0.37613E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0914
2.4041 1.1443 1.1443 0.6983 0.6983 0.4591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23607.23810060
-Hartree energ DENC = -38297.69575747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32649342
PAW double counting = 34633.90243730 -33964.40906888
entropy T*S EENTRO = -0.00989248
eigenvalues EBANDS = -2596.57294375
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.33875705 eV
energy without entropy = -445.32886457 energy(sigma->0) = -445.33545955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.7941869E-01 (-0.1414030E+00)
number of electron 326.0000018 magnetization
augmentation part 9.2598762 magnetization
Broyden mixing:
rms(total) = 0.18902E+00 rms(broyden)= 0.18454E+00
rms(prec ) = 0.20723E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0896
2.5069 1.4198 0.9596 0.9596 0.6651 0.6651 0.4509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23607.23810060
-Hartree energ DENC = -38300.44186062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44661248
PAW double counting = 34638.69708965 -33969.10779646
entropy T*S EENTRO = -0.06443098
eigenvalues EBANDS = -2593.90892724
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.25933836 eV
energy without entropy = -445.19490738 energy(sigma->0) = -445.23786137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1647485E-01 (-0.9237007E-02)
number of electron 326.0000015 magnetization
augmentation part 9.1733510 magnetization
Broyden mixing:
rms(total) = 0.11156E+00 rms(broyden)= 0.11017E+00
rms(prec ) = 0.12640E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0047
2.5033 1.5056 0.9173 0.9173 0.6960 0.6960 0.4972 0.3052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23607.23810060
-Hartree energ DENC = -38302.78657763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72456393
PAW double counting = 34745.58989177 -34076.03376365
entropy T*S EENTRO = -0.01896702
eigenvalues EBANDS = -2591.87093541
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.27581321 eV
energy without entropy = -445.25684619 energy(sigma->0) = -445.26949087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.1192715E-01 (-0.1237860E-02)
number of electron 326.0000015 magnetization
augmentation part 9.1835427 magnetization
Broyden mixing:
rms(total) = 0.61033E-01 rms(broyden)= 0.61000E-01
rms(prec ) = 0.69566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1772
2.6035 2.6035 1.0162 1.0162 0.7944 0.7944 0.6741 0.6741 0.4184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23607.23810060
-Hartree energ DENC = -38303.22233878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73163789
PAW double counting = 34732.90165520 -34063.33518593
entropy T*S EENTRO = -0.02557746
eigenvalues EBANDS = -2591.43405179
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26388606 eV
energy without entropy = -445.23830860 energy(sigma->0) = -445.25536024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2904897E-02 (-0.1438492E-02)
number of electron 326.0000016 magnetization
augmentation part 9.2025417 magnetization
Broyden mixing:
rms(total) = 0.25980E-01 rms(broyden)= 0.24950E-01
rms(prec ) = 0.28691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1393
2.7619 2.4074 1.0663 1.0663 0.8386 0.8386 0.6700 0.6700 0.6577 0.4166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23607.23810060
-Hartree energ DENC = -38305.15382996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84266020
PAW double counting = 34678.35410997 -34008.76530522
entropy T*S EENTRO = -0.04161989
eigenvalues EBANDS = -2589.62278087
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26679096 eV
energy without entropy = -445.22517107 energy(sigma->0) = -445.25291766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2218839E-02 (-0.4041604E-03)
number of electron 326.0000015 magnetization
augmentation part 9.1855163 magnetization
Broyden mixing:
rms(total) = 0.34245E-01 rms(broyden)= 0.34064E-01
rms(prec ) = 0.39645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0807
2.7631 2.4409 1.0736 1.0736 0.8448 0.8448 0.7060 0.7060 0.5020 0.4662
0.4662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23607.23810060
-Hartree energ DENC = -38305.61861643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88323656
PAW double counting = 34697.85937404 -34028.28137509
entropy T*S EENTRO = -0.03054865
eigenvalues EBANDS = -2589.20105503
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26900980 eV
energy without entropy = -445.23846115 energy(sigma->0) = -445.25882692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.8724239E-03 (-0.1333247E-03)
number of electron 326.0000015 magnetization
augmentation part 9.1849075 magnetization
Broyden mixing:
rms(total) = 0.37034E-01 rms(broyden)= 0.37025E-01
rms(prec ) = 0.42323E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1267
2.8514 2.4439 1.0723 1.0723 1.0824 1.0824 0.7501 0.7364 0.7364 0.6367
0.6367 0.4191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23607.23810060
-Hartree energ DENC = -38305.89489348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89172427
PAW double counting = 34695.72777360 -34026.15249069
entropy T*S EENTRO = -0.03028261
eigenvalues EBANDS = -2588.93168813
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26988223 eV
energy without entropy = -445.23959961 energy(sigma->0) = -445.25978802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.9938925E-03 (-0.1800787E-03)
number of electron 326.0000016 magnetization
augmentation part 9.2065275 magnetization
Broyden mixing:
rms(total) = 0.23354E-01 rms(broyden)= 0.22761E-01
rms(prec ) = 0.26518E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1084
2.8017 2.4379 1.2213 1.2213 1.0989 1.0989 0.7787 0.7787 0.6318 0.6318
0.7407 0.4185 0.5485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23607.23810060
-Hartree energ DENC = -38306.11658113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88530047
PAW double counting = 34676.23855262 -34006.65721316
entropy T*S EENTRO = -0.04198555
eigenvalues EBANDS = -2588.69892419
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.27087612 eV
energy without entropy = -445.22889057 energy(sigma->0) = -445.25688094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1075731E-02 (-0.8373740E-04)
number of electron 326.0000016 magnetization
augmentation part 9.2048445 magnetization
Broyden mixing:
rms(total) = 0.14063E-01 rms(broyden)= 0.14063E-01
rms(prec ) = 0.16388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1988
3.0782 2.4416 1.7418 1.7418 1.1508 1.1508 0.8522 0.8522 0.7154 0.7154
0.6210 0.6210 0.6822 0.4187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23607.23810060
-Hartree energ DENC = -38306.28459758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89330647
PAW double counting = 34678.70498070 -34009.12996778
entropy T*S EENTRO = -0.03995094
eigenvalues EBANDS = -2588.53569753
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.27195185 eV
energy without entropy = -445.23200091 energy(sigma->0) = -445.25863487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.1895398E-02 (-0.5083756E-04)
number of electron 326.0000016 magnetization
augmentation part 9.2013685 magnetization
Broyden mixing:
rms(total) = 0.64827E-02 rms(broyden)= 0.64421E-02
rms(prec ) = 0.76379E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1723
3.3325 2.4141 1.6099 1.5771 1.0888 1.0888 0.9853 0.9853 0.7319 0.7319
0.6257 0.6257 0.6845 0.6845 0.4187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23607.23810060
-Hartree energ DENC = -38306.47047823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90782137
PAW double counting = 34685.31533775 -34015.75054782
entropy T*S EENTRO = -0.03839739
eigenvalues EBANDS = -2588.35755773
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.27384725 eV
energy without entropy = -445.23544986 energy(sigma->0) = -445.26104812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.4605130E-03 (-0.2028882E-04)
number of electron 326.0000016 magnetization
augmentation part 9.1983291 magnetization
Broyden mixing:
rms(total) = 0.51513E-02 rms(broyden)= 0.50510E-02
rms(prec ) = 0.58087E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1666
3.3035 2.4534 1.8340 1.0721 1.0721 1.1735 1.1735 1.1317 0.8555 0.8555
0.7135 0.7135 0.6207 0.6207 0.6544 0.4187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23607.23810060
-Hartree energ DENC = -38306.47434662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91322123
PAW double counting = 34688.06003809 -34018.49464740
entropy T*S EENTRO = -0.03643069
eigenvalues EBANDS = -2588.36211718
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.27430776 eV
energy without entropy = -445.23787707 energy(sigma->0) = -445.26216420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.5553659E-03 (-0.1853076E-04)
number of electron 326.0000016 magnetization
augmentation part 9.2026970 magnetization
Broyden mixing:
rms(total) = 0.91921E-02 rms(broyden)= 0.91340E-02
rms(prec ) = 0.10654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2772
4.0323 2.9224 2.4702 1.3266 1.3266 1.0472 1.0472 1.0880 1.0880 0.7239
0.7239 0.6263 0.6263 0.7738 0.7738 0.6970 0.4187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23607.23810060
-Hartree energ DENC = -38306.40588013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90840307
PAW double counting = 34685.62075273 -34016.05171047
entropy T*S EENTRO = -0.03917063
eigenvalues EBANDS = -2588.42723249
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.27486313 eV
energy without entropy = -445.23569249 energy(sigma->0) = -445.26180625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1064247E-02 (-0.2117065E-04)
number of electron 326.0000016 magnetization
augmentation part 9.2013798 magnetization
Broyden mixing:
rms(total) = 0.48084E-02 rms(broyden)= 0.48002E-02
rms(prec ) = 0.55194E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3533
5.1308 3.0034 2.4412 1.5594 1.5594 1.0060 1.0060 1.1709 1.1709 0.8807
0.8807 0.6245 0.6245 0.7214 0.7214 0.7654 0.6749 0.4187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23607.23810060
-Hartree energ DENC = -38306.27256303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90763318
PAW double counting = 34689.69041046 -34020.12239472
entropy T*S EENTRO = -0.03809718
eigenvalues EBANDS = -2588.56089089
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.27592737 eV
energy without entropy = -445.23783019 energy(sigma->0) = -445.26322831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.2309032E-03 (-0.8579127E-05)
number of electron 326.0000016 magnetization
augmentation part 9.1995773 magnetization
Broyden mixing:
rms(total) = 0.14113E-02 rms(broyden)= 0.13067E-02
rms(prec ) = 0.13943E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3326
5.5043 2.9923 2.5025 1.6090 1.6090 1.0292 1.0292 1.1656 1.1656 0.8680
0.8680 0.7220 0.7220 0.6249 0.6249 0.7543 0.6634 0.4187 0.4464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23607.23810060
-Hartree energ DENC = -38306.18375446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90892705
PAW double counting = 34690.74011741 -34021.17315203
entropy T*S EENTRO = -0.03703564
eigenvalues EBANDS = -2588.65123541
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.27615828 eV
energy without entropy = -445.23912263 energy(sigma->0) = -445.26381306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.6928758E-04 (-0.4077378E-05)
number of electron 326.0000016 magnetization
augmentation part 9.1986730 magnetization
Broyden mixing:
rms(total) = 0.31033E-02 rms(broyden)= 0.30888E-02
rms(prec ) = 0.34299E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3428
5.8368 2.9312 2.4841 1.7268 1.7268 1.1702 1.1702 1.0062 1.0062 0.8734
0.8734 0.7943 0.7943 0.6245 0.6245 0.7159 0.7159 0.4187 0.6814 0.6814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23607.23810060
-Hartree energ DENC = -38306.15282275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90976482
PAW double counting = 34691.34958239 -34021.78280589
entropy T*S EENTRO = -0.03659212
eigenvalues EBANDS = -2588.68332881
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.27622756 eV
energy without entropy = -445.23963544 energy(sigma->0) = -445.26403019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.3040467E-04 (-0.3205893E-06)
number of electron 326.0000016 magnetization
augmentation part 9.1986081 magnetization
Broyden mixing:
rms(total) = 0.29892E-02 rms(broyden)= 0.29885E-02
rms(prec ) = 0.33407E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4396
7.1009 3.1800 2.5779 2.1881 1.4484 1.4484 1.0113 1.0113 1.2059 1.2059
0.8526 0.8526 0.6249 0.6249 0.7228 0.7228 0.4187 0.8136 0.8136 0.7033
0.7033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23607.23810060
-Hartree energ DENC = -38306.12445556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90963020
PAW double counting = 34690.44179111 -34020.87454413
entropy T*S EENTRO = -0.03657705
eigenvalues EBANDS = -2588.71207734
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.27625797 eV
energy without entropy = -445.23968091 energy(sigma->0) = -445.26406562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.5539939E-04 (-0.1523414E-05)
number of electron 326.0000016 magnetization
augmentation part 9.1995744 magnetization
Broyden mixing:
rms(total) = 0.47168E-03 rms(broyden)= 0.42599E-03
rms(prec ) = 0.46624E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4120
7.2329 2.8214 2.5497 2.5497 1.3768 1.2994 1.2994 1.0001 1.0001 1.0491
1.0491 0.9141 0.9141 0.7238 0.7238 0.6251 0.6251 0.4187 0.8006 0.8006
0.6584 0.6324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23607.23810060
-Hartree energ DENC = -38306.00545139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90656381
PAW double counting = 34688.44747563 -34018.87841473
entropy T*S EENTRO = -0.03706701
eigenvalues EBANDS = -2588.82939449
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.27631337 eV
energy without entropy = -445.23924636 energy(sigma->0) = -445.26395770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.6211743E-05 (-0.2199173E-06)
number of electron 326.0000016 magnetization
augmentation part 9.1995744 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23607.23810060
-Hartree energ DENC = -38305.99676412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90664078
PAW double counting = 34688.22913218 -34018.66031167
entropy T*S EENTRO = -0.03717096
eigenvalues EBANDS = -2588.83782059
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.27631958 eV
energy without entropy = -445.23914862 energy(sigma->0) = -445.26392926
--------------------------------------------------------------------------------------------------------
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 -89.7051 2 -89.7322 3 -89.7006 4 -89.7013 5 -89.8600
6 -89.8402 7 -89.5625 8 -90.0520 9 -89.5742 10 -90.0443
11 -90.6575 12 -89.6766 13 -89.7155 14 -89.6973 15 -89.7924
16 -89.8155 17 -89.8540 18 -89.6902 19 -90.0390 20 -89.7369
21 -90.0534 22 -89.7025 23 -89.7612 24 -89.7053 25 -89.7011
26 -89.9166 27 -89.8309 28 -89.5411 29 -90.0590 30 -89.5719
31 -90.0453 32 -89.6876 33 -89.7172 34 -89.6851 35 -89.7630
36 -89.7912 37 -89.9902 38 -89.7308 39 -90.0393 40 -89.7295
41 -90.0496 42 -90.6141 43 -76.3849 44 -76.6064 45 -76.8417
46 -76.8383 47 -76.5591 48 -76.3045 49 -76.8396 50 -76.8456
51 -76.4263 52 -76.6034 53 -76.8317 54 -76.8373 55 -76.6141
56 -76.6769 57 -76.8399 58 -76.8345 59 -39.8140 60 -40.1441
61 -40.1740 62 -39.7487 63 -40.0841 64 -40.1720 65 -40.1504
66 -40.2661 67 -39.7548 68 -40.1547 69 -40.1716 70 -39.7962
71 -40.1736 72 -40.1413 73 -38.2770 74 -69.3224 75 -80.8268
76 -80.2386 77 -80.6700 78 -80.6988 79 -78.2014 80 -80.1744
E-fermi : -0.7264 XC(G=0): -5.5278 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -24.6716 2.00000
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160 -1.3112 2.00028
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200 3.2398 -0.00000
201 3.3009 -0.00000
202 3.3175 -0.00000
203 3.3330 -0.00000
204 3.3532 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2073 2.00000
2 -25.0044 2.00000
3 -24.6715 2.00000
4 -24.3044 2.00000
5 -23.5615 2.00000
6 -22.5662 2.00000
7 -21.4201 2.00000
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10 -21.3834 2.00000
11 -21.2453 2.00000
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13 -20.7627 2.00000
14 -20.7272 2.00000
15 -20.7240 2.00000
16 -20.6885 2.00000
17 -20.6840 2.00000
18 -20.6839 2.00000
19 -20.4878 2.00000
20 -20.4266 2.00000
21 -20.4196 2.00000
22 -20.3752 2.00000
23 -15.7864 2.00000
24 -11.6951 2.00000
25 -11.6818 2.00000
26 -11.0753 2.00000
27 -11.0566 2.00000
28 -10.8665 2.00000
29 -10.8057 2.00000
30 -10.6873 2.00000
31 -10.6705 2.00000
32 -10.6406 2.00000
33 -10.5102 2.00000
34 -10.4173 2.00000
35 -10.3933 2.00000
36 -10.2393 2.00000
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39 -10.1230 2.00000
40 -9.6728 2.00000
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43 -9.4489 2.00000
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50 -8.6655 2.00000
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66 -7.1509 2.00000
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70 -6.7138 2.00000
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92 -5.2356 2.00000
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98 -5.0274 2.00000
99 -4.9015 2.00000
100 -4.8646 2.00000
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102 -4.8061 2.00000
103 -4.7806 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 -24.6712 2.00000
4 -24.3051 2.00000
5 -23.5616 2.00000
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k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
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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 29735.30146-35418.23921 29290.10992 123.46291 33.74002 74.52689
Hartree 34147.39313-29073.98148 33232.38219 50.17969 35.39692 56.07104
E(xc) -1328.26413 -1329.64505 -1327.47043 0.33266 -0.07561 -0.04254
Local -68143.68485 60224.14525-66741.89757 -170.98599 -74.63682 -135.48051
n-local 894.45443 905.08552 909.74849 -0.63300 -0.00156 2.10821
augment -22.94316 -20.00006 -24.64837 -0.46789 0.14676 1.09176
Kinetic 4568.94328 4548.49808 4499.70124 -3.60041 4.87803 0.37880
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2431792 -19.5802923 -17.5178739 -1.7120247 -0.5522800 -1.3463586
in kB -3.2322723 -14.9154285 -13.3443665 -1.3041471 -0.4207032 -1.0255984
external PRESSURE = -10.4973558 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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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 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.830E+00 0.465E+01 -.278E-04 0.497E-03 0.232E-05
0.486E+01 -.533E+02 -.324E+01 -.467E+01 0.456E+02 0.272E+01 -.197E+00 0.750E+01 0.595E+00 -.115E-03 0.695E-03 0.148E-03
0.547E+02 -.549E+03 -.102E+03 -.617E+02 0.562E+03 0.106E+03 0.678E+01 -.132E+02 -.378E+01 -.116E-02 -.124E-02 0.123E-02
-.220E+03 -.796E+03 -.731E+02 0.264E+03 0.813E+03 0.650E+02 -.441E+02 -.164E+02 0.794E+01 0.140E-02 -.399E-02 0.156E-02
0.896E+02 -.801E+03 0.359E+03 -.994E+02 0.815E+03 -.403E+03 0.971E+01 -.130E+02 0.440E+02 -.932E-03 -.363E-02 -.239E-02
0.464E+02 -.800E+03 -.333E+03 -.585E+02 0.817E+03 0.377E+03 0.120E+02 -.170E+02 -.437E+02 0.187E-03 -.328E-02 0.281E-02
0.202E+03 -.746E+03 -.159E+02 -.236E+03 0.756E+03 0.285E+02 0.337E+02 -.931E+01 -.126E+02 -.171E-02 -.452E-02 -.641E-03
0.247E+02 -.841E+03 -.436E+02 -.260E+02 0.890E+03 0.475E+02 0.126E+01 -.488E+02 -.393E+01 -.201E-03 0.205E-02 0.342E-03
-.230E+03 -.801E+03 0.264E+03 0.250E+03 0.812E+03 -.273E+03 -.209E+02 -.110E+02 0.933E+01 0.126E-02 -.222E-02 -.524E-02
-----------------------------------------------------------------------------------------------
-.754E+02 0.538E+02 0.392E+02 0.284E-13 0.125E-11 0.568E-13 0.754E+02 -.537E+02 -.391E+02 -.216E-02 -.602E-01 -.192E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50650 7.79088 0.68114 0.002745 -0.008708 -0.000457
6.51116 9.75592 4.81704 0.008524 -0.000015 0.017186
0.75876 7.78429 2.08771 0.004987 0.003296 0.009947
0.75875 9.71199 3.44178 0.014168 -0.000583 -0.003281
6.56937 13.71673 4.73901 0.042673 0.034073 0.032989
0.79942 13.62404 3.33234 -0.030911 0.026550 -0.040739
6.50323 11.62000 0.71597 0.040300 0.003189 -0.010037
6.47853 5.81746 4.79093 -0.000567 -0.000221 0.010191
0.76468 11.61652 2.08858 0.013599 0.033886 0.062998
0.72984 5.79869 3.40163 0.000613 -0.001420 -0.007546
2.59193 16.74645 5.62860 0.529267 -0.208180 -0.230915
6.50983 7.79950 6.12244 0.001266 -0.000046 -0.006829
6.50940 9.73151 10.17791 0.010906 -0.004772 0.006899
0.76108 7.82396 7.52287 0.005556 0.018177 0.006904
0.76672 9.81014 8.81076 0.010335 0.032068 -0.045604
6.51855 13.60372 10.28967 -0.053006 0.048031 0.014598
0.77318 13.72596 8.93269 0.075689 0.330749 -0.033419
6.52077 11.75469 6.08259 0.005385 -0.013343 0.041403
6.47866 5.79883 10.21468 -0.000045 -0.000640 0.008671
0.76736 11.80639 7.49872 0.010382 0.001725 -0.019737
0.73249 5.82543 8.83242 0.001164 0.004519 -0.007896
2.67515 7.79097 0.68180 -0.000613 -0.002130 -0.004383
2.67824 9.75998 4.80976 -0.011232 0.072729 0.062291
4.59115 7.79391 2.08739 -0.001658 -0.004482 0.004892
4.59867 9.71769 3.44771 -0.013239 0.022302 -0.011768
2.72356 13.71553 4.69691 0.006476 0.091381 0.044848
4.64806 13.66795 3.36172 0.079703 -0.024715 -0.109509
2.69921 11.61865 0.73519 -0.004345 -0.026932 -0.003307
2.64575 5.81209 4.78881 0.002728 0.014978 0.010228
4.61145 11.64572 2.12739 0.023677 -0.000812 -0.019438
4.56261 5.80800 3.40257 0.000513 -0.010377 -0.002837
2.67342 7.79766 6.11985 0.002438 0.040065 -0.022857
2.68491 9.73625 10.18460 -0.007382 -0.016693 0.006888
4.59099 7.80936 7.51597 -0.004392 -0.001972 0.006771
4.59634 9.78575 8.80373 -0.008162 -0.005653 -0.008587
2.68051 13.59431 10.31219 0.066475 -0.004720 0.038327
4.58905 13.67497 8.92484 -0.000247 -0.149920 0.094882
2.68640 11.77126 6.08817 -0.008087 -0.011301 0.007756
2.64816 5.79842 10.21599 0.001717 -0.000586 0.007574
4.60474 11.76659 7.49558 -0.023319 0.022732 -0.004748
4.56290 5.81661 8.83011 0.000292 -0.003774 -0.009831
4.58706 16.70725 8.06738 -0.010237 0.181246 0.087861
2.78919 15.10157 5.57935 -0.001055 0.058575 0.085403
0.85869 14.93199 2.27705 -0.001671 -0.013504 0.011317
2.56314 4.50935 5.85923 0.006486 0.013704 0.002214
0.64484 4.48825 2.34071 0.005886 0.000314 -0.000742
2.79067 14.91790 0.50444 -0.012738 -0.040142 0.001838
0.99116 15.27645 8.40771 0.010002 -0.191942 -0.159941
2.56191 4.49256 0.44464 0.005327 -0.000031 0.002213
0.64743 4.54215 7.73945 0.005845 0.001085 -0.001734
6.60834 15.00367 5.78622 0.060560 -0.072947 -0.000145
4.70934 14.96945 2.29921 0.010433 -0.036430 -0.008582
6.39279 4.51653 5.86312 0.005880 -0.000251 0.000404
4.47938 4.49899 2.33995 0.003990 -0.002294 -0.003563
6.60311 14.93640 0.47575 -0.028675 -0.009579 0.022096
4.57740 15.08226 8.07552 -0.000251 -0.019592 -0.080326
6.39434 4.49301 0.44318 0.003986 -0.001394 0.002040
4.47790 4.52802 7.74332 0.007593 0.000236 -0.001007
0.09451 15.03527 1.62492 -0.017074 -0.023006 0.004125
7.15300 4.43571 6.51607 -0.003842 0.000184 -0.004295
1.40351 4.40027 1.68858 -0.003022 0.000395 0.002076
2.01896 15.03826 1.14617 0.005423 0.024040 0.005488
0.54360 15.79408 7.70343 0.035758 -0.216409 0.216317
7.15265 4.40373 1.09573 -0.002327 0.000118 -0.003831
1.41004 4.44945 7.09081 -0.003268 0.001843 0.002829
7.24567 15.74264 5.68345 -0.090234 0.042743 -0.117999
3.93961 15.05330 1.64672 0.003646 0.007964 0.029495
3.32252 4.42430 6.51220 -0.001546 0.005189 -0.004458
5.23771 4.40951 1.68759 -0.002736 0.000785 0.001831
5.84451 15.04772 1.13521 -0.003209 0.007021 -0.011101
3.32063 4.40597 1.09696 -0.002762 -0.000372 -0.002492
5.23923 4.44204 7.09213 -0.002252 -0.002657 0.002231
3.35326 19.03738 7.09227 -0.010069 -0.243088 0.070936
3.44539 17.39616 6.98489 -0.210719 0.099498 0.429272
6.07988 17.19526 7.79646 -0.058372 0.004260 -0.105370
2.24270 17.17077 4.12368 -0.090819 0.256920 -0.128047
4.20025 17.22837 9.52126 -0.042553 -0.023114 0.124083
1.04306 16.90089 6.20126 -0.100010 -0.053840 0.001843
3.32670 19.99552 7.16845 -0.039304 0.544634 0.030701
4.34451 17.49932 5.31057 -0.226444 -0.598611 -0.395496
-----------------------------------------------------------------------------------
total drift: 0.063231 0.002706 0.087841
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.2763195796 eV
energy without entropy= -445.2391486201 energy(sigma->0) = -445.26392926
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.928 0.061 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.705 0.921 0.162 1.788
6 0.710 0.924 0.152 1.786
7 0.726 0.940 0.060 1.726
8 0.706 0.915 0.148 1.769
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.148 1.771
11 0.602 0.903 0.467 1.972
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.725 0.923 0.057 1.705
15 0.724 0.917 0.059 1.700
16 0.712 0.925 0.152 1.789
17 0.705 0.915 0.167 1.787
18 0.726 0.920 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.912 0.054 1.692
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.724 0.922 0.060 1.706
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.063 1.719
26 0.703 0.920 0.171 1.794
27 0.711 0.923 0.152 1.786
28 0.726 0.942 0.060 1.728
29 0.706 0.914 0.148 1.769
30 0.726 0.937 0.059 1.721
31 0.706 0.916 0.148 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.707
36 0.711 0.927 0.152 1.791
37 0.705 0.916 0.168 1.789
38 0.725 0.914 0.055 1.694
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.148 1.770
42 0.627 0.959 0.492 2.078
43 1.236 2.968 0.005 4.209
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.192
48 1.242 2.943 0.009 4.195
49 1.247 2.931 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.940 0.010 4.194
52 1.247 2.934 0.009 4.190
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.934 0.009 4.191
56 1.236 2.978 0.005 4.219
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.144 0.006 0.000 0.150
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.137 0.007 0.001 0.145
74 1.028 2.027 0.008 3.063
75 1.474 3.750 0.006 5.230
76 1.474 3.753 0.006 5.233
77 1.475 3.748 0.006 5.229
78 1.471 3.754 0.004 5.229
79 1.471 3.752 0.007 5.230
80 1.493 3.636 0.003 5.132
--------------------------------------------------
tot 61.82 110.33 5.01 177.16
total amount of memory used by VASP MPI-rank0 810220. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9205. 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): 787.107
User time (sec): 785.199
System time (sec): 1.908
Elapsed time (sec): 787.227
Maximum memory used (kb): 1611976.
Average memory used (kb): N/A
Minor page faults: 170757
Major page faults: 0
Voluntary context switches: 9057