iterations/neb0_image06_iter42_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 17:39:02
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 0.064- 3 2.36 24 2.36 13 2.37 19 2.39
2 0.850 0.385 0.443- 4 2.34 25 2.34 12 2.36 18 2.39
3 0.099 0.307 0.192- 1 2.36 22 2.36 4 2.37 10 2.39
4 0.099 0.384 0.319- 2 2.34 23 2.34 9 2.35 3 2.37
5 0.856 0.540 0.437- 51 1.69 27 2.35 6 2.35 18 2.38
6 0.103 0.538 0.308- 44 1.69 26 2.33 5 2.35 9 2.36
7 0.851 0.459 0.066- 9 2.35 30 2.35 13 2.35 16 2.38
8 0.845 0.230 0.442- 53 1.69 31 2.36 10 2.36 12 2.40
9 0.100 0.459 0.192- 28 2.34 7 2.35 4 2.35 6 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.39
11 0.313 0.655 0.520- 76 1.61 78 1.62 43 1.63 74 1.82
12 0.849 0.308 0.566- 34 2.36 14 2.36 2 2.36 8 2.40
13 0.849 0.384 0.938- 35 2.34 15 2.34 7 2.35 1 2.37
14 0.099 0.309 0.693- 12 2.36 32 2.36 15 2.38 21 2.40
15 0.100 0.388 0.814- 13 2.34 33 2.34 14 2.38 20 2.41
16 0.850 0.538 0.948- 55 1.70 37 2.34 17 2.36 7 2.38
17 0.105 0.542 0.827- 48 1.73 36 2.32 16 2.36 20 2.41
18 0.851 0.464 0.565- 40 2.35 20 2.35 5 2.38 2 2.39
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.39
20 0.100 0.467 0.692- 18 2.35 38 2.35 15 2.41 17 2.41
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.40
22 0.349 0.308 0.064- 24 2.36 3 2.36 33 2.37 39 2.39
23 0.349 0.386 0.443- 4 2.34 25 2.35 32 2.37 38 2.39
24 0.599 0.308 0.192- 22 2.36 1 2.36 25 2.37 31 2.39
25 0.600 0.384 0.319- 2 2.34 23 2.35 30 2.35 24 2.37
26 0.355 0.537 0.428- 43 1.71 27 2.33 6 2.33 38 2.35
27 0.608 0.539 0.308- 52 1.69 26 2.33 5 2.35 30 2.37
28 0.351 0.458 0.069- 9 2.34 30 2.34 36 2.35 33 2.35
29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.40
30 0.602 0.459 0.193- 28 2.34 7 2.35 25 2.35 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39
32 0.349 0.308 0.565- 34 2.36 14 2.36 23 2.37 29 2.40
33 0.350 0.384 0.939- 35 2.34 15 2.34 28 2.35 22 2.37
34 0.599 0.308 0.692- 12 2.36 32 2.36 35 2.37 41 2.40
35 0.599 0.386 0.814- 33 2.34 13 2.34 34 2.37 40 2.40
36 0.349 0.536 0.952- 47 1.69 17 2.32 37 2.33 28 2.35
37 0.596 0.538 0.826- 56 1.68 36 2.33 16 2.34 40 2.39
38 0.349 0.465 0.565- 40 2.35 26 2.35 20 2.35 23 2.39
39 0.346 0.229 0.942- 49 1.69 21 2.36 41 2.36 22 2.39
40 0.600 0.464 0.689- 38 2.35 18 2.35 37 2.39 35 2.40
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.40
42 0.602 0.659 0.738- 77 1.59 75 1.61 56 1.63 74 1.84
43 0.360 0.592 0.519- 11 1.63 26 1.71
44 0.111 0.590 0.212- 59 1.02 6 1.69
45 0.335 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.01 10 1.69
47 0.365 0.589 0.046- 62 1.01 36 1.69
48 0.146 0.604 0.766- 63 0.92 17 1.73
49 0.334 0.177 0.041- 71 1.01 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.857 0.592 0.534- 66 0.97 5 1.69
52 0.613 0.592 0.214- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.01 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.70
56 0.594 0.594 0.743- 42 1.63 37 1.68
57 0.835 0.177 0.041- 64 1.01 19 1.69
58 0.585 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.150- 44 1.02
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.01
62 0.264 0.594 0.105- 47 1.01
63 0.051 0.617 0.724- 48 0.92
64 0.933 0.174 0.101- 57 1.01
65 0.184 0.176 0.654- 50 1.01
66 0.937 0.621 0.517- 51 0.97
67 0.513 0.593 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.01
69 0.684 0.174 0.156- 54 1.01
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.01
72 0.684 0.175 0.654- 58 1.01
73 0.428 0.754 0.659- 79 1.02
74 0.478 0.689 0.611- 80 1.34 11 1.82 42 1.84
75 0.797 0.681 0.715- 42 1.61
76 0.310 0.681 0.384- 11 1.61
77 0.537 0.683 0.865- 42 1.59
78 0.124 0.671 0.575- 11 1.62
79 0.429 0.794 0.667- 73 1.02
80 0.607 0.696 0.530- 74 1.34
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)
0.849192100 0.307654320 0.063935110
0.850094240 0.385134620 0.443426120
0.099137220 0.307498380 0.191753170
0.099205840 0.383631570 0.318795730
0.855947660 0.540220280 0.436698450
0.103098230 0.537762620 0.307737810
0.850818890 0.458952070 0.066259490
0.845335840 0.229710590 0.441843910
0.100223940 0.458751140 0.191710180
0.095175730 0.228967190 0.314198640
0.313277520 0.654999380 0.519697580
0.849399960 0.308004770 0.566001990
0.849472970 0.384114640 0.937693060
0.099454530 0.309026220 0.692942740
0.100165290 0.387570500 0.814061930
0.849571250 0.537906690 0.947606740
0.105231700 0.542486360 0.826752370
0.851032300 0.463724600 0.564733240
0.845292260 0.228965720 0.942280710
0.099714890 0.466895840 0.691510620
0.095550090 0.229951340 0.815386320
0.349190980 0.307699820 0.063973020
0.348734850 0.385975780 0.443138090
0.599120010 0.307694190 0.191766490
0.599837900 0.383862170 0.319399420
0.355434830 0.536806740 0.427812080
0.608221020 0.538520960 0.308411960
0.351192380 0.458394630 0.069224370
0.345274110 0.229625830 0.441586430
0.601830080 0.459319920 0.192784240
0.595388470 0.229278330 0.314301390
0.349011140 0.308271410 0.565491930
0.350058850 0.384366490 0.938559770
0.599086220 0.308410640 0.692438720
0.599331260 0.386256850 0.814163770
0.349388600 0.536244590 0.952030310
0.596453940 0.538387500 0.826335510
0.349411700 0.464725280 0.564979500
0.345580540 0.228930030 0.942404770
0.600231100 0.464386070 0.689447340
0.595334440 0.229648070 0.815074090
0.602039760 0.658697710 0.738194160
0.360095320 0.592072250 0.519155110
0.111164210 0.590255940 0.212073710
0.334634790 0.178093180 0.540520180
0.084251250 0.177106310 0.216239690
0.364691420 0.589142010 0.046179090
0.145794380 0.604287390 0.765501040
0.334383570 0.177255230 0.040830210
0.084596520 0.179151580 0.714455560
0.857229840 0.592399020 0.533583910
0.613495050 0.591656920 0.214130310
0.834350590 0.178228840 0.540824410
0.584606610 0.177520180 0.216136470
0.860664660 0.590480980 0.044192560
0.593675840 0.594286040 0.742754180
0.834521970 0.177287410 0.040653780
0.584520150 0.178638240 0.714780050
0.011945800 0.592954510 0.150315940
0.933519230 0.175301000 0.601362290
0.183188210 0.173887780 0.155738290
0.264294480 0.593625810 0.105270430
0.050776220 0.617491710 0.724143930
0.933420070 0.174003290 0.101148050
0.184030700 0.175783210 0.654249000
0.937456570 0.620922590 0.517102940
0.513369350 0.593449930 0.152968440
0.433764290 0.174919920 0.601001600
0.683522580 0.174252370 0.155661400
0.761586080 0.594080610 0.105123640
0.433301440 0.174083690 0.101323100
0.683795780 0.175483950 0.654370160
0.428396920 0.753995420 0.658969670
0.477658870 0.688936750 0.611241670
0.796750500 0.680501820 0.714868380
0.310013890 0.681164140 0.384132760
0.536625950 0.683424330 0.865056320
0.123656480 0.670605990 0.574568290
0.429161850 0.794056370 0.667303620
0.606586640 0.696215710 0.529777860
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)
0.84919210 0.30765432 0.06393511
0.85009424 0.38513462 0.44342612
0.09913722 0.30749838 0.19175317
0.09920584 0.38363157 0.31879573
0.85594766 0.54022028 0.43669845
0.10309823 0.53776262 0.30773781
0.85081889 0.45895207 0.06625949
0.84533584 0.22971059 0.44184391
0.10022394 0.45875114 0.19171018
0.09517573 0.22896719 0.31419864
0.31327752 0.65499938 0.51969758
0.84939996 0.30800477 0.56600199
0.84947297 0.38411464 0.93769306
0.09945453 0.30902622 0.69294274
0.10016529 0.38757050 0.81406193
0.84957125 0.53790669 0.94760674
0.10523170 0.54248636 0.82675237
0.85103230 0.46372460 0.56473324
0.84529226 0.22896572 0.94228071
0.09971489 0.46689584 0.69151062
0.09555009 0.22995134 0.81538632
0.34919098 0.30769982 0.06397302
0.34873485 0.38597578 0.44313809
0.59912001 0.30769419 0.19176649
0.59983790 0.38386217 0.31939942
0.35543483 0.53680674 0.42781208
0.60822102 0.53852096 0.30841196
0.35119238 0.45839463 0.06922437
0.34527411 0.22962583 0.44158643
0.60183008 0.45931992 0.19278424
0.59538847 0.22927833 0.31430139
0.34901114 0.30827141 0.56549193
0.35005885 0.38436649 0.93855977
0.59908622 0.30841064 0.69243872
0.59933126 0.38625685 0.81416377
0.34938860 0.53624459 0.95203031
0.59645394 0.53838750 0.82633551
0.34941170 0.46472528 0.56497950
0.34558054 0.22893003 0.94240477
0.60023110 0.46438607 0.68944734
0.59533444 0.22964807 0.81507409
0.60203976 0.65869771 0.73819416
0.36009532 0.59207225 0.51915511
0.11116421 0.59025594 0.21207371
0.33463479 0.17809318 0.54052018
0.08425125 0.17710631 0.21623969
0.36469142 0.58914201 0.04617909
0.14579438 0.60428739 0.76550104
0.33438357 0.17725523 0.04083021
0.08459652 0.17915158 0.71445556
0.85722984 0.59239902 0.53358391
0.61349505 0.59165692 0.21413031
0.83435059 0.17822884 0.54082441
0.58460661 0.17752018 0.21613647
0.86066466 0.59048098 0.04419256
0.59367584 0.59428604 0.74275418
0.83452197 0.17728741 0.04065378
0.58452015 0.17863824 0.71478005
0.01194580 0.59295451 0.15031594
0.93351923 0.17530100 0.60136229
0.18318821 0.17388778 0.15573829
0.26429448 0.59362581 0.10527043
0.05077622 0.61749171 0.72414393
0.93342007 0.17400329 0.10114805
0.18403070 0.17578321 0.65424900
0.93745657 0.62092259 0.51710294
0.51336935 0.59344993 0.15296844
0.43376429 0.17491992 0.60100160
0.68352258 0.17425237 0.15566140
0.76158608 0.59408061 0.10512364
0.43330144 0.17408369 0.10132310
0.68379578 0.17548395 0.65437016
0.42839692 0.75399542 0.65896967
0.47765887 0.68893675 0.61124167
0.79675050 0.68050182 0.71486838
0.31001389 0.68116414 0.38413276
0.53662595 0.68342433 0.86505632
0.12365648 0.67060599 0.57456829
0.42916185 0.79405637 0.66730362
0.60658664 0.69621571 0.52977786
position of ions in cartesian coordinates (Angst):
6.50744398 7.79171484 0.69288141
6.51435717 9.75399641 4.80552415
0.75969843 7.78776547 2.07807896
0.76022427 9.71592987 3.45487221
6.55921251 13.68172686 4.73261464
0.79005205 13.61948367 3.33503466
6.51991024 11.62351192 0.71807132
6.47789308 5.81769634 4.78837733
0.76802607 11.61842312 2.07761307
0.72934114 5.79886885 3.40505235
2.40067696 16.58864530 5.63209780
6.50903683 7.80059041 6.13391073
6.50959632 9.72816420 10.16202349
0.76213001 7.82645985 7.50960064
0.76757663 9.81568800 8.82220079
6.51034945 13.62313241 10.26946062
0.80640104 13.73911805 8.95973039
6.52154562 11.74438196 6.12016095
6.47755912 5.79883162 10.21174105
0.76412517 11.82469742 7.49408038
0.73220989 5.82379363 8.83655355
2.67588540 7.79286718 0.69329225
2.67239003 9.77529980 4.80240270
4.59111655 7.79272459 2.07822331
4.59661781 9.72177009 3.46141456
2.72373265 13.59527486 4.63631074
4.66085850 13.63868954 3.34234060
2.69122233 11.60939408 0.75020250
2.64587003 5.81554970 4.78558695
4.61188409 11.63282816 2.08925293
4.56252138 5.80674884 3.40616588
2.67450727 7.80734338 6.12838307
2.68253597 9.73454260 10.17141625
4.59085761 7.81086955 7.50413844
4.59273538 9.78241823 8.82330446
2.67739978 13.58103774 10.31740000
4.57068619 13.63530950 8.95521277
2.67757680 11.76972539 6.12282974
2.64821824 5.79792773 10.21308552
4.59963094 11.76113449 7.47172008
4.56210735 5.81611295 8.83316983
4.61349088 16.68230994 8.00000204
2.75944645 14.99494022 5.62621891
0.85186246 14.94893999 2.29829793
2.56433986 4.51042350 5.85775773
0.64562575 4.48542983 2.34344574
2.79466682 14.92072837 0.50045480
1.11723691 15.30430330 8.29593380
2.56241474 4.48920141 0.44248760
0.64827159 4.53722875 7.74274066
6.56903799 15.00321606 5.78258756
4.70127392 14.98442149 2.32058584
6.39371201 4.51385925 5.86105475
4.47989891 4.49591158 2.34232712
6.59535936 14.95463940 0.47892626
4.54939733 15.05100711 8.04942016
6.39502531 4.49001640 0.44057558
4.47923636 4.52422779 7.74625724
0.09154186 15.01728451 1.62901292
7.15365121 4.43970819 6.51711949
1.40378957 4.40391669 1.68777634
2.02531503 15.03428599 1.14084302
0.38910325 15.63871855 7.84773605
7.15289134 4.40684212 1.09616772
1.41024566 4.45192073 7.09026652
7.18382344 15.72560970 5.60397901
3.93400067 15.02983162 1.65775876
3.32397913 4.43005688 6.51321060
5.23790188 4.41315037 1.68694306
5.83611029 15.04580434 1.13925222
3.32043226 4.40887835 1.09806478
5.23999544 4.44434161 7.09157956
3.28284844 19.09583881 7.14142565
3.66034769 17.44814992 6.62418490
6.10557876 17.23452519 7.74721450
2.37566744 17.25129924 4.16294659
4.11221832 17.30854127 9.37484025
0.94759197 16.98390142 6.22674595
3.28871017 20.11043044 7.23174283
4.64833408 17.63249831 5.74134041
--------------------------------------------------------------------------------------------------------
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 810218. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9203. 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 2356
Maximum index for augmentation-charges 4217 (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) : 0.2097946E+04 (-0.1160145E+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 = 23376.11291092
-Hartree energ DENC = -37558.12225725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.33935324
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02392500
eigenvalues EBANDS = -530.44693674
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.94649805 eV
energy without entropy = 2097.97042305 energy(sigma->0) = 2097.95447305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2234413E+04 (-0.2146113E+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 = 23376.11291092
-Hartree energ DENC = -37558.12225725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.33935324
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00688608
eigenvalues EBANDS = -2764.89088331
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.46663744 eV
energy without entropy = -136.47352352 energy(sigma->0) = -136.46893280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3251441E+03 (-0.3218731E+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 = 23376.11291092
-Hartree energ DENC = -37558.12225725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.33935324
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00365524
eigenvalues EBANDS = -3090.03171539
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.61070035 eV
energy without entropy = -461.61435559 energy(sigma->0) = -461.61191877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1253733E+02 (-0.1249226E+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 = 23376.11291092
-Hartree energ DENC = -37558.12225725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.33935324
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00367785
eigenvalues EBANDS = -3102.56906494
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.14802729 eV
energy without entropy = -474.15170514 energy(sigma->0) = -474.14925324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.4494488E+00 (-0.4491839E+00)
number of electron 326.0000066 magnetization
augmentation part 11.8393791 magnetization
Broyden mixing:
rms(total) = 0.41702E+01 rms(broyden)= 0.41661E+01
rms(prec ) = 0.43268E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23376.11291092
-Hartree energ DENC = -37558.12225725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.33935324
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00368265
eigenvalues EBANDS = -3103.01851850
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.59747605 eV
energy without entropy = -474.60115870 energy(sigma->0) = -474.59870360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2934398E+02 (-0.1267791E+02)
number of electron 326.0000058 magnetization
augmentation part 9.4613749 magnetization
Broyden mixing:
rms(total) = 0.24710E+01 rms(broyden)= 0.24700E+01
rms(prec ) = 0.24976E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0547
1.0547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23376.11291092
-Hartree energ DENC = -37947.97710192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.24862387
PAW double counting = 19781.81553308 -19112.35766749
entropy T*S EENTRO = 0.00457113
eigenvalues EBANDS = -2702.98223569
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.25349189 eV
energy without entropy = -445.25806302 energy(sigma->0) = -445.25501560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.2015837E+00 (-0.1621414E+01)
number of electron 326.0000057 magnetization
augmentation part 8.9043047 magnetization
Broyden mixing:
rms(total) = 0.10509E+01 rms(broyden)= 0.10507E+01
rms(prec ) = 0.10762E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1886
1.1886 1.1886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23376.11291092
-Hartree energ DENC = -38011.33331393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.88318246
PAW double counting = 27898.95798589 -27229.44805305
entropy T*S EENTRO = 0.00359741
eigenvalues EBANDS = -2645.51325947
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45507556 eV
energy without entropy = -445.45867297 energy(sigma->0) = -445.45627470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.5107326E+00 (-0.1881360E+00)
number of electron 326.0000058 magnetization
augmentation part 9.1408642 magnetization
Broyden mixing:
rms(total) = 0.45153E+00 rms(broyden)= 0.45148E+00
rms(prec ) = 0.46542E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4715
1.0337 1.0337 2.3471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23376.11291092
-Hartree energ DENC = -38023.50575086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.73502804
PAW double counting = 31125.43185546 -30455.65565662
entropy T*S EENTRO = 0.00335354
eigenvalues EBANDS = -2634.94795766
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.94434299 eV
energy without entropy = -444.94769652 energy(sigma->0) = -444.94546083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.5824372E-01 (-0.5310503E-01)
number of electron 326.0000058 magnetization
augmentation part 9.1879083 magnetization
Broyden mixing:
rms(total) = 0.85481E-01 rms(broyden)= 0.85456E-01
rms(prec ) = 0.91012E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4436
2.5160 1.0855 1.0855 1.0872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23376.11291092
-Hartree energ DENC = -38069.91995717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98983596
PAW double counting = 34162.80131463 -33493.26610851
entropy T*S EENTRO = 0.00339215
eigenvalues EBANDS = -2592.48936145
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.88609927 eV
energy without entropy = -444.88949141 energy(sigma->0) = -444.88722998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.9578859E-02 (-0.1348351E-01)
number of electron 326.0000057 magnetization
augmentation part 9.1424553 magnetization
Broyden mixing:
rms(total) = 0.51743E-01 rms(broyden)= 0.51692E-01
rms(prec ) = 0.55690E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4279
2.4198 1.6125 0.9919 1.0576 1.0576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23376.11291092
-Hartree energ DENC = -38079.72409919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72306751
PAW double counting = 34563.08225121 -33893.47751881
entropy T*S EENTRO = 0.00337891
eigenvalues EBANDS = -2583.49754288
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.89567813 eV
energy without entropy = -444.89905704 energy(sigma->0) = -444.89680443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.3104862E-02 (-0.1947327E-02)
number of electron 326.0000058 magnetization
augmentation part 9.1592386 magnetization
Broyden mixing:
rms(total) = 0.19450E-01 rms(broyden)= 0.19438E-01
rms(prec ) = 0.23796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4420
2.5535 1.8570 1.1739 0.9713 1.0482 1.0482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23376.11291092
-Hartree energ DENC = -38077.67292434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56685115
PAW double counting = 34405.53767979 -33735.81840213
entropy T*S EENTRO = 0.00335891
eigenvalues EBANDS = -2585.51013149
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.89878299 eV
energy without entropy = -444.90214190 energy(sigma->0) = -444.89990262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2958826E-02 (-0.7238401E-03)
number of electron 326.0000058 magnetization
augmentation part 9.1619943 magnetization
Broyden mixing:
rms(total) = 0.11943E-01 rms(broyden)= 0.11936E-01
rms(prec ) = 0.15664E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4471
2.7088 2.3507 1.0235 1.0235 0.9101 1.0564 1.0564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23376.11291092
-Hartree energ DENC = -38079.78522886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72977816
PAW double counting = 34402.88791951 -33733.16775369
entropy T*S EENTRO = 0.00335501
eigenvalues EBANDS = -2583.56459707
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.90174181 eV
energy without entropy = -444.90509683 energy(sigma->0) = -444.90286015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1966113E-02 (-0.1844871E-03)
number of electron 326.0000058 magnetization
augmentation part 9.1587143 magnetization
Broyden mixing:
rms(total) = 0.60506E-02 rms(broyden)= 0.60465E-02
rms(prec ) = 0.94812E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4236
2.6835 2.2896 1.1714 0.9713 1.0936 1.0936 1.0430 1.0430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23376.11291092
-Hartree energ DENC = -38080.75150973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80459808
PAW double counting = 34390.31633189 -33720.57916644
entropy T*S EENTRO = 0.00334973
eigenvalues EBANDS = -2582.69209657
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.90370793 eV
energy without entropy = -444.90705766 energy(sigma->0) = -444.90482451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.1664499E-02 (-0.7763170E-04)
number of electron 326.0000058 magnetization
augmentation part 9.1589807 magnetization
Broyden mixing:
rms(total) = 0.48986E-02 rms(broyden)= 0.48955E-02
rms(prec ) = 0.76851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4360
2.8626 2.0790 2.0790 0.9868 0.9868 1.0917 1.0917 0.9882 0.7583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23376.11291092
-Hartree energ DENC = -38080.72099496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81963870
PAW double counting = 34382.23867314 -33712.50638412
entropy T*S EENTRO = 0.00334906
eigenvalues EBANDS = -2582.73443937
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.90537243 eV
energy without entropy = -444.90872148 energy(sigma->0) = -444.90648878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.2379927E-02 (-0.4513783E-04)
number of electron 326.0000058 magnetization
augmentation part 9.1581025 magnetization
Broyden mixing:
rms(total) = 0.33260E-02 rms(broyden)= 0.33244E-02
rms(prec ) = 0.51581E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5360
3.5051 2.5148 2.3103 1.0287 1.0287 1.0475 1.0475 1.1630 0.9164 0.7980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23376.11291092
-Hartree energ DENC = -38080.86245055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85747572
PAW double counting = 34376.12292005 -33706.40180047
entropy T*S EENTRO = 0.00334803
eigenvalues EBANDS = -2582.62203025
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.90775235 eV
energy without entropy = -444.91110038 energy(sigma->0) = -444.90886836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.2296016E-02 (-0.6024014E-04)
number of electron 326.0000058 magnetization
augmentation part 9.1593444 magnetization
Broyden mixing:
rms(total) = 0.24587E-02 rms(broyden)= 0.24564E-02
rms(prec ) = 0.32028E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5417
3.8931 2.5399 2.3657 1.0030 1.0030 1.0088 1.0088 1.2124 1.0617 1.0617
0.8010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23376.11291092
-Hartree energ DENC = -38080.26016195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84747860
PAW double counting = 34360.54365884 -33690.82228109
entropy T*S EENTRO = 0.00334598
eigenvalues EBANDS = -2583.21687387
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.91004837 eV
energy without entropy = -444.91339435 energy(sigma->0) = -444.91116370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.9342634E-03 (-0.2750938E-04)
number of electron 326.0000057 magnetization
augmentation part 9.1610037 magnetization
Broyden mixing:
rms(total) = 0.23955E-02 rms(broyden)= 0.23942E-02
rms(prec ) = 0.27640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5809
4.4978 2.6464 1.8696 1.8696 1.0296 1.0296 1.1512 1.1512 0.9728 0.9728
0.9438 0.8365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23376.11291092
-Hartree energ DENC = -38079.81635494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84049187
PAW double counting = 34365.89397971 -33696.16946321
entropy T*S EENTRO = 0.00334633
eigenvalues EBANDS = -2583.65776752
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.91098263 eV
energy without entropy = -444.91432897 energy(sigma->0) = -444.91209808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.4372922E-03 (-0.7384685E-05)
number of electron 326.0000057 magnetization
augmentation part 9.1602591 magnetization
Broyden mixing:
rms(total) = 0.10296E-02 rms(broyden)= 0.10284E-02
rms(prec ) = 0.13400E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7351
6.1715 2.8412 2.3811 1.9974 0.9999 0.9999 1.0115 1.0115 1.1566 1.1566
1.1045 0.8626 0.8626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23376.11291092
-Hartree energ DENC = -38079.56931676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84079571
PAW double counting = 34372.86483310 -33703.13920610
entropy T*S EENTRO = 0.00334628
eigenvalues EBANDS = -2583.90665727
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.91141993 eV
energy without entropy = -444.91476621 energy(sigma->0) = -444.91253535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.3266713E-03 (-0.4753720E-05)
number of electron 326.0000057 magnetization
augmentation part 9.1600666 magnetization
Broyden mixing:
rms(total) = 0.57392E-03 rms(broyden)= 0.57336E-03
rms(prec ) = 0.73157E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7444
6.7066 3.0250 2.4536 2.0907 1.0368 1.0368 1.0114 1.0114 1.0990 1.0990
1.1491 0.8476 0.9272 0.9272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23376.11291092
-Hartree energ DENC = -38079.20476589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83746797
PAW double counting = 34379.55049969 -33709.82512610
entropy T*S EENTRO = 0.00334664
eigenvalues EBANDS = -2584.26795403
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.91174660 eV
energy without entropy = -444.91509323 energy(sigma->0) = -444.91286214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.8972441E-04 (-0.1659917E-05)
number of electron 326.0000057 magnetization
augmentation part 9.1597412 magnetization
Broyden mixing:
rms(total) = 0.49727E-03 rms(broyden)= 0.49668E-03
rms(prec ) = 0.58619E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7222
6.9706 3.1105 2.4938 2.1160 1.2142 1.2142 0.9728 0.9728 1.0188 1.0188
1.0515 0.8998 0.8394 0.9701 0.9701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23376.11291092
-Hartree energ DENC = -38079.05637258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83685114
PAW double counting = 34379.69338612 -33709.96870971
entropy T*S EENTRO = 0.00334670
eigenvalues EBANDS = -2584.41512311
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.91183632 eV
energy without entropy = -444.91518302 energy(sigma->0) = -444.91295189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.4678812E-04 (-0.7437644E-06)
number of electron 326.0000057 magnetization
augmentation part 9.1596896 magnetization
Broyden mixing:
rms(total) = 0.40838E-03 rms(broyden)= 0.40817E-03
rms(prec ) = 0.47255E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7535
7.3321 3.1359 2.3643 2.3643 1.4667 1.4667 1.0689 1.0689 1.0169 1.0169
1.0121 1.0121 0.9978 0.9584 0.9584 0.8165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23376.11291092
-Hartree energ DENC = -38078.94184538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83509214
PAW double counting = 34378.15325495 -33708.42826495
entropy T*S EENTRO = 0.00334671
eigenvalues EBANDS = -2584.52825171
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.91188311 eV
energy without entropy = -444.91522982 energy(sigma->0) = -444.91299868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.4169325E-04 (-0.3928817E-06)
number of electron 326.0000057 magnetization
augmentation part 9.1597411 magnetization
Broyden mixing:
rms(total) = 0.28387E-03 rms(broyden)= 0.28379E-03
rms(prec ) = 0.32791E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7957
7.6852 3.4569 2.7324 2.5631 1.9795 1.1756 1.1756 0.9750 0.9750 0.9893
0.9893 1.0341 1.0341 1.0343 1.0343 0.8620 0.8307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23376.11291092
-Hartree energ DENC = -38078.81873272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83382190
PAW double counting = 34376.17800392 -33706.45240849
entropy T*S EENTRO = 0.00334668
eigenvalues EBANDS = -2584.65074122
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.91192480 eV
energy without entropy = -444.91527148 energy(sigma->0) = -444.91304036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.2591682E-04 (-0.2946107E-06)
number of electron 326.0000057 magnetization
augmentation part 9.1596961 magnetization
Broyden mixing:
rms(total) = 0.21055E-03 rms(broyden)= 0.21045E-03
rms(prec ) = 0.23451E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8060
7.8940 3.7879 2.7985 2.2877 2.2877 1.2142 1.2142 1.0450 1.0450 1.0853
1.0853 0.9711 0.9711 1.0864 1.0163 1.0163 0.8513 0.8513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23376.11291092
-Hartree energ DENC = -38078.73816336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83422325
PAW double counting = 34375.92410603 -33706.19843701
entropy T*S EENTRO = 0.00334662
eigenvalues EBANDS = -2584.73181137
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.91195072 eV
energy without entropy = -444.91529734 energy(sigma->0) = -444.91306626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.9848671E-05 (-0.1742401E-06)
number of electron 326.0000057 magnetization
augmentation part 9.1596961 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23376.11291092
-Hartree energ DENC = -38078.69736006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83426999
PAW double counting = 34376.06365611 -33706.33817581
entropy T*S EENTRO = 0.00334657
eigenvalues EBANDS = -2584.77248249
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.91196057 eV
energy without entropy = -444.91530714 energy(sigma->0) = -444.91307609
--------------------------------------------------------------------------------------------------------
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 -89.3728 2 -89.4150 3 -89.3691 4 -89.3851 5 -89.7370
6 -89.6909 7 -89.2845 8 -89.7140 9 -89.2830 10 -89.7097
11 -91.6171 12 -89.3270 13 -89.3899 14 -89.3460 15 -89.4665
16 -89.6729 17 -89.7018 18 -89.4265 19 -89.7042 20 -89.4765
21 -89.7171 22 -89.3656 23 -89.4293 24 -89.3741 25 -89.3973
26 -89.8725 27 -89.6694 28 -89.2495 29 -89.7165 30 -89.2849
31 -89.7075 32 -89.3314 33 -89.3946 34 -89.3336 35 -89.4388
36 -89.5733 37 -89.8446 38 -89.4582 39 -89.7029 40 -89.4657
41 -89.7105 42 -91.3937 43 -76.9364 44 -76.5618 45 -76.5104
46 -76.5157 47 -76.4947 48 -76.3766 49 -76.5155 50 -76.5179
51 -76.5249 52 -76.5316 53 -76.5054 54 -76.5154 55 -76.5308
56 -76.8242 57 -76.5167 58 -76.5052 59 -39.7181 60 -39.8076
61 -39.8397 62 -39.7603 63 -41.2052 64 -39.8414 65 -39.8109
66 -40.7393 67 -39.6780 68 -39.8128 69 -39.8412 70 -39.7398
71 -39.8422 72 -39.8031 73 -38.3423 74 -71.0410 75 -81.3305
76 -81.3740 77 -81.2388 78 -81.9106 79 -78.6289 80 -82.2326
E-fermi : -0.2069 XC(G=0): -5.5300 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.7149 2.00000
2 -26.1339 2.00000
3 -25.6792 2.00000
4 -25.3841 2.00000
5 -25.1988 2.00000
6 -22.6925 2.00000
7 -21.3145 2.00000
8 -21.2374 2.00000
9 -21.1945 2.00000
10 -20.9370 2.00000
11 -20.8541 2.00000
12 -20.8267 2.00000
13 -20.7565 2.00000
14 -20.7446 2.00000
15 -20.7257 2.00000
16 -20.7111 2.00000
17 -20.7100 2.00000
18 -20.7035 2.00000
19 -20.6996 2.00000
20 -20.2724 2.00000
21 -20.2095 2.00000
22 -20.1885 2.00000
23 -15.8881 2.00000
24 -11.9553 2.00000
25 -11.3348 2.00000
26 -11.0734 2.00000
27 -10.8895 2.00000
28 -10.7928 2.00000
29 -10.6623 2.00000
30 -10.4258 2.00000
31 -10.3681 2.00000
32 -10.2697 2.00000
33 -10.1335 2.00000
34 -9.9588 2.00000
35 -9.9417 2.00000
36 -9.8065 2.00000
37 -9.7892 2.00000
38 -9.7182 2.00000
39 -9.6728 2.00000
40 -9.6625 2.00000
41 -9.5763 2.00000
42 -9.4534 2.00000
43 -9.2334 2.00000
44 -9.2209 2.00000
45 -9.1372 2.00000
46 -9.1165 2.00000
47 -9.0096 2.00000
48 -8.9553 2.00000
49 -8.8834 2.00000
50 -8.7162 2.00000
51 -8.6920 2.00000
52 -8.6709 2.00000
53 -8.4080 2.00000
54 -8.3879 2.00000
55 -8.2725 2.00000
56 -8.1960 2.00000
57 -8.1583 2.00000
58 -7.9958 2.00000
59 -7.9190 2.00000
60 -7.8211 2.00000
61 -7.7036 2.00000
62 -7.5551 2.00000
63 -7.4697 2.00000
64 -7.4338 2.00000
65 -7.4143 2.00000
66 -7.3587 2.00000
67 -7.2470 2.00000
68 -7.2104 2.00000
69 -7.1676 2.00000
70 -6.8589 2.00000
71 -6.7475 2.00000
72 -6.6585 2.00000
73 -6.6468 2.00000
74 -6.5853 2.00000
75 -6.5057 2.00000
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202 4.1584 -0.00000
203 4.1927 -0.00000
204 4.2025 -0.00000
--------------------------------------------------------------------------------------------------------
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
19.138 26.704 0.002 0.001 0.000 0.003 0.002 0.000
26.704 37.268 0.002 0.001 0.000 0.004 0.003 0.000
0.002 0.002 4.287 -0.000 -0.000 7.994 -0.001 -0.000
0.001 0.001 -0.000 4.287 -0.000 -0.001 7.994 -0.000
0.000 0.000 -0.000 -0.000 4.287 -0.000 -0.000 7.994
0.003 0.004 7.994 -0.001 -0.000 14.917 -0.001 -0.000
0.002 0.003 -0.001 7.994 -0.000 -0.001 14.917 -0.000
0.000 0.000 -0.000 -0.000 7.994 -0.000 -0.000 14.917
total augmentation occupancy for first ion, spin component: 1
5.549 -2.073 -0.010 0.057 -0.005 0.007 -0.018 0.002
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-0.010 -0.013 2.942 0.011 0.006 -0.656 0.002 -0.002
0.057 -0.044 0.011 2.897 0.007 0.002 -0.650 -0.002
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-0.018 0.011 0.002 -0.650 -0.002 -0.001 0.154 0.001
0.002 -0.001 -0.002 -0.002 -0.653 0.001 0.001 0.154
------------------------ 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 29677.88437-35101.42819 28799.59119 59.05828 -22.84609 -62.56893
Hartree 34009.62659-28723.08179 32792.00786 5.15113 13.65799 17.69992
E(xc) -1328.51953 -1329.39684 -1327.11348 0.29937 -0.02937 -0.28211
Local -67934.64742 59544.58332-65816.19265 -60.01530 -0.03380 23.05413
n-local 908.28015 900.25004 904.75576 -0.52637 -1.74513 -0.51605
augment -26.22232 -19.02336 -23.42659 -0.43394 0.69990 2.95626
Kinetic 4554.86860 4554.78301 4507.14606 -4.14806 8.33704 16.11895
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.8270876 -28.7571560 -18.6751926 -0.6148887 -1.9594658 -3.5378299
in kB 4.4388259 -21.9059705 -14.2259623 -0.4683959 -1.4926372 -2.6949674
external PRESSURE = -10.5643690 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50744 7.79171 0.69288 -0.000098 0.014782 -0.151555
6.51436 9.75400 4.80552 -0.031209 0.029322 0.188496
0.75970 7.78777 2.07808 0.010246 0.022401 0.160848
0.76022 9.71593 3.45487 0.001094 0.005757 -0.162734
6.55921 13.68173 4.73261 0.016747 0.100191 0.207121
0.79005 13.61948 3.33503 -0.139841 -0.144151 -0.132726
6.51991 11.62351 0.71807 -0.020429 -0.006602 -0.219877
6.47789 5.81770 4.78838 0.004073 0.016313 0.071194
0.76803 11.61842 2.07761 -0.076330 -0.037239 0.159594
0.72934 5.79887 3.40505 0.004883 0.021659 -0.060644
2.40068 16.58865 5.63210 0.487756 0.239273 0.197929
6.50904 7.80059 6.13391 0.015297 0.009172 -0.155337
6.50960 9.72816 10.16202 0.049077 0.052956 0.199476
0.76213 7.82646 7.50960 0.010679 0.041436 0.182902
0.76758 9.81569 8.82220 -0.004369 -0.017556 -0.252908
6.51035 13.62313 10.26946 0.186549 0.091279 0.155351
0.80640 13.73912 8.95973 0.152854 0.726743 -0.382881
6.52155 11.74438 6.12016 0.003554 -0.038550 -0.262725
6.47756 5.79883 10.21174 0.008885 0.014156 0.065287
0.76413 11.82470 7.49408 0.022350 -0.062936 0.255642
0.73221 5.82379 8.83655 0.004004 0.043910 -0.090643
2.67589 7.79287 0.69329 -0.009571 -0.005343 -0.158834
2.67239 9.77530 4.80240 0.042308 -0.046079 0.225846
4.59112 7.79272 2.07822 0.003239 0.061435 0.171197
4.59662 9.72177 3.46141 -0.001785 0.021197 -0.161931
2.72373 13.59527 4.63631 -0.013019 0.562975 0.433589
4.66086 13.63869 3.34234 0.099097 0.000153 -0.084197
2.69122 11.60939 0.75020 0.019955 -0.045774 -0.157894
2.64587 5.81555 4.78559 -0.001027 0.045723 0.089387
4.61188 11.63283 2.08925 0.109376 -0.041386 0.092655
4.56252 5.80675 3.40617 -0.005369 0.010731 -0.057488
2.67451 7.80734 6.12838 -0.003597 0.010569 -0.193718
2.68254 9.73454 10.17142 -0.032867 -0.023831 0.197730
4.59086 7.81087 7.50414 -0.016694 0.011958 0.175826
4.59274 9.78242 8.82330 0.003668 0.015605 -0.282938
2.67740 13.58104 10.31740 0.145446 -0.041323 0.218998
4.57069 13.63531 8.95521 0.107848 0.085795 -0.271749
2.67758 11.76973 6.12283 -0.029579 -0.353479 -0.190028
2.64822 5.79793 10.21309 -0.006880 0.018169 0.071988
4.59963 11.76113 7.47172 0.001332 -0.068384 0.361435
4.56211 5.81611 8.83317 0.002104 0.023251 -0.085549
4.61349 16.68231 8.00000 -0.276235 -0.095443 -0.137201
2.75945 14.99494 5.62622 -0.594434 0.745780 -0.439766
0.85186 14.94894 2.29830 -0.079370 -0.001709 -0.068121
2.56434 4.51042 5.85776 0.038202 0.036138 0.023169
0.64563 4.48543 2.34345 0.035567 0.030215 -0.024393
2.79467 14.92073 0.50045 0.020807 -0.023199 0.061699
1.11724 15.30430 8.29593 2.155113 -2.579748 1.989900
2.56241 4.48920 0.44249 0.032625 0.022754 0.022714
0.64827 4.53723 7.74274 0.034215 0.028754 -0.016623
6.56904 15.00322 5.78259 -0.274641 -0.619318 -0.086102
4.70127 14.98442 2.32059 -0.084725 -0.139045 -0.014915
6.39371 4.51386 5.86105 0.038107 0.018942 0.023627
4.47990 4.49591 2.34233 0.034531 0.013500 -0.027409
6.59536 14.95464 0.47893 -0.039926 -0.092709 -0.037655
4.54940 15.05101 8.04942 0.071963 0.958461 -0.015664
6.39503 4.49002 0.44058 0.028878 0.016034 0.026632
4.47924 4.52423 7.74626 0.037790 0.014271 -0.021183
0.09154 15.01728 1.62901 0.054410 0.038307 0.069150
7.15365 4.43971 6.51712 -0.032360 -0.004388 -0.028322
1.40379 4.40392 1.68778 -0.032083 -0.001466 0.030363
2.02532 15.03429 1.14084 -0.020063 0.044597 0.016371
0.38910 15.63872 7.84774 -2.685173 1.535581 -1.677600
7.15289 4.40684 1.09617 -0.028281 -0.001695 -0.027343
1.41025 4.45192 7.09027 -0.030070 0.003292 0.031004
7.18382 15.72561 5.60398 0.186763 0.468504 -0.108380
3.93400 15.02983 1.65776 0.057315 0.069131 0.024285
3.32398 4.43006 6.51321 -0.035013 0.006548 -0.031932
5.23790 4.41315 1.68694 -0.028239 -0.004653 0.024513
5.83611 15.04580 1.13925 0.008802 0.033277 -0.004310
3.32043 4.40888 1.09806 -0.026055 -0.003859 -0.024480
5.24000 4.44434 7.09158 -0.031610 -0.002458 0.031947
3.28285 19.09584 7.14143 0.089228 1.946839 -0.010750
3.66035 17.44815 6.62418 -3.159163 -1.582488 3.345868
6.10558 17.23453 7.74721 -0.505670 -0.433743 0.284559
2.37567 17.25130 4.16295 0.213310 -0.445345 0.736126
4.11222 17.30854 9.37484 -0.067251 -0.109547 -0.181457
0.94759 16.98390 6.22675 0.428654 -0.325654 -0.270902
3.28871 20.11043 7.23174 -0.079876 -2.023376 -0.101074
4.64833 17.63250 5.74134 3.424200 1.094639 -3.752474
-----------------------------------------------------------------------------------
total drift: 0.049102 0.050613 0.028900
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.9119605678 eV
energy without entropy= -444.9153071351 energy(sigma->0) = -444.91307609
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.723 0.927 0.057 1.707
2 0.722 0.930 0.061 1.714
3 0.723 0.927 0.057 1.708
4 0.722 0.936 0.063 1.721
5 0.705 0.918 0.150 1.774
6 0.707 0.935 0.152 1.794
7 0.724 0.941 0.060 1.724
8 0.706 0.915 0.147 1.768
9 0.723 0.947 0.061 1.731
10 0.706 0.916 0.147 1.769
11 0.626 0.907 0.438 1.971
12 0.724 0.930 0.058 1.712
13 0.722 0.934 0.063 1.719
14 0.724 0.924 0.057 1.705
15 0.723 0.919 0.060 1.701
16 0.709 0.922 0.147 1.778
17 0.707 0.907 0.136 1.750
18 0.722 0.930 0.058 1.710
19 0.706 0.917 0.148 1.771
20 0.723 0.919 0.056 1.698
21 0.706 0.914 0.147 1.767
22 0.723 0.927 0.057 1.708
23 0.722 0.926 0.061 1.709
24 0.723 0.926 0.057 1.707
25 0.722 0.932 0.062 1.716
26 0.712 0.914 0.142 1.767
27 0.708 0.931 0.150 1.790
28 0.723 0.952 0.062 1.737
29 0.706 0.914 0.147 1.766
30 0.723 0.945 0.060 1.728
31 0.706 0.916 0.147 1.770
32 0.724 0.927 0.057 1.708
33 0.722 0.935 0.063 1.719
34 0.724 0.928 0.057 1.709
35 0.722 0.927 0.061 1.710
36 0.709 0.943 0.153 1.805
37 0.707 0.913 0.153 1.773
38 0.722 0.934 0.058 1.714
39 0.706 0.917 0.148 1.771
40 0.722 0.927 0.057 1.706
41 0.706 0.915 0.147 1.768
42 0.624 0.913 0.448 1.984
43 1.243 2.937 0.006 4.185
44 1.248 2.931 0.009 4.187
45 1.247 2.930 0.009 4.186
46 1.247 2.929 0.009 4.186
47 1.247 2.934 0.009 4.191
48 1.254 2.938 0.012 4.205
49 1.247 2.930 0.009 4.186
50 1.247 2.931 0.009 4.186
51 1.247 2.936 0.010 4.193
52 1.249 2.927 0.009 4.185
53 1.247 2.930 0.009 4.186
54 1.247 2.930 0.009 4.186
55 1.248 2.930 0.009 4.186
56 1.236 2.958 0.005 4.199
57 1.247 2.930 0.009 4.186
58 1.247 2.930 0.009 4.186
59 0.136 0.006 0.000 0.142
60 0.138 0.006 0.000 0.144
61 0.139 0.006 0.000 0.145
62 0.138 0.006 0.000 0.144
63 0.172 0.008 0.001 0.180
64 0.139 0.006 0.000 0.145
65 0.138 0.006 0.000 0.144
66 0.154 0.006 0.000 0.160
67 0.136 0.006 0.000 0.142
68 0.138 0.006 0.000 0.144
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.138 0.006 0.000 0.144
73 0.124 0.005 0.000 0.129
74 0.992 2.062 0.033 3.087
75 1.475 3.743 0.006 5.224
76 1.476 3.736 0.006 5.218
77 1.476 3.744 0.006 5.226
78 1.475 3.745 0.005 5.226
79 1.473 3.720 0.006 5.199
80 1.487 3.703 0.017 5.207
--------------------------------------------------
tot 61.82 110.35 4.89 177.06
total amount of memory used by VASP MPI-rank0 810218. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9203. 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): 691.631
User time (sec): 690.079
System time (sec): 1.552
Elapsed time (sec): 691.703
Maximum memory used (kb): 1584576.
Average memory used (kb): N/A
Minor page faults: 163150
Major page faults: 0
Voluntary context switches: 7249