iterations/neb0_image05_iter15_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 11:22:53
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 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 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 2.36 3 2.36 23 2.36
5 0.857 0.542 0.437- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.307- 44 1.68 5 2.35 26 2.35 9 2.35
7 0.848 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.334 0.658 0.521- 76 1.56 78 1.64 43 1.66 74 1.72
12 0.849 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 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.37
16 0.850 0.537 0.949- 55 1.68 17 2.34 7 2.35 37 2.36
17 0.099 0.540 0.825- 48 1.65 16 2.34 36 2.36 20 2.40
18 0.851 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.691- 18 2.37 38 2.37 15 2.37 17 2.40
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.37
24 0.599 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.33 23 2.35 2 2.36 24 2.36
26 0.353 0.539 0.433- 43 1.65 6 2.35 27 2.36 38 2.38
27 0.606 0.539 0.310- 52 1.68 26 2.36 5 2.36 30 2.37
28 0.352 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.601 0.460 0.196- 25 2.33 7 2.36 28 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.308 0.565- 23 2.35 34 2.37 14 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 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.38
36 0.351 0.537 0.951- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.598 0.540 0.823- 56 1.65 36 2.35 16 2.36 40 2.39
38 0.350 0.463 0.563- 23 2.37 40 2.37 20 2.37 26 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.464 0.691- 38 2.37 18 2.38 35 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.604 0.660 0.742- 75 1.60 77 1.60 56 1.64 74 1.74
43 0.350 0.592 0.522- 26 1.65 11 1.66
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.124 0.600 0.763- 63 1.00 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 0.856 0.594 0.529- 66 0.98 5 1.66
52 0.615 0.590 0.210- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.863 0.590 0.044- 70 1.02 16 1.68
56 0.592 0.595 0.742- 42 1.64 37 1.65
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 0.151- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.051 0.627 0.720- 48 1.00
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.947 0.621 0.526- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.02
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.441 0.750 0.650- 79 0.84
74 0.468 0.687 0.630- 11 1.72 42 1.74
75 0.803 0.677 0.720- 42 1.60
76 0.341 0.679 0.386- 11 1.56
77 0.549 0.681 0.877- 42 1.60
78 0.131 0.668 0.565- 11 1.64
79 0.430 0.783 0.666- 73 0.84
80 0.571 0.728 0.514-
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)
0.848641790 0.307326480 0.062978210
0.849179670 0.385191920 0.444562580
0.098543670 0.307165290 0.192724510
0.098758510 0.383282990 0.317717290
0.857294570 0.541681960 0.436580530
0.102952970 0.537401450 0.306684620
0.847687370 0.458633420 0.066101970
0.845024500 0.229465240 0.442024510
0.099220070 0.458390120 0.192310860
0.094913100 0.228725080 0.314040230
0.334130290 0.657799260 0.521376190
0.848951050 0.307826990 0.564700220
0.849232350 0.383943500 0.939100200
0.098740510 0.308512360 0.693987550
0.099781320 0.386756490 0.812494820
0.849702600 0.537051610 0.949475880
0.099137280 0.540439010 0.825052940
0.850576290 0.464060760 0.561757010
0.845066200 0.228689340 0.942555950
0.099672760 0.464751780 0.691081800
0.095150690 0.229682760 0.815024820
0.348600360 0.307323300 0.063074130
0.349359050 0.384733990 0.443860630
0.598683390 0.307429490 0.192667310
0.599624980 0.383588720 0.317792660
0.352576740 0.539172120 0.433187910
0.606394930 0.539431510 0.309967860
0.351705290 0.458487960 0.067445180
0.344957040 0.229203090 0.441856860
0.600740420 0.459684540 0.196299470
0.595034500 0.228931190 0.314070470
0.348406970 0.307541940 0.564662980
0.349977570 0.384001150 0.939509740
0.598668570 0.308066030 0.693302260
0.599534730 0.386033980 0.812196540
0.350703330 0.536820900 0.950983880
0.598468170 0.540143450 0.823279400
0.350393400 0.463120460 0.562709220
0.345065590 0.228687260 0.942671180
0.600611270 0.464400950 0.691388570
0.595004910 0.229443790 0.814964640
0.604402940 0.660006940 0.742434400
0.350248170 0.592363600 0.521807470
0.112268610 0.589596730 0.211040760
0.334044800 0.177897500 0.540970960
0.083804520 0.177059850 0.215945160
0.362429180 0.589014630 0.046249140
0.124101920 0.599546330 0.763250270
0.333939050 0.177154820 0.041114020
0.084142050 0.178942870 0.714375120
0.856055660 0.593749000 0.528963860
0.614945540 0.590199920 0.210360310
0.833900390 0.178234220 0.541332610
0.584143070 0.177300290 0.215854770
0.862526580 0.589600790 0.043791030
0.591860790 0.595414720 0.742447110
0.834063390 0.177171590 0.041033390
0.583956390 0.178600030 0.714606240
0.012433640 0.593679590 0.150669150
0.933126250 0.174921860 0.601481330
0.182814770 0.173515450 0.155855850
0.262282330 0.593633420 0.106305910
0.050791140 0.626587270 0.719538250
0.933003170 0.173648360 0.101212930
0.183576890 0.175321020 0.654496020
0.946587260 0.621205990 0.525780650
0.513765640 0.594151660 0.150662480
0.433113180 0.174533330 0.601196210
0.683083580 0.173730760 0.155695210
0.762753250 0.593664880 0.104872200
0.432978950 0.173651360 0.101203550
0.683304680 0.175161660 0.654586130
0.440532040 0.750170560 0.650433230
0.468198550 0.686610970 0.629881050
0.803034120 0.676911820 0.720387020
0.340990040 0.679162590 0.385999170
0.549497430 0.680878090 0.876506790
0.131151060 0.667593600 0.564606540
0.430230050 0.782752360 0.665516900
0.571092860 0.728070240 0.513564490
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)
0.84864179 0.30732648 0.06297821
0.84917967 0.38519192 0.44456258
0.09854367 0.30716529 0.19272451
0.09875851 0.38328299 0.31771729
0.85729457 0.54168196 0.43658053
0.10295297 0.53740145 0.30668462
0.84768737 0.45863342 0.06610197
0.84502450 0.22946524 0.44202451
0.09922007 0.45839012 0.19231086
0.09491310 0.22872508 0.31404023
0.33413029 0.65779926 0.52137619
0.84895105 0.30782699 0.56470022
0.84923235 0.38394350 0.93910020
0.09874051 0.30851236 0.69398755
0.09978132 0.38675649 0.81249482
0.84970260 0.53705161 0.94947588
0.09913728 0.54043901 0.82505294
0.85057629 0.46406076 0.56175701
0.84506620 0.22868934 0.94255595
0.09967276 0.46475178 0.69108180
0.09515069 0.22968276 0.81502482
0.34860036 0.30732330 0.06307413
0.34935905 0.38473399 0.44386063
0.59868339 0.30742949 0.19266731
0.59962498 0.38358872 0.31779266
0.35257674 0.53917212 0.43318791
0.60639493 0.53943151 0.30996786
0.35170529 0.45848796 0.06744518
0.34495704 0.22920309 0.44185686
0.60074042 0.45968454 0.19629947
0.59503450 0.22893119 0.31407047
0.34840697 0.30754194 0.56466298
0.34997757 0.38400115 0.93950974
0.59866857 0.30806603 0.69330226
0.59953473 0.38603398 0.81219654
0.35070333 0.53682090 0.95098388
0.59846817 0.54014345 0.82327940
0.35039340 0.46312046 0.56270922
0.34506559 0.22868726 0.94267118
0.60061127 0.46440095 0.69138857
0.59500491 0.22944379 0.81496464
0.60440294 0.66000694 0.74243440
0.35024817 0.59236360 0.52180747
0.11226861 0.58959673 0.21104076
0.33404480 0.17789750 0.54097096
0.08380452 0.17705985 0.21594516
0.36242918 0.58901463 0.04624914
0.12410192 0.59954633 0.76325027
0.33393905 0.17715482 0.04111402
0.08414205 0.17894287 0.71437512
0.85605566 0.59374900 0.52896386
0.61494554 0.59019992 0.21036031
0.83390039 0.17823422 0.54133261
0.58414307 0.17730029 0.21585477
0.86252658 0.58960079 0.04379103
0.59186079 0.59541472 0.74244711
0.83406339 0.17717159 0.04103339
0.58395639 0.17860003 0.71460624
0.01243364 0.59367959 0.15066915
0.93312625 0.17492186 0.60148133
0.18281477 0.17351545 0.15585585
0.26228233 0.59363342 0.10630591
0.05079114 0.62658727 0.71953825
0.93300317 0.17364836 0.10121293
0.18357689 0.17532102 0.65449602
0.94658726 0.62120599 0.52578065
0.51376564 0.59415166 0.15066248
0.43311318 0.17453333 0.60119621
0.68308358 0.17373076 0.15569521
0.76275325 0.59366488 0.10487220
0.43297895 0.17365136 0.10120355
0.68330468 0.17516166 0.65458613
0.44053204 0.75017056 0.65043323
0.46819855 0.68661097 0.62988105
0.80303412 0.67691182 0.72038702
0.34099004 0.67916259 0.38599917
0.54949743 0.68087809 0.87650679
0.13115106 0.66759360 0.56460654
0.43023005 0.78275236 0.66551690
0.57109286 0.72807024 0.51356449
position of ions in cartesian coordinates (Angst):
6.50322690 7.78341190 0.68251124
6.50734873 9.75544760 4.81784027
0.75515000 7.77932957 2.08860562
0.75679634 9.70710166 3.44318488
6.56953402 13.71874566 4.73133671
0.78893890 13.61033660 3.32362096
6.49591309 11.61544172 0.71636424
6.47550725 5.81148256 4.79033454
0.76033332 11.60927986 2.08412279
0.72732858 5.79273712 3.40333562
2.56047383 16.65955562 5.65028933
6.50559679 7.79608791 6.11980311
6.50775242 9.72382987 10.17727303
0.75665840 7.81344573 7.52092352
0.76463423 9.79507222 8.80521761
6.51135599 13.60147649 10.28971698
0.75969889 13.68726646 8.94131322
6.51805117 11.75289562 6.08790677
6.47582680 5.79183196 10.21472389
0.76380233 11.77039653 7.48943315
0.72914925 5.81699152 8.83263588
2.67135942 7.78333136 0.68355075
2.67717334 9.74384998 4.81023305
4.58777069 7.78602075 2.08798573
4.59498618 9.71484464 3.44400168
2.70183082 13.65518095 4.69457001
4.64686499 13.66175031 3.35920229
2.69515281 11.61175777 0.73092095
2.64344029 5.80484330 4.78851767
4.60353391 11.64206260 2.12734839
4.55980888 5.79795710 3.40366334
2.66987745 7.78886868 6.11939953
2.68191312 9.72528993 10.18171132
4.58765712 7.80214189 7.51349685
4.59429459 9.77677378 8.80198508
2.68747469 13.59563348 10.30605956
4.58612143 13.67978104 8.92209291
2.68509966 11.72908139 6.09822612
2.64427212 5.79177928 10.21597267
4.60254422 11.76151134 7.49275769
4.55958213 5.81093931 8.83198369
4.63160017 16.71546776 8.04595463
2.68398675 15.00231901 5.65496322
0.86032559 14.93224470 2.28710359
2.55981871 4.50546766 5.86264295
0.64220242 4.48425317 2.34025384
2.77733105 14.91750232 0.50121395
0.95100542 15.18423026 8.27154162
2.55900833 4.48665840 0.44556332
0.64478894 4.53194291 7.74186891
6.56004013 15.03740592 5.73251888
4.71238917 14.94752121 2.27972937
6.39026208 4.51399550 5.86656224
4.47634676 4.49034260 2.33927426
6.60962744 14.93234753 0.47457478
4.53548842 15.07959228 8.04609237
6.39151116 4.48708312 0.44468952
4.47491621 4.52326008 7.74437362
0.09528023 15.03564803 1.63284075
7.15063977 4.43010601 6.51840956
1.40092786 4.39448699 1.68905037
2.00989572 15.03447872 1.15206479
0.38921758 15.86907452 7.79782310
7.14969659 4.39785310 1.09687084
1.40676807 4.44021522 7.09294354
7.25379283 15.73278714 5.69802161
3.93703748 15.04760377 1.63276847
3.31898961 4.42026602 6.51531964
5.23453778 4.39993997 1.68730947
5.84505443 15.03527548 1.13652730
3.31796099 4.39792907 1.09676918
5.23623209 4.43617923 7.09392008
3.37584108 18.99896964 7.04891403
3.58785231 17.38924675 6.82618471
6.15373076 17.14360414 7.80702144
2.61304078 17.20060759 4.18317337
4.21085376 17.24405468 9.49893197
1.00502369 16.90760903 6.11878787
3.29689590 19.82414282 7.21237968
4.37634170 18.43925251 5.56563190
--------------------------------------------------------------------------------------------------------
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 810212. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9197. 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 2350
Maximum index for augmentation-charges 4210 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2096077E+04 (-0.1161333E+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 = 23113.74028245
-Hartree energ DENC = -37287.68719151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12081412
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00357148
eigenvalues EBANDS = -540.18087400
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.07681246 eV
energy without entropy = 2096.08038394 energy(sigma->0) = 2096.07800295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2235252E+04 (-0.2143373E+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 = 23113.74028245
-Hartree energ DENC = -37287.68719151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12081412
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00405816
eigenvalues EBANDS = -2775.44085816
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.17554206 eV
energy without entropy = -139.17960022 energy(sigma->0) = -139.17689478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3234190E+03 (-0.3183117E+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 = 23113.74028245
-Hartree energ DENC = -37287.68719151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12081412
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03159149
eigenvalues EBANDS = -3098.82422569
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.59455923 eV
energy without entropy = -462.56296774 energy(sigma->0) = -462.58402874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1292847E+02 (-0.1287799E+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 = 23113.74028245
-Hartree energ DENC = -37287.68719151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12081412
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03119790
eigenvalues EBANDS = -3111.75309373
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.52303369 eV
energy without entropy = -475.49183579 energy(sigma->0) = -475.51263439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4818093E+00 (-0.4815015E+00)
number of electron 325.9999700 magnetization
augmentation part 12.2793146 magnetization
Broyden mixing:
rms(total) = 0.42986E+01 rms(broyden)= 0.42953E+01
rms(prec ) = 0.44982E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23113.74028245
-Hartree energ DENC = -37287.68719151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12081412
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03135660
eigenvalues EBANDS = -3112.23474434
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.00484300 eV
energy without entropy = -475.97348639 energy(sigma->0) = -475.99439080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.2673807E+02 (-0.1516825E+02)
number of electron 325.9999787 magnetization
augmentation part 8.7133448 magnetization
Broyden mixing:
rms(total) = 0.33472E+01 rms(broyden)= 0.33451E+01
rms(prec ) = 0.35827E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6856
0.6856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23113.74028245
-Hartree energ DENC = -37694.88853726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.81053925
PAW double counting = 19902.64739697 -19233.96575578
entropy T*S EENTRO = -0.00346856
eigenvalues EBANDS = -2698.48910898
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.26677771 eV
energy without entropy = -449.26330915 energy(sigma->0) = -449.26562152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.3646337E+00 (-0.1117895E+02)
number of electron 325.9999732 magnetization
augmentation part 9.4517674 magnetization
Broyden mixing:
rms(total) = 0.19022E+01 rms(broyden)= 0.19000E+01
rms(prec ) = 0.20337E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8339
1.1960 0.4718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23113.74028245
-Hartree energ DENC = -37717.48746119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.44299006
PAW double counting = 24711.50234071 -24041.77963453
entropy T*S EENTRO = -0.01013490
eigenvalues EBANDS = -2677.92166822
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.63141143 eV
energy without entropy = -449.62127653 energy(sigma->0) = -449.62803313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.4419541E+01 (-0.1092120E+01)
number of electron 325.9999750 magnetization
augmentation part 9.1843606 magnetization
Broyden mixing:
rms(total) = 0.11113E+01 rms(broyden)= 0.11088E+01
rms(prec ) = 0.11583E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9194
1.3145 0.9856 0.4581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23113.74028245
-Hartree energ DENC = -37764.77551739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.73831367
PAW double counting = 29834.11864444 -29164.89951927
entropy T*S EENTRO = 0.00421447
eigenvalues EBANDS = -2630.02016339
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.21187081 eV
energy without entropy = -445.21608528 energy(sigma->0) = -445.21327563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.6585987E+00 (-0.1486288E+01)
number of electron 325.9999758 magnetization
augmentation part 9.1225214 magnetization
Broyden mixing:
rms(total) = 0.66022E+00 rms(broyden)= 0.65904E+00
rms(prec ) = 0.68591E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9371
1.7079 0.9431 0.4852 0.6121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23113.74028245
-Hartree energ DENC = -37784.74484865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.06104419
PAW double counting = 32498.46448213 -31829.68722793
entropy T*S EENTRO = -0.02533619
eigenvalues EBANDS = -2611.24354231
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.55327211 eV
energy without entropy = -444.52793592 energy(sigma->0) = -444.54482671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.3501931E+00 (-0.1741265E+00)
number of electron 325.9999756 magnetization
augmentation part 9.2212632 magnetization
Broyden mixing:
rms(total) = 0.36045E+00 rms(broyden)= 0.36036E+00
rms(prec ) = 0.37306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0979
2.1489 1.1201 1.1201 0.6439 0.4562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23113.74028245
-Hartree energ DENC = -37798.39582987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.76981789
PAW double counting = 34201.47585721 -33532.39294575
entropy T*S EENTRO = -0.02377190
eigenvalues EBANDS = -2599.25836325
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20307902 eV
energy without entropy = -444.17930712 energy(sigma->0) = -444.19515505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.5259019E-01 (-0.1612103E+00)
number of electron 325.9999751 magnetization
augmentation part 9.2454388 magnetization
Broyden mixing:
rms(total) = 0.24827E+00 rms(broyden)= 0.24732E+00
rms(prec ) = 0.26431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0415
2.0356 1.2701 0.4555 0.9126 0.7875 0.7875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23113.74028245
-Hartree energ DENC = -37818.08571783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.49254045
PAW double counting = 35114.49129779 -34445.24519207
entropy T*S EENTRO = -0.01809671
eigenvalues EBANDS = -2581.51265748
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25566920 eV
energy without entropy = -444.23757249 energy(sigma->0) = -444.24963697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.9812188E-01 (-0.2809707E-01)
number of electron 325.9999753 magnetization
augmentation part 9.2137787 magnetization
Broyden mixing:
rms(total) = 0.89099E-01 rms(broyden)= 0.88947E-01
rms(prec ) = 0.94952E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1834
2.2012 2.2012 0.4558 0.9023 0.9023 0.8105 0.8105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23113.74028245
-Hartree energ DENC = -37816.19536282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55018574
PAW double counting = 34965.60996849 -34296.35371294
entropy T*S EENTRO = -0.01869842
eigenvalues EBANDS = -2583.37208403
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15754733 eV
energy without entropy = -444.13884891 energy(sigma->0) = -444.15131452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3294881E-02 (-0.1173814E-01)
number of electron 325.9999755 magnetization
augmentation part 9.1975277 magnetization
Broyden mixing:
rms(total) = 0.55111E-01 rms(broyden)= 0.54586E-01
rms(prec ) = 0.59666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1855
2.3959 2.3959 0.8790 0.8790 0.4563 0.8564 0.8564 0.7653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23113.74028245
-Hartree energ DENC = -37816.90521242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77891361
PAW double counting = 34850.16700181 -34180.80404986
entropy T*S EENTRO = -0.02241292
eigenvalues EBANDS = -2582.99723908
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16084221 eV
energy without entropy = -444.13842929 energy(sigma->0) = -444.15337123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1368942E-02 (-0.3516639E-02)
number of electron 325.9999753 magnetization
augmentation part 9.2175080 magnetization
Broyden mixing:
rms(total) = 0.32355E-01 rms(broyden)= 0.32120E-01
rms(prec ) = 0.37672E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1481
2.4084 2.4084 0.4566 0.9326 0.9326 0.7814 0.7814 0.8159 0.8159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23113.74028245
-Hartree energ DENC = -37817.48611678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82703436
PAW double counting = 34751.52154752 -34082.13760208
entropy T*S EENTRO = -0.01865335
eigenvalues EBANDS = -2582.49057748
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16221115 eV
energy without entropy = -444.14355780 energy(sigma->0) = -444.15599337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.5769530E-03 (-0.1078735E-02)
number of electron 325.9999754 magnetization
augmentation part 9.2051115 magnetization
Broyden mixing:
rms(total) = 0.25412E-01 rms(broyden)= 0.25234E-01
rms(prec ) = 0.28404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1632
2.4800 2.4800 1.0666 1.0666 1.0772 0.4567 0.7840 0.7840 0.7186 0.7186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23113.74028245
-Hartree energ DENC = -37817.35228189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87196854
PAW double counting = 34746.17605115 -34076.79133292
entropy T*S EENTRO = -0.02165423
eigenvalues EBANDS = -2582.66769540
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16278810 eV
energy without entropy = -444.14113387 energy(sigma->0) = -444.15557002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1679671E-02 (-0.7665805E-03)
number of electron 325.9999754 magnetization
augmentation part 9.2151681 magnetization
Broyden mixing:
rms(total) = 0.18212E-01 rms(broyden)= 0.18072E-01
rms(prec ) = 0.21348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1988
2.8142 2.3594 1.7940 0.8502 0.8502 0.9728 0.9728 0.7888 0.7888 0.4571
0.5389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23113.74028245
-Hartree energ DENC = -37817.66103328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90562919
PAW double counting = 34718.42216879 -34049.02453406
entropy T*S EENTRO = -0.01930049
eigenvalues EBANDS = -2582.40955457
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16446777 eV
energy without entropy = -444.14516728 energy(sigma->0) = -444.15803428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1842993E-02 (-0.1578875E-03)
number of electron 325.9999754 magnetization
augmentation part 9.2132444 magnetization
Broyden mixing:
rms(total) = 0.10865E-01 rms(broyden)= 0.10856E-01
rms(prec ) = 0.12910E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2320
2.8969 2.2509 2.2509 0.9633 0.9633 0.9808 0.9808 0.8721 0.8721 0.4570
0.7343 0.5620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23113.74028245
-Hartree energ DENC = -37817.39077714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92793767
PAW double counting = 34701.76269490 -34032.36756423
entropy T*S EENTRO = -0.01996493
eigenvalues EBANDS = -2582.70079369
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16631076 eV
energy without entropy = -444.14634584 energy(sigma->0) = -444.15965579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.1807134E-02 (-0.1440156E-03)
number of electron 325.9999754 magnetization
augmentation part 9.2102965 magnetization
Broyden mixing:
rms(total) = 0.64401E-02 rms(broyden)= 0.63587E-02
rms(prec ) = 0.77397E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2590
3.0720 2.2561 2.2561 1.3266 1.3266 0.9251 0.9251 0.8415 0.8415 0.4569
0.7749 0.7749 0.5899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23113.74028245
-Hartree energ DENC = -37816.99221020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93287503
PAW double counting = 34707.12680214 -34037.74216171
entropy T*S EENTRO = -0.02086188
eigenvalues EBANDS = -2583.09471794
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16811790 eV
energy without entropy = -444.14725602 energy(sigma->0) = -444.16116394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.2009615E-02 (-0.6660157E-04)
number of electron 325.9999754 magnetization
augmentation part 9.2118857 magnetization
Broyden mixing:
rms(total) = 0.37809E-02 rms(broyden)= 0.37784E-02
rms(prec ) = 0.46050E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2803
3.3499 2.4241 2.4241 1.2725 1.2725 0.9198 0.9198 0.4570 0.9050 0.9050
0.8862 0.8862 0.7163 0.5863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23113.74028245
-Hartree energ DENC = -37816.54510877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92817912
PAW double counting = 34701.42600472 -34032.04098162
entropy T*S EENTRO = -0.02058432
eigenvalues EBANDS = -2583.53979331
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17012751 eV
energy without entropy = -444.14954320 energy(sigma->0) = -444.16326608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1088107E-02 (-0.2408733E-04)
number of electron 325.9999754 magnetization
augmentation part 9.2120582 magnetization
Broyden mixing:
rms(total) = 0.25376E-02 rms(broyden)= 0.25360E-02
rms(prec ) = 0.30798E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3474
4.1382 2.6396 2.3512 1.8254 1.1093 1.1093 0.4570 0.9745 0.9745 0.8595
0.8595 0.7961 0.7961 0.7327 0.5878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23113.74028245
-Hartree energ DENC = -37816.25862700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92946539
PAW double counting = 34705.16645722 -34035.77968679
entropy T*S EENTRO = -0.02051921
eigenvalues EBANDS = -2583.83046189
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17121562 eV
energy without entropy = -444.15069641 energy(sigma->0) = -444.16437589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.7937096E-03 (-0.1307679E-04)
number of electron 325.9999754 magnetization
augmentation part 9.2113537 magnetization
Broyden mixing:
rms(total) = 0.24438E-02 rms(broyden)= 0.24383E-02
rms(prec ) = 0.26910E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4426
5.5224 2.7090 2.1780 2.1780 1.2001 1.2001 1.0475 1.0475 0.9027 0.9027
0.4570 0.8060 0.8060 0.7684 0.7684 0.5871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23113.74028245
-Hartree energ DENC = -37815.93692122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92643186
PAW double counting = 34708.12793372 -34038.74009523
entropy T*S EENTRO = -0.02068806
eigenvalues EBANDS = -2584.15082705
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17200933 eV
energy without entropy = -444.15132127 energy(sigma->0) = -444.16511331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.3406456E-03 (-0.5866243E-05)
number of electron 325.9999754 magnetization
augmentation part 9.2114899 magnetization
Broyden mixing:
rms(total) = 0.11146E-02 rms(broyden)= 0.11131E-02
rms(prec ) = 0.12524E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4973
6.2626 2.9266 2.1934 2.1934 1.3787 1.3787 1.0748 1.0748 0.9005 0.9005
0.4570 0.8498 0.8498 0.8394 0.8394 0.7483 0.5860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23113.74028245
-Hartree energ DENC = -37815.75413944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92487256
PAW double counting = 34707.84918161 -34038.46078151
entropy T*S EENTRO = -0.02066423
eigenvalues EBANDS = -2584.33297562
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17234998 eV
energy without entropy = -444.15168575 energy(sigma->0) = -444.16546190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.1710456E-03 (-0.2929610E-05)
number of electron 325.9999754 magnetization
augmentation part 9.2119892 magnetization
Broyden mixing:
rms(total) = 0.96855E-03 rms(broyden)= 0.96403E-03
rms(prec ) = 0.10995E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5206
6.7522 2.9278 2.1455 2.1455 1.6610 1.2922 1.2922 1.1139 1.1139 0.9086
0.9086 0.4570 0.8287 0.8287 0.8353 0.8353 0.7378 0.5869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23113.74028245
-Hartree energ DENC = -37815.63176562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92286123
PAW double counting = 34708.25863739 -34038.86950070
entropy T*S EENTRO = -0.02060157
eigenvalues EBANDS = -2584.45430840
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17252102 eV
energy without entropy = -444.15191945 energy(sigma->0) = -444.16565383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.7361888E-04 (-0.8269004E-06)
number of electron 325.9999754 magnetization
augmentation part 9.2118136 magnetization
Broyden mixing:
rms(total) = 0.43872E-03 rms(broyden)= 0.43735E-03
rms(prec ) = 0.49803E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5638
7.1529 3.0391 2.4304 2.4304 1.8278 1.3279 1.3279 1.0893 1.0893 0.9022
0.9022 0.4570 0.8234 0.8234 0.9631 0.8969 0.8969 0.7444 0.5867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23113.74028245
-Hartree energ DENC = -37815.58782074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92396566
PAW double counting = 34708.89808273 -34039.50899400
entropy T*S EENTRO = -0.02065666
eigenvalues EBANDS = -2584.49932829
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17259464 eV
energy without entropy = -444.15193798 energy(sigma->0) = -444.16570909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.5699432E-04 (-0.4204553E-06)
number of electron 325.9999754 magnetization
augmentation part 9.2116954 magnetization
Broyden mixing:
rms(total) = 0.39140E-03 rms(broyden)= 0.39106E-03
rms(prec ) = 0.42420E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6274
7.6182 3.6492 2.7362 2.2746 1.6617 1.6617 1.4075 1.4075 1.1144 1.1144
0.9058 0.9058 0.4570 0.8294 0.8294 0.9378 0.8541 0.8541 0.7429 0.5867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23113.74028245
-Hartree energ DENC = -37815.52698381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92404155
PAW double counting = 34708.77885484 -34039.38972498
entropy T*S EENTRO = -0.02066170
eigenvalues EBANDS = -2584.56033418
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17265164 eV
energy without entropy = -444.15198994 energy(sigma->0) = -444.16576440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.2535630E-04 (-0.1798079E-06)
number of electron 325.9999754 magnetization
augmentation part 9.2116542 magnetization
Broyden mixing:
rms(total) = 0.15222E-03 rms(broyden)= 0.15098E-03
rms(prec ) = 0.17901E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6242
7.7735 3.6575 2.7962 2.2161 2.2161 1.4182 1.4182 1.1546 1.1546 1.2061
1.2061 0.9058 0.9058 0.4570 0.8259 0.8259 0.5868 0.8619 0.8619 0.9181
0.7417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23113.74028245
-Hartree energ DENC = -37815.47016370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92341767
PAW double counting = 34708.62336966 -34039.23441053
entropy T*S EENTRO = -0.02066878
eigenvalues EBANDS = -2584.61637796
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17267699 eV
energy without entropy = -444.15200821 energy(sigma->0) = -444.16578740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7823979E-05 (-0.1667267E-06)
number of electron 325.9999754 magnetization
augmentation part 9.2116542 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23113.74028245
-Hartree energ DENC = -37815.44875887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92330891
PAW double counting = 34708.40197741 -34039.01331533
entropy T*S EENTRO = -0.02066221
eigenvalues EBANDS = -2584.63739139
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17268482 eV
energy without entropy = -444.15202260 energy(sigma->0) = -444.16579741
--------------------------------------------------------------------------------------------------------
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)
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6 -89.7602 7 -89.4660 8 -89.9353 9 -89.4766 10 -89.9282
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26 -89.8907 27 -89.7700 28 -89.4399 29 -89.9369 30 -89.4631
31 -89.9301 32 -89.5639 33 -89.6099 34 -89.5685 35 -89.6541
36 -89.6798 37 -89.9175 38 -89.6093 39 -89.9209 40 -89.6303
41 -89.9332 42 -90.9872 43 -76.6518 44 -76.6390 45 -76.7293
46 -76.7339 47 -76.5241 48 -76.2412 49 -76.7322 50 -76.7311
51 -76.4303 52 -76.6142 53 -76.7262 54 -76.7324 55 -76.5777
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61 -40.0730 62 -39.7144 63 -39.9913 64 -40.0694 65 -40.0425
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71 -40.0709 72 -40.0388 73 -41.0363 74 -69.7133 75 -81.1545
76 -81.1561 77 -80.8865 78 -81.3503 79 -78.6027 80 -79.4876
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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 29072.61049-34545.40930 28586.47334 141.88489 -56.51788 -34.37332
Hartree 33537.48939-28292.25400 32570.13132 79.23921 -33.22552 -11.19487
E(xc) -1328.53735 -1329.56119 -1327.62458 0.17634 -0.01384 -0.11707
Local -66876.74141 58587.37673-65385.36256 -219.43149 78.72044 37.34309
n-local 895.69845 905.35726 908.74587 2.06980 -3.85830 1.62766
augment -22.61932 -21.43994 -23.52934 -0.60208 1.56129 1.72400
Kinetic 4573.94552 4538.62181 4505.91152 -4.60248 16.87477 3.20660
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5975733 -12.7519715 -20.6977738 -1.2658053 3.5409702 -1.7839089
in kB -2.7404773 -9.7139061 -15.7666781 -0.9642363 2.6973595 -1.3589054
external PRESSURE = -9.4070205 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.188E+03 -.743E+03 0.179E+02 -.225E+03 0.754E+03 -.612E+01 0.370E+02 -.111E+02 -.120E+02 0.255E-03 -.429E-04 0.198E-03
0.713E+02 -.905E+03 -.111E+03 -.771E+02 0.972E+03 0.123E+03 0.467E+01 -.579E+02 -.998E+01 0.362E-03 -.123E-02 -.104E-02
-.197E+03 -.848E+03 0.263E+03 0.205E+03 0.860E+03 -.273E+03 -.791E+01 -.126E+02 0.107E+02 -.108E-04 -.300E-03 0.566E-04
-----------------------------------------------------------------------------------------------
-.835E+02 0.525E+02 0.282E+02 0.171E-12 -.114E-12 0.227E-12 0.836E+02 -.525E+02 -.281E+02 0.139E-02 0.898E-02 -.288E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50323 7.78341 0.68251 -0.001047 0.000450 0.005250
6.50735 9.75545 4.81784 -0.004517 0.000535 -0.014041
0.75515 7.77933 2.08861 -0.000715 -0.004579 -0.003131
0.75680 9.70710 3.44318 -0.004979 0.000199 0.007528
6.56953 13.71875 4.73134 -0.060243 -0.145388 -0.065867
0.78894 13.61034 3.32362 0.014240 -0.079700 0.090110
6.49591 11.61544 0.71636 0.012849 -0.020179 -0.008102
6.47551 5.81148 4.79033 0.006731 0.009975 0.001659
0.76033 11.60928 2.08412 -0.001718 0.016155 -0.017417
0.72733 5.79274 3.40334 0.002410 0.007780 -0.000866
2.56047 16.65956 5.65029 -0.297530 -0.941327 1.141484
6.50560 7.79609 6.11980 0.003776 -0.005250 0.007969
6.50775 9.72383 10.17727 0.000554 0.003034 -0.004993
0.75666 7.81345 7.52092 0.003298 -0.016034 -0.002968
0.76463 9.79507 8.80522 -0.005733 -0.031547 0.028982
6.51136 13.60148 10.28972 -0.023691 -0.040510 -0.101569
0.75970 13.68727 8.94131 0.055843 0.376934 -0.183901
6.51805 11.75290 6.08791 -0.008352 0.001735 -0.016279
6.47583 5.79183 10.21472 0.004661 0.008528 -0.003773
0.76380 11.77040 7.48943 -0.017675 0.102805 0.086084
0.72915 5.81699 8.83264 0.003365 0.005451 -0.002427
2.67136 7.78333 0.68355 0.003469 -0.001994 0.002167
2.67717 9.74385 4.81023 0.002613 0.023872 -0.002603
4.58777 7.78602 2.08799 0.001488 0.001668 0.003009
4.59499 9.71484 3.44400 0.005714 -0.025007 0.027555
2.70183 13.65518 4.69457 0.077002 -0.107602 -0.117035
4.64686 13.66175 3.35920 -0.012319 -0.114308 0.064915
2.69515 11.61176 0.73092 -0.002017 0.020185 -0.012817
2.64344 5.80484 4.78852 0.002178 0.016062 0.006809
4.60353 11.64206 2.12735 0.012140 -0.046198 -0.064601
4.55981 5.79796 3.40366 0.003523 0.015809 -0.002481
2.66988 7.78887 6.11940 0.001964 -0.003154 -0.001356
2.68191 9.72529 10.18171 -0.002838 0.009780 0.004871
4.58766 7.80214 7.51350 0.001375 -0.001536 -0.001369
4.59429 9.77677 8.80199 0.002147 0.011389 0.002546
2.68747 13.59563 10.30606 -0.104248 -0.095621 -0.067056
4.58612 13.67978 8.92209 -0.064464 -0.239515 0.132884
2.68510 11.72908 6.09823 -0.013657 0.056626 -0.009370
2.64427 5.79178 10.21597 0.002448 0.010816 0.001092
4.60254 11.76151 7.49276 0.005421 0.027602 0.052803
4.55958 5.81094 8.83198 0.003849 0.006041 -0.003725
4.63160 16.71547 8.04595 -0.052272 -0.097762 -0.264288
2.68399 15.00232 5.65496 0.023120 1.050983 -0.041625
0.86033 14.93224 2.28710 -0.035800 0.110400 -0.066342
2.55982 4.50547 5.86264 -0.004492 -0.012417 -0.005665
0.64220 4.48425 2.34025 -0.008090 -0.015295 0.004742
2.77733 14.91750 0.50121 -0.004557 0.081233 0.109911
0.95101 15.18423 8.27154 -0.302041 0.777854 -0.521544
2.55901 4.48666 0.44556 -0.006092 -0.017178 -0.004266
0.64479 4.53194 7.74187 -0.005590 -0.020272 0.002209
6.56004 15.03741 5.73252 0.067799 0.187614 0.054741
4.71239 14.94752 2.27973 -0.065050 0.111299 -0.040832
6.39026 4.51400 5.86656 -0.006047 -0.013633 -0.005301
4.47635 4.49034 2.33927 -0.006763 -0.012013 0.006058
6.60963 14.93235 0.47457 -0.124880 0.097972 0.175803
4.53549 15.07959 8.04609 0.049124 0.611167 -0.055890
6.39151 4.48708 0.44469 -0.007951 -0.014368 -0.005217
4.47492 4.52326 7.74437 -0.006221 -0.018209 0.004409
0.09528 15.03565 1.63284 0.023517 -0.030219 0.016660
7.15064 4.43011 6.51841 0.008667 0.008913 0.004361
1.40093 4.39449 1.68905 0.008609 0.007594 -0.006662
2.00990 15.03448 1.15206 0.060352 -0.030926 -0.073206
0.38922 15.86907 7.79782 0.452229 -1.217380 0.791267
7.14970 4.39785 1.09687 0.008379 0.006199 0.003968
1.40677 4.44022 7.09294 0.006314 0.006593 -0.005040
7.25379 15.73279 5.69802 -0.169064 -0.123053 -0.120555
3.93704 15.04760 1.63277 0.034808 -0.045703 0.061309
3.31899 4.42027 6.51532 0.009750 0.010524 0.002454
5.23454 4.39994 1.68731 0.007736 0.009552 -0.003769
5.84505 15.03528 1.13653 0.098049 -0.001082 -0.087502
3.31796 4.39793 1.09677 0.006078 0.008333 0.004916
5.23623 4.43618 7.09392 0.008485 0.005491 -0.005436
3.37584 18.99897 7.04891 0.632448 -7.738343 -1.523107
3.58785 17.38925 6.82618 0.292168 -0.673353 -0.838574
6.15373 17.14360 7.80702 -0.124627 0.013561 0.061924
2.61304 17.20061 4.18317 -0.032902 0.106926 -0.697007
4.21085 17.24405 9.49893 0.088707 -0.068522 -0.414765
1.00502 16.90761 6.11879 0.392408 0.081517 -0.237998
3.29690 19.82414 7.21238 -1.189793 9.195406 2.260403
4.37634 18.43925 5.56563 0.266172 -1.153384 0.499484
-----------------------------------------------------------------------------------
total drift: 0.049600 -0.012462 0.047706
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.1726848157 eV
energy without entropy= -444.1520226026 energy(sigma->0) = -444.16579741
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.927 0.061 1.712
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.704 0.924 0.164 1.792
6 0.709 0.932 0.153 1.794
7 0.725 0.940 0.060 1.725
8 0.706 0.915 0.148 1.770
9 0.725 0.940 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.623 0.928 0.463 2.014
12 0.725 0.927 0.057 1.709
13 0.723 0.930 0.062 1.715
14 0.725 0.924 0.057 1.706
15 0.723 0.921 0.060 1.705
16 0.710 0.932 0.153 1.795
17 0.703 0.913 0.168 1.785
18 0.725 0.922 0.056 1.703
19 0.706 0.918 0.149 1.773
20 0.726 0.918 0.055 1.699
21 0.706 0.916 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.711
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.705 0.919 0.165 1.789
27 0.709 0.924 0.152 1.785
28 0.725 0.941 0.059 1.725
29 0.706 0.915 0.148 1.770
30 0.726 0.939 0.059 1.723
31 0.706 0.916 0.148 1.771
32 0.725 0.927 0.057 1.709
33 0.723 0.929 0.062 1.714
34 0.725 0.926 0.057 1.708
35 0.723 0.923 0.060 1.707
36 0.710 0.929 0.153 1.791
37 0.705 0.917 0.164 1.785
38 0.724 0.923 0.056 1.704
39 0.706 0.918 0.149 1.773
40 0.724 0.919 0.056 1.698
41 0.706 0.916 0.148 1.770
42 0.620 0.933 0.470 2.023
43 1.239 2.956 0.005 4.200
44 1.247 2.937 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.235 2.944 0.008 4.187
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.244 2.943 0.010 4.196
52 1.246 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.933 0.009 4.189
56 1.237 2.966 0.005 4.208
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.137 0.005 0.000 0.143
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 0.135 0.006 0.000 0.141
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.182 0.013 0.001 0.196
74 1.008 2.037 0.008 3.053
75 1.474 3.751 0.005 5.229
76 1.476 3.755 0.007 5.238
77 1.475 3.742 0.006 5.223
78 1.472 3.750 0.005 5.227
79 1.470 3.824 0.012 5.305
80 1.499 3.586 0.002 5.087
--------------------------------------------------
tot 61.84 110.40 4.99 177.22
total amount of memory used by VASP MPI-rank0 810212. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9197. 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): 766.355
User time (sec): 764.651
System time (sec): 1.704
Elapsed time (sec): 766.408
Maximum memory used (kb): 1583012.
Average memory used (kb): N/A
Minor page faults: 173440
Major page faults: 0
Voluntary context switches: 8019