iterations/neb0_image07_iter54_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 20:17:22
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.099 0.384 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.857 0.541 0.437- 51 1.66 6 2.36 27 2.37 18 2.38
6 0.104 0.538 0.308- 44 1.68 5 2.36 9 2.36 26 2.37
7 0.851 0.459 0.066- 13 2.34 16 2.36 30 2.36 9 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.194- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.343 0.661 0.517- 76 1.61 43 1.66 78 1.67 74 1.75 80 1.86
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 1 2.36 35 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39
15 0.100 0.388 0.812- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.850 0.538 0.949- 55 1.68 17 2.35 37 2.36 7 2.36
17 0.103 0.543 0.826- 48 1.65 36 2.34 16 2.35 20 2.40
18 0.851 0.464 0.562- 2 2.37 20 2.38 5 2.38 40 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.467 0.693- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.386 0.445- 4 2.36 32 2.36 25 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.36 24 2.36 23 2.36
26 0.357 0.542 0.433- 43 1.64 27 2.35 6 2.37 38 2.39
27 0.608 0.539 0.308- 52 1.68 26 2.35 30 2.36 5 2.37
28 0.352 0.458 0.068- 33 2.34 36 2.34 9 2.36 30 2.36
29 0.345 0.230 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.603 0.459 0.195- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.38
36 0.350 0.536 0.952- 47 1.68 28 2.34 17 2.34 37 2.35
37 0.598 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.350 0.465 0.562- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.465 0.692- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.597 0.660 0.745- 77 1.59 75 1.60 56 1.63 74 1.73
43 0.368 0.596 0.515- 26 1.64 11 1.66
44 0.111 0.590 0.210- 59 1.01 6 1.68
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.365 0.589 0.047- 62 1.01 36 1.68
48 0.140 0.602 0.771- 63 0.98 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.863 0.592 0.534- 66 0.98 5 1.66
52 0.615 0.591 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.68
56 0.598 0.595 0.745- 42 1.63 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 0.593 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.061 0.621 0.715- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.941 0.622 0.519- 51 0.98
67 0.514 0.594 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.434 0.754 0.659- 79 0.96
74 0.447 0.688 0.647- 42 1.73 11 1.75
75 0.792 0.679 0.717- 42 1.60
76 0.298 0.680 0.379- 11 1.61
77 0.547 0.680 0.879- 42 1.59
78 0.139 0.667 0.568- 11 1.67
79 0.432 0.792 0.663- 73 0.96
80 0.564 0.688 0.491- 11 1.86
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)
0.849130300 0.307529590 0.063003420
0.849748890 0.385207170 0.444690860
0.099156860 0.307356670 0.192839660
0.099400760 0.383504630 0.317854730
0.857404690 0.541116290 0.437338870
0.104263410 0.538192300 0.307847600
0.850696930 0.458827580 0.065620980
0.845379620 0.229667910 0.442164570
0.100420590 0.458927780 0.193903850
0.095242260 0.228917540 0.313919960
0.342694860 0.661014790 0.517182030
0.849425550 0.307923740 0.564904060
0.849912460 0.384117210 0.939069830
0.099487790 0.308981790 0.694113240
0.100217730 0.387531750 0.812280640
0.850154050 0.537515430 0.949089330
0.102522630 0.542582630 0.825982890
0.851049970 0.463971060 0.562408180
0.845395460 0.228917240 0.942605980
0.100218860 0.466722390 0.692723080
0.095606840 0.229996940 0.814938990
0.349033310 0.307538130 0.062936200
0.349195190 0.386201110 0.444853880
0.598973800 0.307655310 0.192808520
0.599631510 0.383796430 0.318274660
0.357124070 0.541570130 0.432811520
0.608396930 0.538896100 0.308422280
0.351639240 0.458428380 0.067797990
0.345298650 0.229656630 0.441966110
0.602510440 0.459428920 0.194678690
0.595379510 0.229208600 0.313990080
0.348928590 0.308297860 0.564290200
0.349927990 0.384215050 0.939723360
0.598919350 0.308276300 0.693573090
0.599524790 0.386277900 0.812413810
0.350039330 0.536433070 0.952262570
0.598017670 0.539447910 0.824585990
0.349867600 0.465262760 0.562422500
0.345552810 0.228899450 0.942740520
0.600143860 0.464556500 0.691704900
0.595376430 0.229592650 0.814710440
0.597443260 0.659716150 0.744860470
0.367663850 0.595814910 0.515427330
0.111424260 0.589716090 0.210393570
0.334567050 0.178220680 0.540720720
0.084221330 0.177176410 0.216040680
0.364594510 0.588770570 0.047008580
0.139939850 0.602253930 0.770982180
0.334330460 0.177315390 0.041007970
0.084519100 0.179263930 0.714248470
0.862522770 0.592014370 0.533590070
0.614883550 0.590903280 0.212284850
0.834286430 0.178276820 0.541003440
0.584530300 0.177540820 0.215912560
0.860998310 0.589819800 0.044409330
0.597711310 0.595258710 0.745240900
0.834439370 0.177329820 0.040862950
0.584470390 0.178684890 0.714564970
0.011595180 0.593287090 0.150133310
0.933424810 0.175124570 0.601288010
0.183128890 0.173724090 0.155791950
0.263679090 0.593939070 0.105606490
0.060562750 0.621337620 0.715366120
0.933360620 0.173842710 0.101087100
0.183946180 0.175652240 0.654330160
0.940627320 0.622194820 0.519364510
0.513653210 0.594195100 0.152794690
0.433654620 0.174764350 0.600917000
0.683462410 0.174069920 0.155688650
0.761646670 0.594311600 0.104857190
0.433274120 0.173918630 0.101241830
0.683728080 0.175317420 0.654419200
0.434404470 0.753791400 0.658547630
0.446801360 0.688019130 0.646695520
0.791967640 0.679011810 0.716654320
0.297679410 0.679977230 0.378904400
0.547146060 0.680317670 0.879247420
0.138516180 0.667325770 0.567806590
0.431949140 0.791741130 0.662815670
0.564276840 0.688332740 0.490684410
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)
0.84913030 0.30752959 0.06300342
0.84974889 0.38520717 0.44469086
0.09915686 0.30735667 0.19283966
0.09940076 0.38350463 0.31785473
0.85740469 0.54111629 0.43733887
0.10426341 0.53819230 0.30784760
0.85069693 0.45882758 0.06562098
0.84537962 0.22966791 0.44216457
0.10042059 0.45892778 0.19390385
0.09524226 0.22891754 0.31391996
0.34269486 0.66101479 0.51718203
0.84942555 0.30792374 0.56490406
0.84991246 0.38411721 0.93906983
0.09948779 0.30898179 0.69411324
0.10021773 0.38753175 0.81228064
0.85015405 0.53751543 0.94908933
0.10252263 0.54258263 0.82598289
0.85104997 0.46397106 0.56240818
0.84539546 0.22891724 0.94260598
0.10021886 0.46672239 0.69272308
0.09560684 0.22999694 0.81493899
0.34903331 0.30753813 0.06293620
0.34919519 0.38620111 0.44485388
0.59897380 0.30765531 0.19280852
0.59963151 0.38379643 0.31827466
0.35712407 0.54157013 0.43281152
0.60839693 0.53889610 0.30842228
0.35163924 0.45842838 0.06779799
0.34529865 0.22965663 0.44196611
0.60251044 0.45942892 0.19467869
0.59537951 0.22920860 0.31399008
0.34892859 0.30829786 0.56429020
0.34992799 0.38421505 0.93972336
0.59891935 0.30827630 0.69357309
0.59952479 0.38627790 0.81241381
0.35003933 0.53643307 0.95226257
0.59801767 0.53944791 0.82458599
0.34986760 0.46526276 0.56242250
0.34555281 0.22889945 0.94274052
0.60014386 0.46455650 0.69170490
0.59537643 0.22959265 0.81471044
0.59744326 0.65971615 0.74486047
0.36766385 0.59581491 0.51542733
0.11142426 0.58971609 0.21039357
0.33456705 0.17822068 0.54072072
0.08422133 0.17717641 0.21604068
0.36459451 0.58877057 0.04700858
0.13993985 0.60225393 0.77098218
0.33433046 0.17731539 0.04100797
0.08451910 0.17926393 0.71424847
0.86252277 0.59201437 0.53359007
0.61488355 0.59090328 0.21228485
0.83428643 0.17827682 0.54100344
0.58453030 0.17754082 0.21591256
0.86099831 0.58981980 0.04440933
0.59771131 0.59525871 0.74524090
0.83443937 0.17732982 0.04086295
0.58447039 0.17868489 0.71456497
0.01159518 0.59328709 0.15013331
0.93342481 0.17512457 0.60128801
0.18312889 0.17372409 0.15579195
0.26367909 0.59393907 0.10560649
0.06056275 0.62133762 0.71536612
0.93336062 0.17384271 0.10108710
0.18394618 0.17565224 0.65433016
0.94062732 0.62219482 0.51936451
0.51365321 0.59419510 0.15279469
0.43365462 0.17476435 0.60091700
0.68346241 0.17406992 0.15568865
0.76164667 0.59431160 0.10485719
0.43327412 0.17391863 0.10124183
0.68372808 0.17531742 0.65441920
0.43440447 0.75379140 0.65854763
0.44680136 0.68801913 0.64669552
0.79196764 0.67901181 0.71665432
0.29767941 0.67997723 0.37890440
0.54714606 0.68031767 0.87924742
0.13851618 0.66732577 0.56780659
0.43194914 0.79174113 0.66281567
0.56427684 0.68833274 0.49068441
position of ions in cartesian coordinates (Angst):
6.50697040 7.78855590 0.68278444
6.51171072 9.75583383 4.81923047
0.75984893 7.78417650 2.08985353
0.76171796 9.71271496 3.44467435
6.57037788 13.70441938 4.73955504
0.79898094 13.63036583 3.33622448
6.51897564 11.62035906 0.71115162
6.47822857 5.81661542 4.79185241
0.76953302 11.62289674 2.10138644
0.72985096 5.79761140 3.40203223
2.62610498 16.74099277 5.60483613
6.50923293 7.79853822 6.12201217
6.51296417 9.72822928 10.17694391
0.76238488 7.82533461 7.52228565
0.76797849 9.81470661 8.80289649
6.51481550 13.61322328 10.28552783
0.78564117 13.74155620 8.95139133
6.52168103 11.75062386 6.09496367
6.47834995 5.79760380 10.21526608
0.76798715 11.82030459 7.50722013
0.73264478 5.82494850 8.83170572
2.67467716 7.78877219 0.68205596
2.67591766 9.78100655 4.82099716
4.58999613 7.79173991 2.08951606
4.59503622 9.72010515 3.44922524
2.73667746 13.71591343 4.69049097
4.66220651 13.64819041 3.34245244
2.69464666 11.61024884 0.73474445
2.64605808 5.81632974 4.78970165
4.61709775 11.63558871 2.10978358
4.56245272 5.80498285 3.40279213
2.67387468 7.80801326 6.11535961
2.68153318 9.73070720 10.18402638
4.58957887 7.80746723 7.51643191
4.59421842 9.78295135 8.80433969
2.68238639 13.58581122 10.31991706
4.58266921 13.66216566 8.93625277
2.68107041 11.78333771 6.09511886
2.64800574 5.79715325 10.21672413
4.59896241 11.76545083 7.49618584
4.56242912 5.81470937 8.82922886
4.57826745 16.70810316 8.07224658
2.81744485 15.08972757 5.58581999
0.85385525 14.93526764 2.28008982
2.56382076 4.51365259 5.85993103
0.64539647 4.48720519 2.34128902
2.79392419 14.91132121 0.50944420
1.07237306 15.25280348 8.35533434
2.56200775 4.49072503 0.44441403
0.64767832 4.54007414 7.74049637
6.60959824 14.99347434 5.78265432
4.71191413 14.96533465 2.30058611
6.39322034 4.51507440 5.86299494
4.47931414 4.49643432 2.33990055
6.59791615 14.93789422 0.48127546
4.58032154 15.07564114 8.07636940
6.39439234 4.49109049 0.44284241
4.47885505 4.52540926 7.74392637
0.08885502 15.02570750 1.62703372
7.15292766 4.43523988 6.51631450
1.40333500 4.39977105 1.68835787
2.02059923 15.04221967 1.14448499
0.46409841 15.73612083 7.75260864
7.15243577 4.40277524 1.09550719
1.40959797 4.44860376 7.09114607
7.20812122 15.75783045 5.62848823
3.93617591 15.04870394 1.65587578
3.32313872 4.42611688 6.51229377
5.23744079 4.40852961 1.68723838
5.83657460 15.05165444 1.13636463
3.32022291 4.40469801 1.09718403
5.23947665 4.44012404 7.09211102
3.32888489 19.09067175 7.13685189
3.42388350 17.42491009 7.00840749
6.06892722 17.19678890 7.76656920
2.28114709 17.22123932 4.10628550
4.19283497 17.22986137 9.52863289
1.06146334 16.90082592 6.15346765
3.31006945 20.05179421 7.18310575
4.32410985 17.43285264 5.31767453
--------------------------------------------------------------------------------------------------------
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 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. 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 2355
Maximum index for augmentation-charges 4216 (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) : 0.2101319E+04 (-0.1160222E+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 = 23574.30686825
-Hartree energ DENC = -37751.86140415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.06440638
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01681273
eigenvalues EBANDS = -531.29525893
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2101.31877717 eV
energy without entropy = 2101.30196444 energy(sigma->0) = 2101.31317293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2239158E+04 (-0.2146474E+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 = 23574.30686825
-Hartree energ DENC = -37751.86140415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.06440638
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02321199
eigenvalues EBANDS = -2770.46007431
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.83963894 eV
energy without entropy = -137.86285093 energy(sigma->0) = -137.84737627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3263074E+03 (-0.3213464E+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 = 23574.30686825
-Hartree energ DENC = -37751.86140415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.06440638
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02997949
eigenvalues EBANDS = -3096.71426825
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.14702437 eV
energy without entropy = -464.11704488 energy(sigma->0) = -464.13703120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1304247E+02 (-0.1299058E+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 = 23574.30686825
-Hartree energ DENC = -37751.86140415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.06440638
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02977134
eigenvalues EBANDS = -3109.75695130
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.18949927 eV
energy without entropy = -477.15972792 energy(sigma->0) = -477.17957549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.5106989E+00 (-0.5104404E+00)
number of electron 325.9999877 magnetization
augmentation part 12.2247504 magnetization
Broyden mixing:
rms(total) = 0.42788E+01 rms(broyden)= 0.42754E+01
rms(prec ) = 0.44745E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23574.30686825
-Hartree energ DENC = -37751.86140415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.06440638
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02981689
eigenvalues EBANDS = -3110.26760465
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.70019816 eV
energy without entropy = -477.67038127 energy(sigma->0) = -477.69025920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2904253E+02 (-0.1476312E+02)
number of electron 325.9999862 magnetization
augmentation part 9.3653670 magnetization
Broyden mixing:
rms(total) = 0.27130E+01 rms(broyden)= 0.27107E+01
rms(prec ) = 0.27693E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8965
0.8965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23574.30686825
-Hartree energ DENC = -38160.54949743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.51359595
PAW double counting = 19877.69217020 -19208.79163335
entropy T*S EENTRO = 0.02823704
eigenvalues EBANDS = -2692.73928626
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.65767138 eV
energy without entropy = -448.68590842 energy(sigma->0) = -448.66708373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.2773545E+01 (-0.2644136E+01)
number of electron 325.9999870 magnetization
augmentation part 8.8471338 magnetization
Broyden mixing:
rms(total) = 0.12642E+01 rms(broyden)= 0.12639E+01
rms(prec ) = 0.12929E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0932
1.0932 1.0932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23574.30686825
-Hartree energ DENC = -38203.21173593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.28106632
PAW double counting = 26747.45856286 -26078.42557158
entropy T*S EENTRO = -0.01880983
eigenvalues EBANDS = -2651.15638034
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88412603 eV
energy without entropy = -445.86531621 energy(sigma->0) = -445.87785609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.8891716E-01 (-0.8678576E+00)
number of electron 325.9999898 magnetization
augmentation part 9.4785593 magnetization
Broyden mixing:
rms(total) = 0.97559E+00 rms(broyden)= 0.97165E+00
rms(prec ) = 0.10891E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0463
1.5888 0.7751 0.7751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23574.30686825
-Hartree energ DENC = -38207.68861123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.82039608
PAW double counting = 30681.68847620 -30011.86261617
entropy T*S EENTRO = -0.00051147
eigenvalues EBANDS = -2649.11891907
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97304320 eV
energy without entropy = -445.97253172 energy(sigma->0) = -445.97287271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) :-0.8682407E+00 (-0.1846246E+01)
number of electron 325.9999863 magnetization
augmentation part 9.0708484 magnetization
Broyden mixing:
rms(total) = 0.68985E+00 rms(broyden)= 0.68425E+00
rms(prec ) = 0.75025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0705
2.1077 0.8804 0.8804 0.4134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23574.30686825
-Hartree energ DENC = -38237.28433585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.85047953
PAW double counting = 32605.19739290 -31935.86923431
entropy T*S EENTRO = 0.00587440
eigenvalues EBANDS = -2622.93020306
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.84128393 eV
energy without entropy = -446.84715833 energy(sigma->0) = -446.84324206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.5108569E+00 (-0.1452916E+00)
number of electron 325.9999861 magnetization
augmentation part 8.9959617 magnetization
Broyden mixing:
rms(total) = 0.58560E+00 rms(broyden)= 0.58510E+00
rms(prec ) = 0.64934E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0548
2.2580 0.9836 0.9836 0.5243 0.5243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23574.30686825
-Hartree energ DENC = -38261.61067267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02509703
PAW double counting = 34389.03475636 -33719.82773024
entropy T*S EENTRO = 0.00334338
eigenvalues EBANDS = -2600.14396339
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.33042707 eV
energy without entropy = -446.33377046 energy(sigma->0) = -446.33154153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) : 0.4686869E+00 (-0.4154892E-01)
number of electron 325.9999864 magnetization
augmentation part 9.0435286 magnetization
Broyden mixing:
rms(total) = 0.45454E+00 rms(broyden)= 0.45445E+00
rms(prec ) = 0.51748E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0648
2.3727 1.1275 1.1275 0.6584 0.6584 0.4442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23574.30686825
-Hartree energ DENC = -38263.74626330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25203776
PAW double counting = 34587.23520013 -33917.79124851
entropy T*S EENTRO = 0.00371707
eigenvalues EBANDS = -2598.00392576
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.86174014 eV
energy without entropy = -445.86545721 energy(sigma->0) = -445.86297917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) : 0.4897297E+00 (-0.8460571E-01)
number of electron 325.9999870 magnetization
augmentation part 9.1579918 magnetization
Broyden mixing:
rms(total) = 0.12589E+00 rms(broyden)= 0.12425E+00
rms(prec ) = 0.14132E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0507
2.4752 1.1514 1.1514 0.7106 0.7106 0.5778 0.5778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23574.30686825
-Hartree energ DENC = -38265.87406384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29995982
PAW double counting = 34537.05679297 -33867.43009860
entropy T*S EENTRO = -0.01751085
eigenvalues EBANDS = -2595.59583243
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.37201047 eV
energy without entropy = -445.35449962 energy(sigma->0) = -445.36617352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1275886E-01 (-0.1774784E-01)
number of electron 325.9999872 magnetization
augmentation part 9.1935362 magnetization
Broyden mixing:
rms(total) = 0.73001E-01 rms(broyden)= 0.72351E-01
rms(prec ) = 0.77569E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9873
2.4881 1.1396 1.1396 0.7139 0.7139 0.6245 0.6245 0.4549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23574.30686825
-Hartree energ DENC = -38268.49380782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.49252691
PAW double counting = 34608.98879797 -33939.35848460
entropy T*S EENTRO = -0.02894659
eigenvalues EBANDS = -2593.17359766
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.38476932 eV
energy without entropy = -445.35582273 energy(sigma->0) = -445.37512046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.3764940E-02 (-0.1078994E-02)
number of electron 325.9999873 magnetization
augmentation part 9.2034161 magnetization
Broyden mixing:
rms(total) = 0.65195E-01 rms(broyden)= 0.64883E-01
rms(prec ) = 0.68292E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0757
2.4938 1.4181 0.9987 0.9987 0.9653 0.9653 0.6663 0.6663 0.5089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23574.30686825
-Hartree energ DENC = -38269.57028398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54964793
PAW double counting = 34631.19628526 -33961.56836781
entropy T*S EENTRO = -0.03994253
eigenvalues EBANDS = -2592.14461559
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.38853426 eV
energy without entropy = -445.34859173 energy(sigma->0) = -445.37522009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.1310373E-01 (-0.2931471E-02)
number of electron 325.9999869 magnetization
augmentation part 9.1499532 magnetization
Broyden mixing:
rms(total) = 0.10503E+00 rms(broyden)= 0.10453E+00
rms(prec ) = 0.12090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1825
2.6654 2.6654 0.8627 0.8627 1.1357 0.9921 0.9921 0.5855 0.5855 0.4781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23574.30686825
-Hartree energ DENC = -38272.21635068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74774793
PAW double counting = 34671.21744990 -34001.62241406
entropy T*S EENTRO = -0.01858799
eigenvalues EBANDS = -2589.69822555
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40163799 eV
energy without entropy = -445.38305000 energy(sigma->0) = -445.39544200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.9851137E-02 (-0.1194301E-02)
number of electron 325.9999874 magnetization
augmentation part 9.1926754 magnetization
Broyden mixing:
rms(total) = 0.29459E-01 rms(broyden)= 0.27632E-01
rms(prec ) = 0.31671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1085
2.6520 2.3274 0.9526 0.9526 1.0451 1.0451 0.8102 0.8102 0.5632 0.5632
0.4719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23574.30686825
-Hartree energ DENC = -38273.65821723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78407787
PAW double counting = 34627.89171575 -33958.26113877
entropy T*S EENTRO = -0.04153502
eigenvalues EBANDS = -2588.29543193
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.39178686 eV
energy without entropy = -445.35025183 energy(sigma->0) = -445.37794185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1276368E-02 (-0.5455582E-03)
number of electron 325.9999873 magnetization
augmentation part 9.1976221 magnetization
Broyden mixing:
rms(total) = 0.23317E-01 rms(broyden)= 0.23274E-01
rms(prec ) = 0.27180E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0833
2.6620 2.4297 1.0468 1.0468 1.0295 1.0295 0.7321 0.7321 0.6684 0.5712
0.5712 0.4802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23574.30686825
-Hartree energ DENC = -38273.68561618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79060328
PAW double counting = 34632.43852408 -33962.80601851
entropy T*S EENTRO = -0.04065239
eigenvalues EBANDS = -2588.27864595
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.39306322 eV
energy without entropy = -445.35241083 energy(sigma->0) = -445.37951243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.1169362E-02 (-0.5864699E-04)
number of electron 325.9999873 magnetization
augmentation part 9.1967199 magnetization
Broyden mixing:
rms(total) = 0.26924E-01 rms(broyden)= 0.26916E-01
rms(prec ) = 0.31315E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1345
2.7262 2.4069 1.3287 1.3287 1.0231 1.0231 0.8194 0.8194 0.8212 0.8212
0.5786 0.5786 0.4734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23574.30686825
-Hartree energ DENC = -38273.99101987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80444952
PAW double counting = 34624.41638499 -33954.78814610
entropy T*S EENTRO = -0.04146926
eigenvalues EBANDS = -2587.98317433
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.39423259 eV
energy without entropy = -445.35276332 energy(sigma->0) = -445.38040950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.1608982E-02 (-0.6966662E-04)
number of electron 325.9999872 magnetization
augmentation part 9.1850123 magnetization
Broyden mixing:
rms(total) = 0.11459E-01 rms(broyden)= 0.10971E-01
rms(prec ) = 0.12916E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1974
3.1679 2.6432 1.1199 1.1199 1.3279 1.3279 1.2430 0.8169 0.8169 0.7693
0.7693 0.5848 0.5848 0.4722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23574.30686825
-Hartree energ DENC = -38274.06302705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81442337
PAW double counting = 34614.15806132 -33944.53298837
entropy T*S EENTRO = -0.03343477
eigenvalues EBANDS = -2587.92761852
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.39584157 eV
energy without entropy = -445.36240680 energy(sigma->0) = -445.38469664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2244197E-02 (-0.6508769E-04)
number of electron 325.9999873 magnetization
augmentation part 9.1910258 magnetization
Broyden mixing:
rms(total) = 0.80761E-02 rms(broyden)= 0.80075E-02
rms(prec ) = 0.92474E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1968
3.4931 2.5290 1.8864 1.1186 1.1186 1.1692 0.8004 0.8004 1.0196 0.8655
0.8655 0.5845 0.5845 0.4721 0.6442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23574.30686825
-Hartree energ DENC = -38274.19770914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81600635
PAW double counting = 34606.31648895 -33936.69386479
entropy T*S EENTRO = -0.03744656
eigenvalues EBANDS = -2587.79030304
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.39808576 eV
energy without entropy = -445.36063920 energy(sigma->0) = -445.38560358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.7209445E-03 (-0.1959818E-04)
number of electron 325.9999872 magnetization
augmentation part 9.1876627 magnetization
Broyden mixing:
rms(total) = 0.61255E-02 rms(broyden)= 0.60554E-02
rms(prec ) = 0.67703E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1798
3.5678 2.4751 2.2579 1.1543 1.1543 0.8254 0.8254 1.0171 1.0171 0.8275
0.8275 0.5841 0.5841 0.6444 0.6444 0.4711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23574.30686825
-Hartree energ DENC = -38274.22902449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82604012
PAW double counting = 34612.49170059 -33942.87331029
entropy T*S EENTRO = -0.03482684
eigenvalues EBANDS = -2587.76812827
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.39880671 eV
energy without entropy = -445.36397987 energy(sigma->0) = -445.38719776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.4814226E-03 (-0.1120035E-04)
number of electron 325.9999872 magnetization
augmentation part 9.1841935 magnetization
Broyden mixing:
rms(total) = 0.13053E-01 rms(broyden)= 0.13021E-01
rms(prec ) = 0.14819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2371
3.9595 2.5097 2.3605 1.3837 1.3837 1.0505 1.0505 0.8047 0.8047 0.9347
0.9347 0.7934 0.7934 0.5874 0.5874 0.4719 0.6198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23574.30686825
-Hartree energ DENC = -38274.27330955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83327014
PAW double counting = 34618.95787063 -33949.34216158
entropy T*S EENTRO = -0.03314783
eigenvalues EBANDS = -2587.73055240
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.39928813 eV
energy without entropy = -445.36614030 energy(sigma->0) = -445.38823885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.5959397E-03 (-0.2883354E-04)
number of electron 325.9999873 magnetization
augmentation part 9.1908432 magnetization
Broyden mixing:
rms(total) = 0.84460E-02 rms(broyden)= 0.82662E-02
rms(prec ) = 0.95757E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2996
4.6963 3.0215 2.4639 1.3735 1.3735 1.1593 1.1593 1.0202 1.0202 0.8101
0.8101 0.7523 0.7523 0.4721 0.5908 0.5908 0.6634 0.6634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23574.30686825
-Hartree energ DENC = -38274.15651574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82769542
PAW double counting = 34621.00843722 -33951.38974056
entropy T*S EENTRO = -0.03770267
eigenvalues EBANDS = -2587.84080021
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.39988407 eV
energy without entropy = -445.36218140 energy(sigma->0) = -445.38731652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.2670038E-03 (-0.1338282E-04)
number of electron 325.9999873 magnetization
augmentation part 9.1900138 magnetization
Broyden mixing:
rms(total) = 0.52240E-02 rms(broyden)= 0.52236E-02
rms(prec ) = 0.59661E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3322
5.5416 3.0386 2.5044 1.3903 1.3903 1.0796 1.0796 1.0915 1.0915 0.8016
0.8016 0.8703 0.8703 0.8112 0.4720 0.5890 0.5890 0.6497 0.6497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23574.30686825
-Hartree energ DENC = -38274.00620311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82429374
PAW double counting = 34620.77610778 -33951.15653657
entropy T*S EENTRO = -0.03685072
eigenvalues EBANDS = -2587.98970466
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40015108 eV
energy without entropy = -445.36330035 energy(sigma->0) = -445.38786750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.8572568E-04 (-0.3168745E-05)
number of electron 325.9999873 magnetization
augmentation part 9.1901707 magnetization
Broyden mixing:
rms(total) = 0.47338E-02 rms(broyden)= 0.47336E-02
rms(prec ) = 0.54761E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3581
5.9858 3.1042 2.5267 1.4716 1.4716 1.1401 1.1401 1.1505 1.1505 0.8036
0.8036 0.9438 0.9438 0.7824 0.7824 0.4720 0.5909 0.5909 0.6541 0.6541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23574.30686825
-Hartree energ DENC = -38273.90455665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82134382
PAW double counting = 34619.68752191 -33950.06690011
entropy T*S EENTRO = -0.03680038
eigenvalues EBANDS = -2588.08958784
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40023680 eV
energy without entropy = -445.36343642 energy(sigma->0) = -445.38797001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.2017040E-04 (-0.1387769E-05)
number of electron 325.9999873 magnetization
augmentation part 9.1889894 magnetization
Broyden mixing:
rms(total) = 0.91505E-03 rms(broyden)= 0.82627E-03
rms(prec ) = 0.94729E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3937
6.7445 2.8177 2.6205 1.7417 1.7417 1.1559 1.1559 1.2193 1.2193 0.8045
0.8045 0.8878 0.8878 0.8873 0.8253 0.8253 0.4721 0.5904 0.5904 0.6381
0.6381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23574.30686825
-Hartree energ DENC = -38273.85245488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82164774
PAW double counting = 34618.85268585 -33949.23167173
entropy T*S EENTRO = -0.03588365
eigenvalues EBANDS = -2588.14332277
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40025697 eV
energy without entropy = -445.36437332 energy(sigma->0) = -445.38829576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.3446491E-04 (-0.9355478E-06)
number of electron 325.9999873 magnetization
augmentation part 9.1887939 magnetization
Broyden mixing:
rms(total) = 0.50836E-03 rms(broyden)= 0.49781E-03
rms(prec ) = 0.56590E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4206
7.2217 2.7029 2.7029 2.4230 1.3471 1.3471 1.1554 1.1554 0.9699 0.9699
0.8061 0.8061 1.0888 1.0888 0.9560 0.7899 0.7899 0.4721 0.5907 0.5907
0.6398 0.6398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23574.30686825
-Hartree energ DENC = -38273.80387595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82116113
PAW double counting = 34617.67506799 -33948.05337829
entropy T*S EENTRO = -0.03581264
eigenvalues EBANDS = -2588.19219613
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40029144 eV
energy without entropy = -445.36447879 energy(sigma->0) = -445.38835389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.2092126E-04 (-0.2918098E-06)
number of electron 325.9999873 magnetization
augmentation part 9.1891578 magnetization
Broyden mixing:
rms(total) = 0.11852E-02 rms(broyden)= 0.11836E-02
rms(prec ) = 0.13762E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4308
7.3404 2.9829 2.5462 2.5462 1.5061 1.5061 1.2194 1.2194 1.0858 1.0858
0.8046 0.8046 0.9437 0.9437 0.9043 0.9043 0.8142 0.8142 0.4721 0.5907
0.5907 0.6419 0.6419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23574.30686825
-Hartree energ DENC = -38273.75221142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82016313
PAW double counting = 34616.92131498 -33947.29892308
entropy T*S EENTRO = -0.03600560
eigenvalues EBANDS = -2588.24339283
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40031236 eV
energy without entropy = -445.36430676 energy(sigma->0) = -445.38831049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1310581E-04 (-0.2091489E-06)
number of electron 325.9999873 magnetization
augmentation part 9.1889219 magnetization
Broyden mixing:
rms(total) = 0.47583E-03 rms(broyden)= 0.47107E-03
rms(prec ) = 0.53337E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4606
7.5207 2.9852 2.9852 2.4257 1.7242 1.7242 1.1995 1.1995 1.1000 1.1000
1.1787 0.8050 0.8050 0.9515 0.9515 1.0333 0.8672 0.7819 0.7819 0.4721
0.5907 0.5907 0.6408 0.6408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23574.30686825
-Hartree energ DENC = -38273.70582533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81952979
PAW double counting = 34616.65894754 -33947.03637656
entropy T*S EENTRO = -0.03582140
eigenvalues EBANDS = -2588.28952197
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40032546 eV
energy without entropy = -445.36450406 energy(sigma->0) = -445.38838500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1045521E-04 (-0.9593990E-07)
number of electron 325.9999873 magnetization
augmentation part 9.1886075 magnetization
Broyden mixing:
rms(total) = 0.38156E-03 rms(broyden)= 0.37148E-03
rms(prec ) = 0.42846E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
7.6814 3.0880 3.0880 2.3498 1.8012 1.8012 1.5351 1.2299 1.2299 1.1046
1.1046 0.8051 0.8051 0.9737 0.9737 0.8915 0.8915 0.8406 0.7983 0.7983
0.4721 0.5907 0.5907 0.6416 0.6416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23574.30686825
-Hartree energ DENC = -38273.67722525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81992505
PAW double counting = 34617.13992089 -33947.51764901
entropy T*S EENTRO = -0.03565384
eigenvalues EBANDS = -2588.31839623
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40033592 eV
energy without entropy = -445.36468208 energy(sigma->0) = -445.38845131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5093782E-05 (-0.7819039E-07)
number of electron 325.9999873 magnetization
augmentation part 9.1886075 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23574.30686825
-Hartree energ DENC = -38273.65854168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81980464
PAW double counting = 34617.20105629 -33947.57892728
entropy T*S EENTRO = -0.03565368
eigenvalues EBANDS = -2588.33682176
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40034101 eV
energy without entropy = -445.36468733 energy(sigma->0) = -445.38845645
--------------------------------------------------------------------------------------------------------
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 -89.7260 2 -89.7466 3 -89.7229 4 -89.7182 5 -89.8786
6 -89.8631 7 -89.5757 8 -90.0673 9 -89.5825 10 -90.0602
11 -90.5468 12 -89.6894 13 -89.7274 14 -89.7064 15 -89.7933
16 -89.8156 17 -89.8063 18 -89.7055 19 -90.0573 20 -89.7319
21 -90.0695 22 -89.7191 23 -89.7736 24 -89.7268 25 -89.7218
26 -89.9250 27 -89.8476 28 -89.5491 29 -90.0746 30 -89.5754
31 -90.0602 32 -89.7028 33 -89.7290 34 -89.6990 35 -89.7778
36 -89.7667 37 -89.9719 38 -89.7290 39 -90.0540 40 -89.7415
41 -90.0663 42 -90.6169 43 -76.3743 44 -76.6245 45 -76.8580
46 -76.8545 47 -76.5756 48 -76.3572 49 -76.8532 50 -76.8589
51 -76.4411 52 -76.6270 53 -76.8466 54 -76.8533 55 -76.6274
56 -76.6093 57 -76.8565 58 -76.8502 59 -39.8277 60 -40.1613
61 -40.1900 62 -39.7895 63 -40.0884 64 -40.1912 65 -40.1658
66 -40.2210 67 -39.7792 68 -40.1724 69 -40.1886 70 -39.8066
71 -40.1890 72 -40.1590 73 -38.2524 74 -69.2780 75 -80.8408
76 -80.0537 77 -80.6822 78 -80.3481 79 -78.2038 80 -80.3569
E-fermi : -0.7514 XC(G=0): -5.5329 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1965 2.00000
2 -24.7464 2.00000
3 -24.6812 2.00000
4 -24.1243 2.00000
5 -23.7233 2.00000
6 -22.5557 2.00000
7 -21.5920 2.00000
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18 -20.6230 2.00000
19 -20.5692 2.00000
20 -20.5627 2.00000
21 -20.3835 2.00000
22 -20.2748 2.00000
23 -15.6441 2.00000
24 -12.2301 2.00000
25 -11.5541 2.00000
26 -11.2344 2.00000
27 -11.1558 2.00000
28 -10.8330 2.00000
29 -10.7953 2.00000
30 -10.6046 2.00000
31 -10.5010 2.00000
32 -10.2942 2.00000
33 -10.2781 2.00000
34 -10.1754 2.00000
35 -10.1718 2.00000
36 -10.0799 2.00000
37 -10.0531 2.00000
38 -9.9511 2.00000
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40 -9.9032 2.00000
41 -9.6058 2.00000
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48 -9.0376 2.00000
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51 -8.7111 2.00000
52 -8.5948 2.00000
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54 -8.3742 2.00000
55 -8.2536 2.00000
56 -7.9934 2.00000
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60 -7.6607 2.00000
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63 -7.4771 2.00000
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66 -7.0188 2.00000
67 -6.9902 2.00000
68 -6.9034 2.00000
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70 -6.8067 2.00000
71 -6.7522 2.00000
72 -6.7263 2.00000
73 -6.7008 2.00000
74 -6.6095 2.00000
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78 -6.2445 2.00000
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80 -6.1167 2.00000
81 -6.0093 2.00000
82 -5.8454 2.00000
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84 -5.6981 2.00000
85 -5.6640 2.00000
86 -5.6091 2.00000
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93 -5.1368 2.00000
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95 -5.0069 2.00000
96 -4.9683 2.00000
97 -4.9396 2.00000
98 -4.8943 2.00000
99 -4.8783 2.00000
100 -4.8752 2.00000
101 -4.7331 2.00000
102 -4.7002 2.00000
103 -4.6677 2.00000
104 -4.5962 2.00000
105 -4.5817 2.00000
106 -4.5608 2.00000
107 -4.5297 2.00000
108 -4.5065 2.00000
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110 -4.4507 2.00000
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112 -4.3215 2.00000
113 -4.3146 2.00000
114 -4.2856 2.00000
115 -4.2543 2.00000
116 -4.2092 2.00000
117 -4.1234 2.00000
118 -4.0803 2.00000
119 -4.0316 2.00000
120 -3.9898 2.00000
121 -3.9755 2.00000
122 -3.9642 2.00000
123 -3.9216 2.00000
124 -3.8313 2.00000
125 -3.6660 2.00000
126 -3.6303 2.00000
127 -3.5957 2.00000
128 -3.5839 2.00000
129 -3.5655 2.00000
130 -3.4895 2.00000
131 -3.4150 2.00000
132 -3.3776 2.00000
133 -3.3523 2.00000
134 -3.3152 2.00000
135 -3.2920 2.00000
136 -3.0609 2.00000
137 -3.0271 2.00000
138 -2.5281 2.00000
139 -2.5197 2.00000
140 -2.4994 2.00000
141 -2.3911 2.00000
142 -2.3829 2.00000
143 -2.3554 2.00000
144 -2.3062 2.00000
145 -2.2138 2.00000
146 -2.2107 2.00000
147 -2.1939 2.00000
148 -2.1654 2.00000
149 -2.1204 2.00000
150 -2.1118 2.00000
151 -2.0928 2.00000
152 -2.0476 2.00000
153 -1.9496 2.00000
154 -1.9336 2.00000
155 -1.8368 2.00000
156 -1.8232 2.00000
157 -1.6910 2.00000
158 -1.6254 2.00000
159 -1.5171 2.00000
160 -1.3237 2.00040
161 -1.0675 2.04796
162 -0.8465 1.71265
163 -0.7010 0.58787
164 -0.5276 -0.06698
165 0.4365 -0.00000
166 0.7565 -0.00000
167 0.7612 -0.00000
168 0.8247 -0.00000
169 0.8332 -0.00000
170 0.8391 -0.00000
171 1.0106 -0.00000
172 1.0342 -0.00000
173 1.0769 -0.00000
174 1.1135 -0.00000
175 1.1663 -0.00000
176 1.3222 -0.00000
177 1.3455 -0.00000
178 1.4931 -0.00000
179 1.6789 -0.00000
180 1.7119 -0.00000
181 1.8197 -0.00000
182 1.8302 -0.00000
183 2.1913 -0.00000
184 2.1999 -0.00000
185 2.2682 -0.00000
186 2.3501 -0.00000
187 2.3725 -0.00000
188 2.4029 -0.00000
189 2.5187 -0.00000
190 2.5616 -0.00000
191 2.5928 -0.00000
192 2.6155 -0.00000
193 2.6395 -0.00000
194 2.6867 -0.00000
195 2.6989 -0.00000
196 2.9305 -0.00000
197 2.9428 -0.00000
198 2.9898 -0.00000
199 3.0983 -0.00000
200 3.2352 -0.00000
201 3.2895 -0.00000
202 3.3090 -0.00000
203 3.3214 -0.00000
204 3.3416 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1951 2.00000
2 -24.7455 2.00000
3 -24.6824 2.00000
4 -24.1230 2.00000
5 -23.7228 2.00000
6 -22.5547 2.00000
7 -21.4352 2.00000
8 -21.4335 2.00000
9 -21.4016 2.00000
10 -21.4002 2.00000
11 -21.2727 2.00000
12 -21.2487 2.00000
13 -20.7432 2.00000
14 -20.7414 2.00000
15 -20.7156 2.00000
16 -20.7044 2.00000
17 -20.7012 2.00000
18 -20.6424 2.00000
19 -20.5698 2.00000
20 -20.4463 2.00000
21 -20.4408 2.00000
22 -20.3681 2.00000
23 -15.6432 2.00000
24 -11.7042 2.00000
25 -11.6936 2.00000
26 -11.0849 2.00000
27 -11.0600 2.00000
28 -10.8568 2.00000
29 -10.8101 2.00000
30 -10.6991 2.00000
31 -10.6830 2.00000
32 -10.6234 2.00000
33 -10.5016 2.00000
34 -10.4168 2.00000
35 -10.3850 2.00000
36 -10.2291 2.00000
37 -10.1722 2.00000
38 -10.1536 2.00000
39 -10.1150 2.00000
40 -9.6492 2.00000
41 -9.5887 2.00000
42 -9.5500 2.00000
43 -9.4568 2.00000
44 -9.4285 2.00000
45 -9.3148 2.00000
46 -9.2719 2.00000
47 -9.2687 2.00000
48 -9.2007 2.00000
49 -9.1156 2.00000
50 -8.6417 2.00000
51 -8.5443 2.00000
52 -8.5262 2.00000
53 -8.3253 2.00000
54 -8.3159 2.00000
55 -8.2440 2.00000
56 -8.1680 2.00000
57 -7.9542 2.00000
58 -7.7975 2.00000
59 -7.6686 2.00000
60 -7.4219 2.00000
61 -7.4118 2.00000
62 -7.3650 2.00000
63 -7.3177 2.00000
64 -7.2621 2.00000
65 -7.1762 2.00000
66 -7.1237 2.00000
67 -6.9631 2.00000
68 -6.7594 2.00000
69 -6.7181 2.00000
70 -6.6999 2.00000
71 -6.5319 2.00000
72 -6.5010 2.00000
73 -6.4001 2.00000
74 -6.3569 2.00000
75 -6.2373 2.00000
76 -6.0481 2.00000
77 -5.9365 2.00000
78 -5.9057 2.00000
79 -5.8413 2.00000
80 -5.8133 2.00000
81 -5.7864 2.00000
82 -5.7588 2.00000
83 -5.7123 2.00000
84 -5.6418 2.00000
85 -5.5929 2.00000
86 -5.5096 2.00000
87 -5.3812 2.00000
88 -5.3578 2.00000
89 -5.3351 2.00000
90 -5.3084 2.00000
91 -5.2545 2.00000
92 -5.2455 2.00000
93 -5.2350 2.00000
94 -5.1431 2.00000
95 -5.1082 2.00000
96 -5.0622 2.00000
97 -5.0485 2.00000
98 -4.9933 2.00000
99 -4.9266 2.00000
100 -4.8619 2.00000
101 -4.8569 2.00000
102 -4.8046 2.00000
103 -4.7842 2.00000
104 -4.7758 2.00000
105 -4.7433 2.00000
106 -4.6320 2.00000
107 -4.6059 2.00000
108 -4.5599 2.00000
109 -4.4839 2.00000
110 -4.4277 2.00000
111 -4.4101 2.00000
112 -4.3868 2.00000
113 -4.3568 2.00000
114 -4.3189 2.00000
115 -4.2624 2.00000
116 -4.2076 2.00000
117 -4.1887 2.00000
118 -4.1548 2.00000
119 -4.1137 2.00000
120 -4.0846 2.00000
121 -4.0589 2.00000
122 -3.9466 2.00000
123 -3.8998 2.00000
124 -3.8273 2.00000
125 -3.7921 2.00000
126 -3.7628 2.00000
127 -3.7409 2.00000
128 -3.6859 2.00000
129 -3.6825 2.00000
130 -3.6240 2.00000
131 -3.5465 2.00000
132 -3.5009 2.00000
133 -3.2991 2.00000
134 -3.2675 2.00000
135 -3.2350 2.00000
136 -3.2096 2.00000
137 -3.1346 2.00000
138 -3.1176 2.00000
139 -2.9724 2.00000
140 -2.9533 2.00000
141 -2.9366 2.00000
142 -2.8956 2.00000
143 -2.7793 2.00000
144 -2.7681 2.00000
145 -2.5553 2.00000
146 -2.5122 2.00000
147 -2.3977 2.00000
148 -2.3816 2.00000
149 -2.3673 2.00000
150 -2.2078 2.00000
151 -2.2050 2.00000
152 -2.0918 2.00000
153 -2.0858 2.00000
154 -2.0298 2.00000
155 -2.0216 2.00000
156 -1.9137 2.00000
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158 -1.7957 2.00000
159 -1.7919 2.00000
160 -1.7289 2.00000
161 -1.7024 2.00000
162 -1.5741 2.00000
163 -1.5718 2.00000
164 -0.7041 0.61153
165 0.4994 -0.00000
166 0.5107 -0.00000
167 0.9765 -0.00000
168 0.9768 -0.00000
169 1.6236 -0.00000
170 1.6804 -0.00000
171 1.7403 -0.00000
172 1.7484 -0.00000
173 1.7620 -0.00000
174 1.7860 -0.00000
175 1.9081 -0.00000
176 1.9278 -0.00000
177 2.1108 -0.00000
178 2.1312 -0.00000
179 2.3029 -0.00000
180 2.3234 -0.00000
181 2.3747 -0.00000
182 2.3931 -0.00000
183 2.4897 -0.00000
184 2.4961 -0.00000
185 2.5034 -0.00000
186 2.5243 -0.00000
187 2.5323 -0.00000
188 2.5502 -0.00000
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190 2.7286 -0.00000
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192 2.7782 -0.00000
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200 3.6317 -0.00000
201 3.6434 -0.00000
202 3.6500 -0.00000
203 3.7439 -0.00000
204 3.8022 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1960 2.00000
2 -24.7460 2.00000
3 -24.6808 2.00000
4 -24.1238 2.00000
5 -23.7228 2.00000
6 -22.5552 2.00000
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11 -21.0608 2.00000
12 -21.0595 2.00000
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20 -20.5677 2.00000
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25 -11.9474 2.00000
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35 -10.0507 2.00000
36 -10.0437 2.00000
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95 -5.2003 2.00000
96 -5.1613 2.00000
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100 -4.9410 2.00000
101 -4.8075 2.00000
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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 29704.30575-35394.16961 29264.10478 112.99525 34.65180 83.31164
Hartree 34102.22963-29043.77818 33215.20741 44.65617 40.87429 66.01586
E(xc) -1328.07696 -1329.60602 -1327.41341 0.29796 -0.06598 -0.00407
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augment -23.24336 -20.20332 -24.30291 -0.32133 0.20090 1.05103
Kinetic 4564.85082 4547.30321 4503.47594 -1.70930 5.23806 0.80130
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -4.4914505 -20.1090382 -17.7168062 -1.7219628 -0.4013461 -1.3286992
in kB -3.4213947 -15.3182045 -13.4959046 -1.3117175 -0.3057283 -1.0121462
external PRESSURE = -10.7451679 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.258E+02 0.626E+03 0.502E+02 -.494E+02 -.647E+03 -.565E+02 0.236E+02 0.211E+02 0.638E+01 0.614E-05 -.160E-02 -.496E-04
0.261E+02 0.627E+03 -.499E+02 -.499E+02 -.648E+03 0.564E+02 0.238E+02 0.210E+02 -.651E+01 -.309E-05 -.216E-02 -.297E-03
-.425E+02 -.451E+03 0.102E+02 0.648E+02 0.472E+03 -.169E+02 -.223E+02 -.209E+02 0.667E+01 -.256E-03 0.431E-02 -.528E-03
-.159E+02 -.201E+03 -.234E+02 0.157E+02 0.195E+03 0.640E+01 0.235E+00 0.570E+01 0.170E+02 -.190E-02 0.881E-02 -.282E-02
0.261E+02 0.628E+03 0.508E+02 -.499E+02 -.649E+03 -.573E+02 0.238E+02 0.210E+02 0.647E+01 -.168E-08 -.208E-02 0.412E-03
0.261E+02 0.624E+03 -.505E+02 -.498E+02 -.645E+03 0.565E+02 0.237E+02 0.207E+02 -.601E+01 0.138E-04 -.155E-02 -.632E-04
0.405E+02 -.842E+02 0.318E+02 -.456E+02 0.851E+02 -.363E+02 0.510E+01 -.859E+00 0.449E+01 0.878E-05 0.676E-03 -.233E-04
-.412E+02 0.109E+03 -.310E+02 0.465E+02 -.110E+03 0.357E+02 -.527E+01 0.790E+00 -.468E+01 0.175E-04 -.236E-03 0.668E-06
-.416E+02 0.110E+03 0.313E+02 0.469E+02 -.111E+03 -.360E+02 -.530E+01 0.849E+00 0.471E+01 0.189E-04 -.337E-03 -.198E-04
0.425E+02 -.858E+02 -.281E+02 -.477E+02 0.870E+02 0.325E+02 0.519E+01 -.114E+01 -.439E+01 0.511E-04 0.709E-03 -.560E-04
0.476E+02 -.102E+03 0.201E+02 -.522E+02 0.106E+03 -.248E+02 0.478E+01 -.418E+01 0.491E+01 0.326E-03 0.899E-03 -.181E-03
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.855E+00 -.471E+01 0.141E-04 -.333E-03 0.403E-04
-.413E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.350E+02 -.528E+01 0.869E+00 0.465E+01 0.222E-04 -.236E-03 -.224E-04
-.310E+02 -.124E+03 0.302E+02 0.357E+02 0.130E+03 -.313E+02 -.477E+01 -.636E+01 0.104E+01 -.128E-03 0.914E-03 0.288E-03
0.371E+02 -.812E+02 0.302E+02 -.423E+02 0.821E+02 -.346E+02 0.513E+01 -.810E+00 0.438E+01 -.658E-05 0.756E-03 0.108E-04
-.413E+02 0.110E+03 -.310E+02 0.466E+02 -.111E+03 0.357E+02 -.528E+01 0.846E+00 -.468E+01 0.204E-04 -.241E-03 0.203E-05
-.416E+02 0.110E+03 0.312E+02 0.469E+02 -.111E+03 -.359E+02 -.530E+01 0.852E+00 0.471E+01 0.132E-04 -.338E-03 -.188E-04
0.347E+02 -.855E+02 -.325E+02 -.398E+02 0.865E+02 0.370E+02 0.505E+01 -.101E+01 -.447E+01 -.392E-04 0.689E-03 -.606E-04
-.416E+02 0.110E+03 -.311E+02 0.469E+02 -.111E+03 0.359E+02 -.530E+01 0.838E+00 -.471E+01 0.138E-04 -.336E-03 0.399E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.352E+02 -.527E+01 0.827E+00 0.466E+01 0.162E-04 -.235E-03 -.238E-04
0.544E+01 -.507E+02 -.629E+01 -.532E+01 0.430E+02 0.595E+01 -.132E+00 0.755E+01 0.353E+00 0.232E-03 -.199E-02 -.323E-03
0.593E+02 -.560E+03 -.106E+03 -.670E+02 0.574E+03 0.109E+03 0.749E+01 -.139E+02 -.302E+01 0.245E-02 0.885E-03 -.202E-02
-.223E+03 -.796E+03 -.708E+02 0.266E+03 0.812E+03 0.615E+02 -.435E+02 -.164E+02 0.928E+01 -.542E-02 0.277E-02 -.362E-02
0.903E+02 -.808E+03 0.360E+03 -.998E+02 0.823E+03 -.403E+03 0.947E+01 -.149E+02 0.426E+02 0.388E-02 0.305E-02 0.573E-02
0.430E+02 -.800E+03 -.331E+03 -.551E+02 0.817E+03 0.374E+03 0.122E+02 -.170E+02 -.435E+02 -.248E-02 0.258E-02 -.761E-02
0.210E+03 -.743E+03 -.134E+02 -.244E+03 0.751E+03 0.259E+02 0.335E+02 -.872E+01 -.126E+02 0.555E-02 0.428E-02 0.280E-02
0.228E+02 -.826E+03 -.404E+02 -.238E+02 0.876E+03 0.428E+02 0.926E+00 -.490E+02 -.233E+01 0.628E-03 -.803E-02 -.111E-02
-.239E+03 -.796E+03 0.256E+03 0.263E+03 0.807E+03 -.266E+03 -.239E+02 -.120E+02 0.943E+01 -.561E-02 0.217E-02 0.135E-01
-----------------------------------------------------------------------------------------------
-.652E+02 0.577E+02 0.341E+02 -.568E-13 0.148E-11 0.000E+00 0.652E+02 -.577E+02 -.340E+02 0.474E-03 0.841E-01 0.634E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50697 7.78856 0.68278 0.003228 0.011398 0.000161
6.51171 9.75583 4.81923 -0.006230 0.005228 0.005085
0.75985 7.78418 2.08985 0.002891 0.005773 0.015131
0.76172 9.71271 3.44467 0.002472 0.011740 0.021379
6.57038 13.70442 4.73956 0.017532 0.014491 0.061669
0.79898 13.63037 3.33622 0.061448 0.010848 -0.023358
6.51898 11.62036 0.71115 0.024590 0.018055 -0.035152
6.47823 5.81662 4.79185 0.001685 -0.001107 -0.001079
0.76953 11.62290 2.10139 -0.005221 -0.022519 -0.006536
0.72985 5.79761 3.40203 0.003649 0.002898 0.003266
2.62610 16.74099 5.60484 0.222699 0.184578 0.049472
6.50923 7.79854 6.12201 0.004076 0.000622 0.001708
6.51296 9.72823 10.17694 0.014568 0.009383 -0.007043
0.76238 7.82533 7.52229 0.004942 0.005056 0.000396
0.76798 9.81471 8.80290 -0.005319 -0.001434 -0.013964
6.51482 13.61322 10.28553 0.017938 0.017244 0.019619
0.78564 13.74156 8.95139 0.050916 -0.029709 -0.003740
6.52168 11.75062 6.09496 -0.005335 0.001857 -0.012043
6.47835 5.79760 10.21527 0.003292 0.000076 -0.000026
0.76799 11.82030 7.50722 -0.009268 -0.022124 0.037605
0.73264 5.82495 8.83171 0.003164 0.012552 -0.005161
2.67468 7.78877 0.68206 0.001780 -0.011179 0.001420
2.67592 9.78101 4.82100 0.014050 -0.024712 -0.019149
4.59000 7.79174 2.08952 -0.000559 0.017884 0.020855
4.59504 9.72011 3.44923 0.006890 0.014351 0.010700
2.73668 13.71591 4.69049 0.007686 0.026008 0.047550
4.66221 13.64819 3.34245 -0.012626 0.019097 0.000487
2.69465 11.61025 0.73474 0.018814 -0.022665 0.021479
2.64606 5.81633 4.78970 -0.000699 0.020229 0.000720
4.61710 11.63559 2.10978 0.033443 -0.022464 -0.015551
4.56245 5.80498 3.40279 -0.001349 0.002475 -0.000248
2.67387 7.80801 6.11536 0.000991 0.002410 -0.004424
2.68153 9.73071 10.18403 -0.007229 -0.005702 -0.013140
4.58958 7.80747 7.51643 -0.001950 0.002364 -0.004327
4.59422 9.78295 8.80434 0.010127 0.000393 0.001077
2.68239 13.58581 10.31992 0.056775 0.010242 0.051845
4.58267 13.66217 8.93625 0.035957 0.120465 -0.075806
2.68107 11.78334 6.09512 -0.003848 0.010729 -0.001527
2.64801 5.79715 10.21672 -0.000606 -0.006427 -0.001252
4.59896 11.76545 7.49619 0.002243 -0.003427 0.033416
4.56243 5.81471 8.82923 -0.000792 0.001013 0.001974
4.57827 16.70810 8.07225 -0.106700 0.070854 0.022028
2.81744 15.08973 5.58582 -0.005346 0.279131 -0.061793
0.85386 14.93527 2.28009 -0.011791 -0.013611 0.012851
2.56382 4.51365 5.85993 -0.001684 0.020827 0.007422
0.64540 4.48721 2.34129 0.002092 0.006331 -0.000204
2.79392 14.91132 0.50944 0.015452 -0.011027 0.035610
1.07237 15.25280 8.35533 -0.287218 -0.012339 -0.274584
2.56201 4.49073 0.44441 0.000361 0.000019 0.003396
0.64768 4.54007 7.74050 0.001043 0.007971 -0.000003
6.60960 14.99347 5.78265 0.111090 0.021866 -0.004527
4.71191 14.96533 2.30059 0.019635 -0.029530 -0.002913
6.39322 4.51507 5.86299 0.001778 -0.000001 0.002825
4.47931 4.49643 2.33990 0.001738 0.001303 -0.000099
6.59792 14.93789 0.48128 -0.004347 0.013699 0.000106
4.58032 15.07564 8.07637 -0.005363 0.050452 0.049363
6.39439 4.49109 0.44284 0.001052 0.000006 0.000625
4.47886 4.52541 7.74393 0.001335 -0.002237 -0.001080
0.08886 15.02571 1.62703 -0.027769 0.015199 -0.018765
7.15293 4.43524 6.51631 0.001535 -0.005126 0.000668
1.40333 4.39977 1.68836 0.001416 -0.002750 0.001636
2.02060 15.04222 1.14448 -0.012737 0.016367 0.012440
0.46410 15.73612 7.75261 0.209998 -0.083308 0.179738
7.15244 4.40278 1.09551 0.000834 -0.004766 -0.000172
1.40960 4.44860 7.09115 0.001115 0.001747 0.001949
7.20812 15.75783 5.62849 -0.079777 0.007849 -0.035895
3.93618 15.04870 1.65588 0.003409 0.017796 -0.010289
3.32314 4.42612 6.51229 0.003197 0.005288 -0.000364
5.23744 4.40853 1.68724 0.000245 -0.005515 -0.000299
5.83657 15.05165 1.13636 -0.015033 0.010114 0.010717
3.32022 4.40470 1.09718 0.001093 -0.005028 0.000307
5.23948 4.44012 7.09211 0.003720 -0.005945 -0.000288
3.32888 19.09067 7.13685 -0.009915 -0.198858 0.012258
3.42388 17.42491 7.00841 -0.232090 -0.136892 0.352811
6.06893 17.19679 7.76657 -0.128958 -0.046788 0.003096
2.28115 17.22124 4.10629 -0.097658 -0.018522 -0.029142
4.19283 17.22986 9.52863 0.053896 -0.065165 0.083744
1.06146 16.90083 6.15347 0.019552 -0.130769 -0.093670
3.31007 20.05179 7.18311 -0.030016 0.396031 0.036059
4.32411 17.43285 5.31767 0.034005 -0.550664 -0.459051
-----------------------------------------------------------------------------------
total drift: 0.047153 0.049659 0.048608
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.4003410122 eV
energy without entropy= -445.3646873294 energy(sigma->0) = -445.38845645
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.924 0.057 1.705
2 0.723 0.927 0.061 1.711
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.705 0.922 0.162 1.790
6 0.710 0.925 0.153 1.788
7 0.726 0.938 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.939 0.059 1.724
10 0.706 0.916 0.148 1.771
11 0.597 0.894 0.464 1.955
12 0.725 0.927 0.057 1.709
13 0.723 0.930 0.062 1.715
14 0.725 0.922 0.057 1.704
15 0.724 0.917 0.059 1.700
16 0.711 0.927 0.152 1.790
17 0.706 0.924 0.167 1.797
18 0.725 0.921 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.727 0.911 0.054 1.692
21 0.706 0.914 0.148 1.769
22 0.724 0.925 0.057 1.707
23 0.723 0.923 0.060 1.706
24 0.724 0.924 0.057 1.705
25 0.723 0.931 0.062 1.716
26 0.704 0.918 0.171 1.794
27 0.711 0.924 0.152 1.787
28 0.726 0.944 0.060 1.730
29 0.706 0.914 0.148 1.768
30 0.726 0.939 0.059 1.724
31 0.706 0.916 0.148 1.771
32 0.725 0.924 0.057 1.705
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.706
36 0.711 0.934 0.154 1.798
37 0.705 0.916 0.165 1.785
38 0.725 0.918 0.055 1.699
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.056 1.699
41 0.706 0.915 0.148 1.770
42 0.627 0.950 0.483 2.060
43 1.237 2.964 0.005 4.206
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.937 0.009 4.193
48 1.247 2.935 0.010 4.192
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.245 2.939 0.010 4.193
52 1.248 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.192
56 1.236 2.970 0.005 4.211
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.145 0.006 0.000 0.151
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.137 0.007 0.001 0.145
74 1.033 2.006 0.008 3.047
75 1.474 3.748 0.006 5.228
76 1.474 3.751 0.006 5.231
77 1.475 3.747 0.006 5.228
78 1.471 3.752 0.004 5.227
79 1.471 3.750 0.007 5.228
80 1.491 3.651 0.004 5.146
--------------------------------------------------
tot 61.83 110.30 5.00 177.12
total amount of memory used by VASP MPI-rank0 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. 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): 792.647
User time (sec): 790.611
System time (sec): 2.036
Elapsed time (sec): 792.842
Maximum memory used (kb): 1588792.
Average memory used (kb): N/A
Minor page faults: 191512
Major page faults: 0
Voluntary context switches: 8669