./iterations/neb0_image01_iter5_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 08:55:52
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 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 4 2.36 12 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.854 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.350 0.657 0.520- 76 1.59 78 1.61 43 1.63 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 33 2.36 14 2.36 13 2.36 20 2.37
16 0.850 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36
17 0.098 0.540 0.822- 48 1.63 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.37 38 2.38 17 2.39
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 2 2.36 24 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.65 27 2.35 6 2.36 38 2.38
27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.599 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 8 2.36 29 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 15 2.36 22 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.347 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.824- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.658 0.741- 77 1.60 75 1.61 56 1.63 74 1.69
43 0.361 0.593 0.519- 11 1.63 26 1.65
44 0.112 0.590 0.213- 59 1.01 6 1.69
45 0.333 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.360 0.589 0.046- 62 1.01 36 1.68
48 0.110 0.595 0.744- 63 0.98 17 1.63
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.083 0.178 0.715- 65 1.01 21 1.69
51 0.842 0.596 0.517- 66 0.98 5 1.66
52 0.614 0.589 0.210- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.591 0.594 0.743- 42 1.63 37 1.65
57 0.833 0.176 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.018 0.622 0.738- 48 0.98
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.939 0.621 0.519- 51 0.98
67 0.512 0.593 0.151- 52 1.01
68 0.432 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.459 0.727 0.641- 74 1.07
74 0.471 0.685 0.633- 73 1.07 11 1.69 42 1.69
75 0.808 0.672 0.721- 42 1.61
76 0.390 0.680 0.387- 11 1.59
77 0.562 0.681 0.875- 42 1.60
78 0.146 0.670 0.537- 11 1.61
79 0.422 0.793 0.667- 80 1.60
80 0.577 0.796 0.568- 79 1.60
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)
0.847785090 0.306652090 0.063447640
0.848080370 0.385023670 0.444651830
0.097595330 0.306682460 0.193235210
0.098026020 0.382895320 0.318113200
0.853643870 0.540651840 0.434703650
0.103346560 0.537077420 0.308575040
0.849176440 0.457865520 0.065199000
0.844098710 0.228823820 0.441971540
0.099011660 0.458107820 0.193077880
0.094156400 0.228202020 0.314293680
0.350369960 0.657009370 0.520031580
0.847581420 0.307303770 0.564178580
0.849094080 0.383003350 0.938932570
0.097656890 0.307363190 0.693094080
0.098880430 0.385282160 0.812046910
0.849849110 0.536548340 0.949242740
0.098002460 0.540425060 0.822236010
0.849699180 0.463870560 0.562950020
0.844093970 0.228086150 0.942804960
0.098743980 0.463953730 0.692919570
0.094072550 0.228842690 0.815077150
0.347516090 0.306604220 0.063464320
0.348429900 0.384763780 0.444330320
0.597681340 0.306529740 0.192975480
0.598463520 0.382750150 0.317733970
0.355386750 0.538826280 0.433158500
0.605287680 0.536923930 0.307266870
0.348575200 0.457776490 0.065580000
0.344308440 0.228730280 0.441943380
0.599449000 0.457888030 0.192441000
0.594229140 0.228028170 0.313982070
0.347774300 0.307169620 0.564247940
0.348391050 0.382965890 0.939079390
0.597707150 0.307366050 0.693257060
0.598787730 0.385162960 0.812628180
0.347461250 0.536471280 0.950081720
0.597121190 0.538877530 0.824320460
0.349179570 0.463210260 0.563660430
0.343955090 0.228054110 0.942858040
0.599586910 0.463530600 0.692580640
0.594012420 0.228849510 0.815185800
0.603979300 0.658179870 0.740665170
0.361034780 0.592889510 0.518673840
0.111636470 0.589507670 0.212827600
0.333233510 0.177604310 0.541636490
0.083134480 0.176552930 0.216061750
0.360470940 0.588595080 0.045975580
0.109723220 0.595409320 0.743860230
0.333076900 0.176418590 0.041118720
0.083298370 0.177849760 0.714995360
0.842456190 0.595736070 0.516626050
0.613976270 0.588598870 0.209835640
0.833267030 0.177773260 0.541868060
0.583334580 0.176342330 0.215857530
0.862004380 0.589075890 0.044343500
0.591466570 0.594047750 0.742817780
0.833353410 0.176461470 0.041112430
0.583218290 0.177889510 0.715039150
0.011759310 0.593090170 0.152617290
0.932550650 0.174516790 0.602063580
0.182113420 0.173061800 0.155880890
0.261091930 0.593150040 0.106210080
0.017881090 0.622315910 0.737980100
0.932188660 0.173132970 0.101497360
0.182627560 0.174514190 0.654891850
0.939367270 0.620836760 0.519073780
0.512451710 0.592789080 0.151149350
0.432404890 0.174345190 0.601889490
0.682199860 0.172941170 0.155529940
0.762051510 0.593036680 0.104755800
0.432117650 0.172975950 0.101278220
0.682538740 0.174608530 0.654894260
0.458559920 0.727290040 0.640706840
0.470692540 0.685338890 0.633202730
0.807745860 0.672082230 0.721112480
0.389878800 0.680408950 0.386651110
0.561981010 0.681018780 0.874839800
0.145915570 0.670434420 0.537441870
0.422257130 0.793077580 0.667384800
0.576734690 0.796386710 0.568326400
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)
0.84778509 0.30665209 0.06344764
0.84808037 0.38502367 0.44465183
0.09759533 0.30668246 0.19323521
0.09802602 0.38289532 0.31811320
0.85364387 0.54065184 0.43470365
0.10334656 0.53707742 0.30857504
0.84917644 0.45786552 0.06519900
0.84409871 0.22882382 0.44197154
0.09901166 0.45810782 0.19307788
0.09415640 0.22820202 0.31429368
0.35036996 0.65700937 0.52003158
0.84758142 0.30730377 0.56417858
0.84909408 0.38300335 0.93893257
0.09765689 0.30736319 0.69309408
0.09888043 0.38528216 0.81204691
0.84984911 0.53654834 0.94924274
0.09800246 0.54042506 0.82223601
0.84969918 0.46387056 0.56295002
0.84409397 0.22808615 0.94280496
0.09874398 0.46395373 0.69291957
0.09407255 0.22884269 0.81507715
0.34751609 0.30660422 0.06346432
0.34842990 0.38476378 0.44433032
0.59768134 0.30652974 0.19297548
0.59846352 0.38275015 0.31773397
0.35538675 0.53882628 0.43315850
0.60528768 0.53692393 0.30726687
0.34857520 0.45777649 0.06558000
0.34430844 0.22873028 0.44194338
0.59944900 0.45788803 0.19244100
0.59422914 0.22802817 0.31398207
0.34777430 0.30716962 0.56424794
0.34839105 0.38296589 0.93907939
0.59770715 0.30736605 0.69325706
0.59878773 0.38516296 0.81262818
0.34746125 0.53647128 0.95008172
0.59712119 0.53887753 0.82432046
0.34917957 0.46321026 0.56366043
0.34395509 0.22805411 0.94285804
0.59958691 0.46353060 0.69258064
0.59401242 0.22884951 0.81518580
0.60397930 0.65817987 0.74066517
0.36103478 0.59288951 0.51867384
0.11163647 0.58950767 0.21282760
0.33323351 0.17760431 0.54163649
0.08313448 0.17655293 0.21606175
0.36047094 0.58859508 0.04597558
0.10972322 0.59540932 0.74386023
0.33307690 0.17641859 0.04111872
0.08329837 0.17784976 0.71499536
0.84245619 0.59573607 0.51662605
0.61397627 0.58859887 0.20983564
0.83326703 0.17777326 0.54186806
0.58333458 0.17634233 0.21585753
0.86200438 0.58907589 0.04434350
0.59146657 0.59404775 0.74281778
0.83335341 0.17646147 0.04111243
0.58321829 0.17788951 0.71503915
0.01175931 0.59309017 0.15261729
0.93255065 0.17451679 0.60206358
0.18211342 0.17306180 0.15588089
0.26109193 0.59315004 0.10621008
0.01788109 0.62231591 0.73798010
0.93218866 0.17313297 0.10149736
0.18262756 0.17451419 0.65489185
0.93936727 0.62083676 0.51907378
0.51245171 0.59278908 0.15114935
0.43240489 0.17434519 0.60188949
0.68219986 0.17294117 0.15552994
0.76205151 0.59303668 0.10475580
0.43211765 0.17297595 0.10127822
0.68253874 0.17460853 0.65489426
0.45855992 0.72729004 0.64070684
0.47069254 0.68533889 0.63320273
0.80774586 0.67208223 0.72111248
0.38987880 0.68040895 0.38665111
0.56198101 0.68101878 0.87483980
0.14591557 0.67043442 0.53744187
0.42225713 0.79307758 0.66738480
0.57673469 0.79638671 0.56832640
position of ions in cartesian coordinates (Angst):
6.49666192 7.76633216 0.68759857
6.49892468 9.75118647 4.81880749
0.74788277 7.76710132 2.09414021
0.75118319 9.69728345 3.44747546
6.54155834 13.69265663 4.71099648
0.79195502 13.60213015 3.34410794
6.50732398 11.59599373 0.70657851
6.46841282 5.79523783 4.78976049
0.75873625 11.60213027 2.09243519
0.72152991 5.77949000 3.40608233
2.68492004 16.63955071 5.63571744
6.49510118 7.78283674 6.11414996
6.50669284 9.70001944 10.17545638
0.74835451 7.78434162 7.51124075
0.75773062 9.75773304 8.80036350
6.51247871 13.58873057 10.28719038
0.75100265 13.68691315 8.91078542
6.51132979 11.74807858 6.10083573
6.46837650 5.77655545 10.21742248
0.75668499 11.75018496 7.50934954
0.72088736 5.79571574 8.83320299
2.66305055 7.76511980 0.68777934
2.67005317 9.74460445 4.81532320
4.58009188 7.76323350 2.09132545
4.58608580 9.69360685 3.44336564
2.72336420 13.64642213 4.69425129
4.63838002 13.59824284 3.32993096
2.67116662 11.59373894 0.71070751
2.63847001 5.79286882 4.78945531
4.59363763 11.59656383 2.08553315
4.55363732 5.77508704 3.40270533
2.66502924 7.77943923 6.11490163
2.66975546 9.69907072 10.17704751
4.58028966 7.78441406 7.51300701
4.58857025 9.75471416 8.80666287
2.66263030 13.58677893 10.29628262
4.57579939 13.64772010 8.93337515
2.67579796 11.73135569 6.10853463
2.63576225 5.77574400 10.21799772
4.59469445 11.73946868 7.50567647
4.55197658 5.79588846 8.83438046
4.62835377 16.66919502 8.02678102
2.76664562 15.01563831 5.62100326
0.85548143 14.92998915 2.30646804
2.55360171 4.49804228 5.86985547
0.63706783 4.47141482 2.34151736
2.76232486 14.90687672 0.49824931
0.84082001 15.07945552 8.06140672
2.55240159 4.46801249 0.44561426
0.63832374 4.50425859 7.74859062
6.45582603 15.08773086 5.59881083
4.70496155 14.90697270 2.27404339
6.38540858 4.50232114 5.87236505
4.47015122 4.46608112 2.33930418
6.60562576 14.91905381 0.48056204
4.53246747 15.04497213 8.05010941
6.38607052 4.46909848 0.44554609
4.46926008 4.50526531 7.74906518
0.09011277 15.02072026 1.65395325
7.14622889 4.41984713 6.52471955
1.39555335 4.38299776 1.68932173
2.00077357 15.02223654 1.15102625
0.13702458 15.76089720 7.99768222
7.14345492 4.38480022 1.09995328
1.39949326 4.41978128 7.09723325
7.19846533 15.72343595 5.62533751
3.92696870 15.01309480 1.63804480
3.31356191 4.41550115 6.52283289
5.22776575 4.37994266 1.68551840
5.83967693 15.01936557 1.13526584
3.31136076 4.38082350 1.09757840
5.23036262 4.42217055 7.09725937
3.51399052 18.41949301 6.94350661
3.60696400 17.35702980 6.86218262
6.18983730 17.02128897 7.81488344
2.98768023 17.23217315 4.19023861
4.30651668 17.24761783 9.48086637
1.11816560 16.97955621 5.82439728
3.23579861 20.08564141 7.23262260
4.41957560 20.16944909 6.15910096
--------------------------------------------------------------------------------------------------------
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 810223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9208. 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 2353
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2089294E+04 (-0.1160618E+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 = 21712.79288535
-Hartree energ DENC = -35896.01271903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.76585057
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00160382
eigenvalues EBANDS = -537.34121267
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2089.29376093 eV
energy without entropy = 2089.29215710 energy(sigma->0) = 2089.29322632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2230153E+04 (-0.2142498E+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 = 21712.79288535
-Hartree energ DENC = -35896.01271903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.76585057
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00659750
eigenvalues EBANDS = -2767.49888675
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.85891948 eV
energy without entropy = -140.86551698 energy(sigma->0) = -140.86111864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3204708E+03 (-0.3169474E+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 = 21712.79288535
-Hartree energ DENC = -35896.01271903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.76585057
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02125175
eigenvalues EBANDS = -3087.94188183
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.32976382 eV
energy without entropy = -461.30851206 energy(sigma->0) = -461.32267990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1359905E+02 (-0.1340660E+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 = 21712.79288535
-Hartree energ DENC = -35896.01271903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.76585057
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.04940791
eigenvalues EBANDS = -3101.51277462
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.92881276 eV
energy without entropy = -474.87940485 energy(sigma->0) = -474.91234346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.5098188E+00 (-0.5083413E+00)
number of electron 325.9999776 magnetization
augmentation part 12.3060023 magnetization
Broyden mixing:
rms(total) = 0.43217E+01 rms(broyden)= 0.43187E+01
rms(prec ) = 0.45206E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.79288535
-Hartree energ DENC = -35896.01271903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.76585057
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.04090476
eigenvalues EBANDS = -3102.03109658
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.43863158 eV
energy without entropy = -475.39772682 energy(sigma->0) = -475.42499666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2058241E+02 (-0.2176862E+02)
number of electron 325.9999804 magnetization
augmentation part 7.8982272 magnetization
Broyden mixing:
rms(total) = 0.40700E+01 rms(broyden)= 0.40681E+01
rms(prec ) = 0.44669E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5445
0.5445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.79288535
-Hartree energ DENC = -36281.59538901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.89159146
PAW double counting = 19964.69707586 -19296.22369014
entropy T*S EENTRO = 0.01694359
eigenvalues EBANDS = -2716.31750920
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.85621787 eV
energy without entropy = -454.87316147 energy(sigma->0) = -454.86186574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.2215553E+01 (-0.4048490E+01)
number of electron 325.9999814 magnetization
augmentation part 9.6421477 magnetization
Broyden mixing:
rms(total) = 0.22279E+01 rms(broyden)= 0.22252E+01
rms(prec ) = 0.23725E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7618
1.1637 0.3600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.79288535
-Hartree energ DENC = -36325.80895019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.36614306
PAW double counting = 23611.87633058 -22941.38504445
entropy T*S EENTRO = -0.02219805
eigenvalues EBANDS = -2670.34170582
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.64066531 eV
energy without entropy = -452.61846725 energy(sigma->0) = -452.63326596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.7182345E+01 (-0.9773319E+00)
number of electron 325.9999808 magnetization
augmentation part 9.4666076 magnetization
Broyden mixing:
rms(total) = 0.11283E+01 rms(broyden)= 0.11268E+01
rms(prec ) = 0.12098E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0367
0.3856 0.9516 1.7730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.79288535
-Hartree energ DENC = -36371.61712617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.29222467
PAW double counting = 29136.32976908 -28466.86074115
entropy T*S EENTRO = -0.07095640
eigenvalues EBANDS = -2621.20624950
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45831991 eV
energy without entropy = -445.38736351 energy(sigma->0) = -445.43466778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3023676E+00 (-0.2185704E+01)
number of electron 325.9999806 magnetization
augmentation part 8.9385986 magnetization
Broyden mixing:
rms(total) = 0.92474E+00 rms(broyden)= 0.91736E+00
rms(prec ) = 0.95723E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9069
1.7458 0.9594 0.4270 0.4953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.79288535
-Hartree energ DENC = -36401.22802724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.45912340
PAW double counting = 34074.47565438 -33405.79904496
entropy T*S EENTRO = 0.00319938
eigenvalues EBANDS = -2596.34635205
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76068754 eV
energy without entropy = -445.76388692 energy(sigma->0) = -445.76175400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.6996314E+00 (-0.1177962E+00)
number of electron 325.9999805 magnetization
augmentation part 8.9421150 magnetization
Broyden mixing:
rms(total) = 0.73127E+00 rms(broyden)= 0.73090E+00
rms(prec ) = 0.76703E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1846
1.9060 1.9060 1.0155 0.3947 0.7007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.79288535
-Hartree energ DENC = -36405.13900356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.73768540
PAW double counting = 34343.53957499 -33674.58376072
entropy T*S EENTRO = 0.00333312
eigenvalues EBANDS = -2592.29364489
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06105610 eV
energy without entropy = -445.06438922 energy(sigma->0) = -445.06216714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.6558122E+00 (-0.9618767E+00)
number of electron 325.9999813 magnetization
augmentation part 9.7612342 magnetization
Broyden mixing:
rms(total) = 0.13818E+01 rms(broyden)= 0.13719E+01
rms(prec ) = 0.15139E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9915
2.1681 0.9758 0.9758 0.3882 0.7208 0.7208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.79288535
-Hartree energ DENC = -36415.64427854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.71363798
PAW double counting = 34067.49961601 -33397.66799457
entropy T*S EENTRO = -0.00946789
eigenvalues EBANDS = -2583.28314084
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71686829 eV
energy without entropy = -445.70740040 energy(sigma->0) = -445.71371232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.1283859E+01 (-0.1402475E+00)
number of electron 325.9999804 magnetization
augmentation part 9.0105136 magnetization
Broyden mixing:
rms(total) = 0.41890E+00 rms(broyden)= 0.39502E+00
rms(prec ) = 0.43124E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9962
2.3935 1.2885 1.1050 0.7098 0.7098 0.4148 0.3518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.79288535
-Hartree energ DENC = -36415.82824015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.04730459
PAW double counting = 35048.75294186 -34379.36793120
entropy T*S EENTRO = 0.01265197
eigenvalues EBANDS = -2582.72449616
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43300954 eV
energy without entropy = -444.44566151 energy(sigma->0) = -444.43722686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.7549717E-01 (-0.2094867E-01)
number of electron 325.9999806 magnetization
augmentation part 9.0872438 magnetization
Broyden mixing:
rms(total) = 0.12345E+00 rms(broyden)= 0.12329E+00
rms(prec ) = 0.13818E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9513
2.3148 1.5353 0.9654 0.7250 0.7250 0.3794 0.4826 0.4826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.79288535
-Hartree energ DENC = -36421.50740950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20087933
PAW double counting = 35158.82535959 -34489.34351040
entropy T*S EENTRO = -0.02862160
eigenvalues EBANDS = -2577.17896934
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35751237 eV
energy without entropy = -444.32889077 energy(sigma->0) = -444.34797183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.9122319E-02 (-0.6553290E-02)
number of electron 325.9999807 magnetization
augmentation part 9.1506180 magnetization
Broyden mixing:
rms(total) = 0.44698E-01 rms(broyden)= 0.43528E-01
rms(prec ) = 0.47875E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0046
2.3666 1.3321 1.3321 0.9143 0.9143 0.6627 0.6627 0.3754 0.4809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.79288535
-Hartree energ DENC = -36422.75229891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14104016
PAW double counting = 35051.48624097 -34381.96031872
entropy T*S EENTRO = -0.02433293
eigenvalues EBANDS = -2575.91348018
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34839005 eV
energy without entropy = -444.32405712 energy(sigma->0) = -444.34027907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1065811E-01 (-0.2905423E-02)
number of electron 325.9999806 magnetization
augmentation part 9.1121460 magnetization
Broyden mixing:
rms(total) = 0.93004E-01 rms(broyden)= 0.92803E-01
rms(prec ) = 0.10305E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1154
2.5157 2.5157 1.1688 1.1688 0.8010 0.8010 0.6453 0.6453 0.3764 0.5161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.79288535
-Hartree energ DENC = -36426.02512805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28265752
PAW double counting = 35073.22343658 -34403.72338020
entropy T*S EENTRO = -0.02645070
eigenvalues EBANDS = -2572.76494286
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35904816 eV
energy without entropy = -444.33259746 energy(sigma->0) = -444.35023126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.5690372E-02 (-0.1511893E-01)
number of electron 325.9999808 magnetization
augmentation part 9.1889583 magnetization
Broyden mixing:
rms(total) = 0.99077E-01 rms(broyden)= 0.97368E-01
rms(prec ) = 0.10826E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0768
2.5316 2.5316 1.2799 1.2799 0.7115 0.7115 0.6789 0.6789 0.3770 0.5318
0.5318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.79288535
-Hartree energ DENC = -36430.66841676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32050921
PAW double counting = 34955.89093621 -34286.33443740
entropy T*S EENTRO = -0.02481265
eigenvalues EBANDS = -2568.22327670
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36473853 eV
energy without entropy = -444.33992588 energy(sigma->0) = -444.35646764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.4132331E-02 (-0.4921694E-03)
number of electron 325.9999807 magnetization
augmentation part 9.1457150 magnetization
Broyden mixing:
rms(total) = 0.20231E-01 rms(broyden)= 0.18795E-01
rms(prec ) = 0.20162E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0879
2.7533 2.6882 1.3912 0.8198 0.8198 0.9808 0.8114 0.8114 0.3771 0.5202
0.5202 0.5612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.79288535
-Hartree energ DENC = -36430.65510612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35199790
PAW double counting = 34969.33203567 -34299.78975773
entropy T*S EENTRO = -0.02121284
eigenvalues EBANDS = -2568.25332263
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36060620 eV
energy without entropy = -444.33939335 energy(sigma->0) = -444.35353525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3136817E-02 (-0.1026672E-03)
number of electron 325.9999807 magnetization
augmentation part 9.1549891 magnetization
Broyden mixing:
rms(total) = 0.13459E-01 rms(broyden)= 0.13431E-01
rms(prec ) = 0.15784E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1286
2.7847 2.6686 1.5870 1.2573 1.2573 0.9122 0.7795 0.7795 0.3772 0.6302
0.6302 0.5040 0.5040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.79288535
-Hartree energ DENC = -36431.53080756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36270871
PAW double counting = 34942.44887578 -34272.89854093
entropy T*S EENTRO = -0.02002753
eigenvalues EBANDS = -2567.40071104
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36374301 eV
energy without entropy = -444.34371549 energy(sigma->0) = -444.35706717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.7671013E-03 (-0.6265176E-04)
number of electron 325.9999807 magnetization
augmentation part 9.1539416 magnetization
Broyden mixing:
rms(total) = 0.69174E-02 rms(broyden)= 0.68880E-02
rms(prec ) = 0.83699E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1551
2.6580 2.3234 2.3234 1.3556 1.3556 0.9487 0.9487 0.7755 0.7755 0.3772
0.7025 0.6234 0.5021 0.5021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.79288535
-Hartree energ DENC = -36431.94765620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37111232
PAW double counting = 34932.12236911 -34262.57053302
entropy T*S EENTRO = -0.02050387
eigenvalues EBANDS = -2566.99405801
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36451011 eV
energy without entropy = -444.34400625 energy(sigma->0) = -444.35767549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.8581679E-03 (-0.2354958E-04)
number of electron 325.9999807 magnetization
augmentation part 9.1489249 magnetization
Broyden mixing:
rms(total) = 0.63242E-02 rms(broyden)= 0.61825E-02
rms(prec ) = 0.70168E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1514
2.6166 2.1559 2.1559 1.4421 1.4421 1.2055 0.9835 0.9835 0.7738 0.7738
0.7593 0.3772 0.5914 0.5051 0.5051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.79288535
-Hartree energ DENC = -36432.38093282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38235120
PAW double counting = 34942.59698308 -34273.04859349
entropy T*S EENTRO = -0.02128107
eigenvalues EBANDS = -2566.56865475
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36536828 eV
energy without entropy = -444.34408722 energy(sigma->0) = -444.35827459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.8250858E-03 (-0.1392286E-04)
number of electron 325.9999807 magnetization
augmentation part 9.1520056 magnetization
Broyden mixing:
rms(total) = 0.22389E-02 rms(broyden)= 0.21970E-02
rms(prec ) = 0.30751E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1708
3.0632 2.4615 1.6122 1.6122 1.2777 1.2777 1.3239 0.8986 0.8986 0.7758
0.7758 0.7763 0.3772 0.5923 0.5047 0.5047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.79288535
-Hartree energ DENC = -36432.77207034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38179175
PAW double counting = 34939.10511335 -34269.55453492
entropy T*S EENTRO = -0.02084170
eigenvalues EBANDS = -2566.18041105
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36619337 eV
energy without entropy = -444.34535167 energy(sigma->0) = -444.35924613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.8021798E-03 (-0.9331016E-05)
number of electron 325.9999807 magnetization
augmentation part 9.1552330 magnetization
Broyden mixing:
rms(total) = 0.84604E-02 rms(broyden)= 0.84350E-02
rms(prec ) = 0.93870E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1933
2.9404 2.1245 2.1245 1.7138 1.7138 1.2369 1.2369 1.0883 1.0883 0.7727
0.7727 0.3772 0.7450 0.7450 0.5047 0.5047 0.5961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.79288535
-Hartree energ DENC = -36433.19716186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38329828
PAW double counting = 34933.69345534 -34264.14051892
entropy T*S EENTRO = -0.02047268
eigenvalues EBANDS = -2565.76035525
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36699555 eV
energy without entropy = -444.34652287 energy(sigma->0) = -444.36017132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.4615341E-03 (-0.4978388E-05)
number of electron 325.9999807 magnetization
augmentation part 9.1536126 magnetization
Broyden mixing:
rms(total) = 0.49310E-02 rms(broyden)= 0.49244E-02
rms(prec ) = 0.54790E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3133
4.3989 2.5791 2.2002 2.2002 1.5390 1.5390 1.0565 1.0565 0.9729 0.9729
0.7716 0.7716 0.7993 0.7993 0.3772 0.5949 0.5048 0.5048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.79288535
-Hartree energ DENC = -36433.53750412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38846542
PAW double counting = 34939.25433533 -34269.70359232
entropy T*S EENTRO = -0.02067863
eigenvalues EBANDS = -2565.42324231
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36745708 eV
energy without entropy = -444.34677845 energy(sigma->0) = -444.36056421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.6461572E-03 (-0.1108366E-04)
number of electron 325.9999807 magnetization
augmentation part 9.1511219 magnetization
Broyden mixing:
rms(total) = 0.11351E-02 rms(broyden)= 0.99203E-03
rms(prec ) = 0.10960E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3294
5.2462 2.7592 2.0568 2.0568 1.3999 1.3999 1.1436 1.1436 1.1051 1.1051
0.7713 0.7713 0.7908 0.7908 0.3772 0.7366 0.5048 0.5048 0.5950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.79288535
-Hartree energ DENC = -36434.11276492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39437448
PAW double counting = 34943.14579855 -34273.59625652
entropy T*S EENTRO = -0.02102030
eigenvalues EBANDS = -2564.85299408
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36810324 eV
energy without entropy = -444.34708294 energy(sigma->0) = -444.36109647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.6544614E-04 (-0.4762445E-05)
number of electron 325.9999807 magnetization
augmentation part 9.1507418 magnetization
Broyden mixing:
rms(total) = 0.17060E-02 rms(broyden)= 0.16943E-02
rms(prec ) = 0.18517E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3152
5.6751 2.7006 2.3399 1.6178 1.6178 1.2890 1.2890 1.1555 1.0222 1.0222
0.7726 0.7726 0.3772 0.7621 0.7621 0.5048 0.5048 0.5950 0.7619 0.7619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.79288535
-Hartree energ DENC = -36434.15672212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39402016
PAW double counting = 34942.31262104 -34272.76309888
entropy T*S EENTRO = -0.02111178
eigenvalues EBANDS = -2564.80863665
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36816869 eV
energy without entropy = -444.34705691 energy(sigma->0) = -444.36113143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1848389E-04 (-0.3582916E-06)
number of electron 325.9999807 magnetization
augmentation part 9.1509865 magnetization
Broyden mixing:
rms(total) = 0.11745E-02 rms(broyden)= 0.11744E-02
rms(prec ) = 0.12924E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3717
6.1561 2.7634 2.4456 1.7968 1.7968 1.4304 1.4304 0.9577 0.9577 1.1459
1.0330 1.0330 0.7722 0.7722 0.3772 0.5048 0.5048 0.7713 0.7713 0.7908
0.5945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.79288535
-Hartree energ DENC = -36434.18667549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39452972
PAW double counting = 34942.51969406 -34272.97026024
entropy T*S EENTRO = -0.02108797
eigenvalues EBANDS = -2564.77914680
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36818717 eV
energy without entropy = -444.34709920 energy(sigma->0) = -444.36115785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.4101982E-04 (-0.9008041E-06)
number of electron 325.9999807 magnetization
augmentation part 9.1511275 magnetization
Broyden mixing:
rms(total) = 0.70897E-03 rms(broyden)= 0.70747E-03
rms(prec ) = 0.76978E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3891
6.5459 2.9222 2.5001 1.8967 1.8967 1.5226 1.5226 0.9244 0.9244 1.1753
1.0068 1.0068 0.7739 0.7739 0.3772 0.8490 0.8490 0.5048 0.5048 0.5952
0.7548 0.7327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.79288535
-Hartree energ DENC = -36434.22111996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39446444
PAW double counting = 34942.72982141 -34273.18044777
entropy T*S EENTRO = -0.02106441
eigenvalues EBANDS = -2564.74464144
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36822819 eV
energy without entropy = -444.34716377 energy(sigma->0) = -444.36120672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.2781116E-04 (-0.3700818E-06)
number of electron 325.9999807 magnetization
augmentation part 9.1513841 magnetization
Broyden mixing:
rms(total) = 0.45959E-03 rms(broyden)= 0.45630E-03
rms(prec ) = 0.48599E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4110
6.9055 2.9426 2.4183 2.4183 1.6324 1.6324 1.5439 1.1237 1.1237 0.8787
0.8787 1.1071 1.1071 0.7724 0.7724 0.8552 0.8552 0.3772 0.7516 0.7516
0.5048 0.5048 0.5947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.79288535
-Hartree energ DENC = -36434.22624094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39352799
PAW double counting = 34942.06234651 -34272.51256662
entropy T*S EENTRO = -0.02104041
eigenvalues EBANDS = -2564.73904208
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36825600 eV
energy without entropy = -444.34721559 energy(sigma->0) = -444.36124253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1321969E-04 (-0.1198930E-06)
number of electron 325.9999807 magnetization
augmentation part 9.1516238 magnetization
Broyden mixing:
rms(total) = 0.51082E-03 rms(broyden)= 0.50806E-03
rms(prec ) = 0.55355E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4286
7.1605 2.8454 2.5511 2.5511 1.7978 1.7978 1.2609 1.2609 1.3138 0.9464
0.9464 1.0736 1.0736 0.9386 0.9386 0.7738 0.7738 0.3772 0.5048 0.5048
0.5948 0.7749 0.7749 0.7500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.79288535
-Hartree energ DENC = -36434.23068651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39285145
PAW double counting = 34941.28853883 -34271.73840416
entropy T*S EENTRO = -0.02100834
eigenvalues EBANDS = -2564.73432004
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36826922 eV
energy without entropy = -444.34726088 energy(sigma->0) = -444.36126644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.8568793E-05 (-0.2921303E-06)
number of electron 325.9999807 magnetization
augmentation part 9.1516238 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21712.79288535
-Hartree energ DENC = -36434.23208370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39253518
PAW double counting = 34941.11267149 -34271.56241968
entropy T*S EENTRO = -0.02101102
eigenvalues EBANDS = -2564.73272962
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36827779 eV
energy without entropy = -444.34726677 energy(sigma->0) = -444.36127412
--------------------------------------------------------------------------------------------------------
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 -89.5461 2 -89.5956 3 -89.5475 4 -89.5602 5 -89.7004
6 -89.7170 7 -89.4192 8 -89.8935 9 -89.4303 10 -89.8856
11 -90.5227 12 -89.5208 13 -89.5622 14 -89.5219 15 -89.5995
16 -89.6713 17 -89.6728 18 -89.5371 19 -89.8843 20 -89.5330
21 -89.8927 22 -89.5446 23 -89.6021 24 -89.5451 25 -89.5557
26 -89.8554 27 -89.6779 28 -89.4023 29 -89.8957 30 -89.4078
31 -89.8869 32 -89.5236 33 -89.5602 34 -89.5252 35 -89.6081
36 -89.6414 37 -89.8312 38 -89.5684 39 -89.8837 40 -89.5681
41 -89.8940 42 -90.5303 43 -76.6018 44 -76.5676 45 -76.6905
46 -76.6953 47 -76.4851 48 -76.3553 49 -76.6942 50 -76.6903
51 -76.3218 52 -76.5290 53 -76.6884 54 -76.6927 55 -76.5107
56 -76.5453 57 -76.6943 58 -76.6886 59 -39.7810 60 -39.9948
61 -40.0301 62 -39.7100 63 -40.2266 64 -40.0263 65 -39.9996
66 -40.2246 67 -39.7076 68 -40.0013 69 -40.0255 70 -39.6742
71 -40.0286 72 -39.9958 73 -38.3950 74 -68.4305 75 -80.9177
76 -80.6484 77 -80.5921 78 -80.8524 79 -80.2169 80 -79.9302
E-fermi : -0.4965 XC(G=0): -5.5652 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2311 2.00000
2 -25.2110 2.00000
3 -24.6396 2.00000
4 -24.6195 2.00000
5 -24.5516 2.00000
6 -21.4313 2.00000
7 -21.3882 2.00000
8 -21.3320 2.00000
9 -21.0287 2.00000
10 -20.8989 2.00000
11 -20.8987 2.00000
12 -20.8942 2.00000
13 -20.8931 2.00000
14 -20.7737 2.00000
15 -20.7306 2.00000
16 -20.7153 2.00000
17 -20.6544 2.00000
18 -20.5971 2.00000
19 -20.5715 2.00000
20 -20.4572 2.00000
21 -20.3959 2.00000
22 -20.1828 2.00000
23 -16.3443 2.00000
24 -12.0759 2.00000
25 -11.4117 2.00000
26 -11.0882 2.00000
27 -11.0009 2.00000
28 -10.7107 2.00000
29 -10.6942 2.00000
30 -10.4524 2.00000
31 -10.3877 2.00000
32 -10.2162 2.00000
33 -10.1862 2.00000
34 -10.0599 2.00000
35 -10.0424 2.00000
36 -9.9515 2.00000
37 -9.9478 2.00000
38 -9.8219 2.00000
39 -9.7726 2.00000
40 -9.7601 2.00000
41 -9.4769 2.00000
42 -9.4407 2.00000
43 -9.3653 2.00000
44 -9.3447 2.00000
45 -9.2393 2.00000
46 -9.1475 2.00000
47 -9.0727 2.00000
48 -8.8750 2.00000
49 -8.8043 2.00000
50 -8.6564 2.00000
51 -8.5977 2.00000
52 -8.4606 2.00000
53 -8.4068 2.00000
54 -8.2295 2.00000
55 -8.1194 2.00000
56 -8.0136 2.00000
57 -7.8976 2.00000
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60 -7.5215 2.00000
61 -7.4459 2.00000
62 -7.4106 2.00000
63 -7.3432 2.00000
64 -7.3305 2.00000
65 -7.1110 2.00000
66 -7.0461 2.00000
67 -6.9880 2.00000
68 -6.8666 2.00000
69 -6.8536 2.00000
70 -6.8463 2.00000
71 -6.7670 2.00000
72 -6.6980 2.00000
73 -6.6324 2.00000
74 -6.5604 2.00000
75 -6.5516 2.00000
76 -6.4839 2.00000
77 -6.4128 2.00000
78 -6.3142 2.00000
79 -6.1367 2.00000
80 -6.0699 2.00000
81 -6.0061 2.00000
82 -5.9145 2.00000
83 -5.7706 2.00000
84 -5.7606 2.00000
85 -5.5916 2.00000
86 -5.5620 2.00000
87 -5.5027 2.00000
88 -5.4715 2.00000
89 -5.4208 2.00000
90 -5.4069 2.00000
91 -5.2897 2.00000
92 -5.2112 2.00000
93 -5.1792 2.00000
94 -5.1384 2.00000
95 -5.0529 2.00000
96 -4.8977 2.00000
97 -4.8853 2.00000
98 -4.7950 2.00000
99 -4.7819 2.00000
100 -4.7177 2.00000
101 -4.7173 2.00000
102 -4.6999 2.00000
103 -4.5818 2.00000
104 -4.5702 2.00000
105 -4.5392 2.00000
106 -4.4860 2.00000
107 -4.4395 2.00000
108 -4.4158 2.00000
109 -4.3947 2.00000
110 -4.3872 2.00000
111 -4.3536 2.00000
112 -4.3251 2.00000
113 -4.3155 2.00000
114 -4.2973 2.00000
115 -4.2370 2.00000
116 -4.1694 2.00000
117 -4.1404 2.00000
118 -4.1261 2.00000
119 -4.0768 2.00000
120 -3.9452 2.00000
121 -3.9126 2.00000
122 -3.8895 2.00000
123 -3.8125 2.00000
124 -3.8079 2.00000
125 -3.7489 2.00000
126 -3.5169 2.00000
127 -3.4588 2.00000
128 -3.4375 2.00000
129 -3.4298 2.00000
130 -3.3529 2.00000
131 -3.2789 2.00000
132 -3.2505 2.00000
133 -3.1986 2.00000
134 -3.1827 2.00000
135 -3.1702 2.00000
136 -2.9106 2.00000
137 -2.8745 2.00000
138 -2.6477 2.00000
139 -2.4328 2.00000
140 -2.3881 2.00000
141 -2.3635 2.00000
142 -2.2776 2.00000
143 -2.1800 2.00000
144 -2.1608 2.00000
145 -2.0528 2.00000
146 -2.0484 2.00000
147 -2.0336 2.00000
148 -2.0091 2.00000
149 -1.9659 2.00000
150 -1.9558 2.00000
151 -1.9320 2.00000
152 -1.8796 2.00000
153 -1.8267 2.00000
154 -1.7964 2.00000
155 -1.6765 2.00000
156 -1.6597 2.00000
157 -1.5216 2.00000
158 -1.4952 2.00000
159 -1.3772 2.00000
160 -1.1630 2.00003
161 -0.9622 2.00482
162 -0.7008 2.05443
163 -0.4209 0.40764
164 -0.3865 0.20726
165 0.5891 -0.00000
166 0.9157 -0.00000
167 0.9218 -0.00000
168 0.9827 -0.00000
169 0.9867 -0.00000
170 0.9921 -0.00000
171 1.1626 -0.00000
172 1.1916 -0.00000
173 1.2180 -0.00000
174 1.2773 -0.00000
175 1.3257 -0.00000
176 1.4925 -0.00000
177 1.5075 -0.00000
178 1.6558 -0.00000
179 1.8059 -0.00000
180 1.8532 -0.00000
181 1.9767 -0.00000
182 1.9791 -0.00000
183 2.3482 -0.00000
184 2.3545 -0.00000
185 2.4301 -0.00000
186 2.5058 -0.00000
187 2.5135 -0.00000
188 2.5498 -0.00000
189 2.6758 -0.00000
190 2.7224 -0.00000
191 2.7331 -0.00000
192 2.7641 -0.00000
193 2.8042 -0.00000
194 2.8125 -0.00000
195 2.8188 -0.00000
196 3.0934 -0.00000
197 3.1025 -0.00000
198 3.1726 -0.00000
199 3.2630 -0.00000
200 3.4397 -0.00000
201 3.4546 -0.00000
202 3.4589 -0.00000
203 3.4843 -0.00000
204 3.4891 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2237 2.00000
2 -25.2172 2.00000
3 -24.6392 2.00000
4 -24.6189 2.00000
5 -24.5509 2.00000
6 -21.2736 2.00000
7 -21.2721 2.00000
8 -21.2407 2.00000
9 -21.2392 2.00000
10 -21.1654 2.00000
11 -21.1527 2.00000
12 -21.0282 2.00000
13 -20.7169 2.00000
14 -20.6761 2.00000
15 -20.5914 2.00000
16 -20.5785 2.00000
17 -20.5763 2.00000
18 -20.5694 2.00000
19 -20.5381 2.00000
20 -20.5358 2.00000
21 -20.3554 2.00000
22 -20.3271 2.00000
23 -16.3438 2.00000
24 -11.5525 2.00000
25 -11.5402 2.00000
26 -10.9647 2.00000
27 -10.9158 2.00000
28 -10.7556 2.00000
29 -10.6588 2.00000
30 -10.5513 2.00000
31 -10.5342 2.00000
32 -10.5122 2.00000
33 -10.3791 2.00000
34 -10.3213 2.00000
35 -10.2492 2.00000
36 -10.0969 2.00000
37 -10.0332 2.00000
38 -10.0072 2.00000
39 -9.9745 2.00000
40 -9.5697 2.00000
41 -9.5438 2.00000
42 -9.4107 2.00000
43 -9.3447 2.00000
44 -9.2913 2.00000
45 -9.2183 2.00000
46 -9.1423 2.00000
47 -9.1086 2.00000
48 -9.1071 2.00000
49 -9.0611 2.00000
50 -8.5615 2.00000
51 -8.4314 2.00000
52 -8.3819 2.00000
53 -8.1727 2.00000
54 -8.1681 2.00000
55 -8.0969 2.00000
56 -8.0223 2.00000
57 -7.9657 2.00000
58 -7.7963 2.00000
59 -7.5934 2.00000
60 -7.3518 2.00000
61 -7.2942 2.00000
62 -7.2439 2.00000
63 -7.2360 2.00000
64 -7.1532 2.00000
65 -7.1243 2.00000
66 -7.0972 2.00000
67 -6.9964 2.00000
68 -6.9210 2.00000
69 -6.8552 2.00000
70 -6.8501 2.00000
71 -6.5885 2.00000
72 -6.4937 2.00000
73 -6.3957 2.00000
74 -6.3767 2.00000
75 -6.2512 2.00000
76 -6.1267 2.00000
77 -5.9576 2.00000
78 -5.8205 2.00000
79 -5.7904 2.00000
80 -5.7831 2.00000
81 -5.7294 2.00000
82 -5.7018 2.00000
83 -5.6280 2.00000
84 -5.6130 2.00000
85 -5.5773 2.00000
86 -5.4659 2.00000
87 -5.4121 2.00000
88 -5.3878 2.00000
89 -5.2188 2.00000
90 -5.1866 2.00000
91 -5.1706 2.00000
92 -5.1621 2.00000
93 -5.0930 2.00000
94 -5.0892 2.00000
95 -5.0809 2.00000
96 -4.9402 2.00000
97 -4.9359 2.00000
98 -4.9042 2.00000
99 -4.8672 2.00000
100 -4.8334 2.00000
101 -4.7681 2.00000
102 -4.7386 2.00000
103 -4.7037 2.00000
104 -4.6842 2.00000
105 -4.6433 2.00000
106 -4.6122 2.00000
107 -4.5667 2.00000
108 -4.5513 2.00000
109 -4.5016 2.00000
110 -4.4274 2.00000
111 -4.3628 2.00000
112 -4.3429 2.00000
113 -4.3041 2.00000
114 -4.3030 2.00000
115 -4.2854 2.00000
116 -4.2241 2.00000
117 -4.1879 2.00000
118 -4.1095 2.00000
119 -4.0595 2.00000
120 -4.0202 2.00000
121 -3.9605 2.00000
122 -3.9422 2.00000
123 -3.8272 2.00000
124 -3.7924 2.00000
125 -3.6999 2.00000
126 -3.6697 2.00000
127 -3.6313 2.00000
128 -3.6282 2.00000
129 -3.5508 2.00000
130 -3.5445 2.00000
131 -3.4141 2.00000
132 -3.3768 2.00000
133 -3.2002 2.00000
134 -3.1686 2.00000
135 -3.0836 2.00000
136 -3.0583 2.00000
137 -2.9839 2.00000
138 -2.9781 2.00000
139 -2.8222 2.00000
140 -2.8065 2.00000
141 -2.7980 2.00000
142 -2.7549 2.00000
143 -2.6596 2.00000
144 -2.6255 2.00000
145 -2.5932 2.00000
146 -2.4318 2.00000
147 -2.4299 2.00000
148 -2.3730 2.00000
149 -2.1451 2.00000
150 -2.0472 2.00000
151 -2.0432 2.00000
152 -1.9497 2.00000
153 -1.9302 2.00000
154 -1.8978 2.00000
155 -1.8860 2.00000
156 -1.7547 2.00000
157 -1.7476 2.00000
158 -1.6593 2.00000
159 -1.6388 2.00000
160 -1.5878 2.00000
161 -1.5624 2.00000
162 -1.4297 2.00000
163 -1.4177 2.00000
164 -0.4196 0.39908
165 0.6565 -0.00000
166 0.6593 -0.00000
167 1.1279 -0.00000
168 1.1311 -0.00000
169 1.8290 -0.00000
170 1.8357 -0.00000
171 1.8900 -0.00000
172 1.9006 -0.00000
173 1.9148 -0.00000
174 1.9267 -0.00000
175 2.0779 -0.00000
176 2.0800 -0.00000
177 2.2754 -0.00000
178 2.2831 -0.00000
179 2.4657 -0.00000
180 2.4805 -0.00000
181 2.5440 -0.00000
182 2.5496 -0.00000
183 2.6435 -0.00000
184 2.6577 -0.00000
185 2.6680 -0.00000
186 2.6823 -0.00000
187 2.6829 -0.00000
188 2.6919 -0.00000
189 2.8840 -0.00000
190 2.8878 -0.00000
191 2.9246 -0.00000
192 2.9302 -0.00000
193 3.1001 -0.00000
194 3.1163 -0.00000
195 3.6210 -0.00000
196 3.6244 -0.00000
197 3.6929 -0.00000
198 3.7052 -0.00000
199 3.7724 -0.00000
200 3.7728 -0.00000
201 3.7899 -0.00000
202 3.7973 -0.00000
203 3.9050 -0.00000
204 3.9102 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2306 2.00000
2 -25.2103 2.00000
3 -24.6393 2.00000
4 -24.6193 2.00000
5 -24.5514 2.00000
6 -21.4144 2.00000
7 -21.4060 2.00000
8 -21.3316 2.00000
9 -21.0279 2.00000
10 -20.8985 2.00000
11 -20.8984 2.00000
12 -20.8945 2.00000
13 -20.8933 2.00000
14 -20.7736 2.00000
15 -20.7348 2.00000
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18 -20.5971 2.00000
19 -20.5658 2.00000
20 -20.4354 2.00000
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22 -20.1839 2.00000
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25 -11.7975 2.00000
26 -11.1978 2.00000
27 -11.1724 2.00000
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105 -4.5700 2.00000
106 -4.5108 2.00000
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111 -4.3702 2.00000
112 -4.3430 2.00000
113 -4.2743 2.00000
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115 -4.2287 2.00000
116 -4.2091 2.00000
117 -4.1527 2.00000
118 -4.1308 2.00000
119 -4.0542 2.00000
120 -4.0283 2.00000
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122 -3.9531 2.00000
123 -3.7515 2.00000
124 -3.7040 2.00000
125 -3.3639 2.00000
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127 -3.3086 2.00000
128 -3.2931 2.00000
129 -3.1843 2.00000
130 -3.1670 2.00000
131 -3.1494 2.00000
132 -3.1450 2.00000
133 -3.1296 2.00000
134 -3.0906 2.00000
135 -2.8787 2.00000
136 -2.8656 2.00000
137 -2.6903 2.00000
138 -2.6666 2.00000
139 -2.6502 2.00000
140 -2.5520 2.00000
141 -2.4950 2.00000
142 -2.4352 2.00000
143 -2.4314 2.00000
144 -2.4092 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 27691.14827-33065.84620 27087.42524 50.03236 -53.10853 -157.20563
Hartree 32118.65075-26814.98989 31130.50442 44.73872 -48.94638 -97.08232
E(xc) -1327.89262 -1329.51180 -1327.35678 0.01867 0.05036 -0.21090
Local -64053.65994 55602.68053-62450.66786 -103.89695 101.57891 229.64762
n-local 898.11139 907.93891 907.84367 -1.23562 -0.32067 -0.26180
augment -27.39694 -17.29016 -24.85966 0.31085 0.34100 5.39616
Kinetic 4554.21143 4553.39795 4513.08169 9.83672 -0.25748 17.46389
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2710101 -19.0640158 -19.4726188 -0.1952513 -0.6627937 -2.2529857
in kB -1.7299583 -14.5221512 -14.8334075 -0.1487341 -0.5048879 -1.7162281
external PRESSURE = -10.3618390 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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-.411E+02 0.108E+03 -.307E+02 0.463E+02 -.109E+03 0.353E+02 -.526E+01 0.805E+00 -.466E+01 0.247E-04 0.396E-03 0.322E-04
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.530E+01 0.853E+00 0.470E+01 0.740E-04 0.278E-03 -.914E-04
0.417E+02 -.852E+02 -.289E+02 -.468E+02 0.862E+02 0.334E+02 0.509E+01 -.103E+01 -.450E+01 -.209E-04 -.512E-03 -.272E-04
0.410E+02 -.121E+03 -.136E+02 -.465E+02 0.126E+03 0.130E+02 0.560E+01 -.575E+01 0.661E+00 -.829E-04 -.497E-03 0.377E-04
-.415E+02 0.108E+03 -.312E+02 0.468E+02 -.109E+03 0.359E+02 -.528E+01 0.823E+00 -.471E+01 0.225E-04 0.273E-03 -.751E-05
-.412E+02 0.108E+03 0.306E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.819E+00 0.466E+01 0.388E-04 0.389E-03 0.127E-04
-.434E+02 -.116E+03 0.159E+02 0.495E+02 0.122E+03 -.156E+02 -.604E+01 -.548E+01 -.367E+00 0.997E-04 -.449E-03 0.382E-04
0.383E+02 -.822E+02 0.297E+02 -.435E+02 0.831E+02 -.341E+02 0.519E+01 -.960E+00 0.437E+01 -.482E-04 -.482E-03 -.847E-04
-.411E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.355E+02 -.527E+01 0.807E+00 -.467E+01 0.373E-04 0.392E-03 0.419E-04
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.109E+03 -.359E+02 -.529E+01 0.837E+00 0.471E+01 0.567E-04 0.277E-03 -.811E-04
0.345E+02 -.845E+02 -.328E+02 -.395E+02 0.854E+02 0.373E+02 0.503E+01 -.909E+00 -.442E+01 -.120E-03 -.510E-03 0.999E-05
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.844E+00 -.470E+01 0.346E-04 0.271E-03 0.117E-05
-.411E+02 0.108E+03 0.306E+02 0.464E+02 -.108E+03 -.352E+02 -.527E+01 0.809E+00 0.466E+01 0.193E-04 0.387E-03 0.246E-04
0.998E+01 -.134E+03 -.802E+01 -.105E+02 0.140E+03 0.839E+01 0.514E+00 -.607E+01 -.458E+00 -.524E-04 -.123E-02 0.930E-04
0.536E+01 -.490E+03 -.415E+01 -.521E+01 0.489E+03 0.394E+01 -.775E-01 0.163E+01 0.276E+00 0.760E-05 -.366E-02 0.253E-03
-.208E+03 -.744E+03 -.500E+02 0.249E+03 0.757E+03 0.435E+02 -.409E+02 -.129E+02 0.654E+01 -.148E-03 -.372E-02 0.595E-03
-.522E+02 -.772E+03 0.324E+03 0.614E+02 0.791E+03 -.368E+03 -.903E+01 -.192E+02 0.433E+02 -.108E-03 -.329E-02 -.291E-03
0.509E+02 -.776E+03 -.324E+03 -.608E+02 0.794E+03 0.367E+03 0.995E+01 -.180E+02 -.431E+02 0.244E-03 -.324E-02 0.290E-03
0.210E+03 -.742E+03 0.515E+02 -.251E+03 0.754E+03 -.457E+02 0.406E+02 -.125E+02 -.574E+01 0.773E-04 -.366E-02 -.835E-04
0.203E+03 -.699E+03 -.196E+03 -.216E+03 0.705E+03 0.208E+03 0.131E+02 -.594E+01 -.120E+02 -.576E-02 -.356E-03 0.628E-02
-.213E+03 -.683E+03 0.211E+03 0.227E+03 0.686E+03 -.223E+03 -.132E+02 -.316E+01 0.120E+02 0.549E-02 0.679E-03 -.517E-02
-----------------------------------------------------------------------------------------------
-.813E+02 0.171E+01 0.109E+01 -.853E-13 -.364E-11 -.199E-12 0.813E+02 -.172E+01 -.111E+01 0.482E-03 -.430E-01 0.191E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49666 7.76633 0.68760 0.001496 -0.002829 0.001556
6.49892 9.75119 4.81881 -0.002506 0.000347 0.005985
0.74788 7.76710 2.09414 0.002459 -0.000785 -0.004674
0.75118 9.69728 3.44748 -0.001965 0.003584 -0.000786
6.54156 13.69266 4.71100 0.003378 -0.065040 -0.045111
0.79196 13.60213 3.34411 -0.003667 -0.002000 0.003547
6.50732 11.59599 0.70658 0.000636 0.007575 -0.004558
6.46841 5.79524 4.78976 0.001966 0.002752 -0.001605
0.75874 11.60213 2.09244 0.002609 -0.003478 0.000868
0.72153 5.77949 3.40608 0.004840 -0.000406 -0.000743
2.68492 16.63955 5.63572 -0.233363 0.226181 0.325158
6.49510 7.78284 6.11415 0.002390 0.001469 0.006562
6.50669 9.70002 10.17546 -0.003320 0.002877 0.001240
0.74835 7.78434 7.51124 0.003862 0.000060 -0.000679
0.75773 9.75773 8.80036 0.000533 -0.003845 -0.008500
6.51248 13.58873 10.28719 -0.014271 -0.000116 -0.039453
0.75100 13.68691 8.91079 -0.047486 -0.408947 0.342194
6.51133 11.74808 6.10084 0.000532 -0.008980 -0.002726
6.46838 5.77656 10.21742 0.000647 0.000425 -0.003498
0.75668 11.75018 7.50935 -0.004581 -0.009325 0.010728
0.72089 5.79572 8.83320 0.002089 0.004715 -0.004660
2.66305 7.76512 0.68778 0.002987 -0.000469 0.002469
2.67005 9.74460 4.81532 -0.001687 0.002621 0.003057
4.58009 7.76323 2.09133 -0.002859 0.001444 -0.001098
4.58609 9.69361 3.44337 -0.001148 -0.000018 -0.002734
2.72336 13.64642 4.69425 -0.006734 -0.063931 -0.062010
4.63838 13.59824 3.32993 0.009359 -0.042700 -0.009988
2.67117 11.59374 0.71071 0.003367 0.009267 -0.004055
2.63847 5.79287 4.78946 0.000974 0.002443 -0.003665
4.59364 11.59656 2.08553 -0.002846 -0.002218 0.008074
4.55364 5.77509 3.40271 0.001762 0.002701 0.003178
2.66503 7.77944 6.11490 -0.000366 0.002947 0.004969
2.66976 9.69907 10.17705 0.001395 0.003762 0.006315
4.58029 7.78441 7.51301 0.003156 0.000090 -0.004278
4.58857 9.75471 8.80666 -0.003394 -0.001718 0.000509
2.66263 13.58678 10.29628 -0.019384 -0.010608 -0.039879
4.57580 13.64772 8.93338 -0.006811 -0.016042 0.061675
2.67580 11.73136 6.10853 0.001158 -0.009169 0.012355
2.63576 5.77574 10.21800 -0.001759 -0.002216 -0.001880
4.59469 11.73947 7.50568 -0.000985 0.004571 -0.001737
4.55198 5.79589 8.83438 0.003735 0.001914 -0.002572
4.62835 16.66920 8.02678 -0.084388 0.065784 -0.044892
2.76665 15.01564 5.62100 0.193980 0.113235 0.003538
0.85548 14.92999 2.30647 -0.002687 0.001999 0.016525
2.55360 4.49804 5.86986 0.001250 -0.001505 -0.003158
0.63707 4.47141 2.34152 -0.002650 -0.006341 -0.000318
2.76232 14.90688 0.49825 0.018506 0.008282 0.005639
0.84082 15.07946 8.06141 -0.039438 0.675068 -0.384820
2.55240 4.46801 0.44561 -0.000653 -0.004648 -0.002032
0.63832 4.50426 7.74859 -0.000084 -0.005749 0.002684
6.45583 15.08773 5.59881 -0.044224 0.063660 0.058823
4.70496 14.90697 2.27404 -0.011687 0.030382 0.039274
6.38541 4.50232 5.87237 -0.000954 -0.003973 -0.004123
4.47015 4.46608 2.33930 -0.002660 -0.002721 0.002094
6.60563 14.91905 0.48056 0.011809 0.007415 -0.000250
4.53247 15.04497 8.05011 -0.020105 0.062845 -0.049755
6.38607 4.46910 0.44555 -0.002030 -0.001981 -0.001876
4.46926 4.50527 7.74907 -0.000760 -0.006480 0.002022
0.09011 15.02072 1.65395 -0.004080 -0.005425 -0.003990
7.14623 4.41985 6.52472 0.002762 0.001878 -0.000662
1.39555 4.38300 1.68932 0.003781 0.004603 -0.001384
2.00077 15.02224 1.15103 -0.002663 -0.008337 -0.006905
0.13702 15.76090 7.99768 0.075901 -0.222433 0.098499
7.14345 4.38480 1.09995 0.003825 0.002557 -0.001700
1.39949 4.41978 7.09723 0.002082 0.002285 -0.000554
7.19847 15.72344 5.62534 0.042104 0.018566 -0.037265
3.92697 15.01309 1.63804 -0.010808 -0.003447 -0.010831
3.31356 4.41550 6.52283 0.005248 0.002891 -0.000074
5.22777 4.37994 1.68552 0.003781 0.004155 0.001950
5.83968 15.01937 1.13527 -0.002149 0.000330 -0.008049
3.31136 4.38082 1.09758 0.002252 0.002844 0.001141
5.23036 4.42217 7.09726 0.003790 0.001789 0.000323
3.51399 18.41949 6.94351 0.015728 -0.922077 -0.089157
3.60696 17.35703 6.86218 0.071161 0.326893 0.063384
6.18984 17.02129 7.81488 0.065175 0.003618 -0.000125
2.98768 17.23217 4.19024 0.204085 -0.032152 -0.165214
4.30652 17.24762 9.48087 0.003928 0.004391 -0.000998
1.11817 16.97956 5.82440 -0.249543 0.029913 0.009629
3.23580 20.08564 7.23262 -0.271064 0.034726 0.243551
4.41958 20.16945 6.15910 0.325279 0.130252 -0.280496
-----------------------------------------------------------------------------------
total drift: -0.014555 -0.059697 -0.013506
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3682777886 eV
energy without entropy= -444.3472667695 energy(sigma->0) = -444.36127412
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.926 0.057 1.707
2 0.723 0.924 0.061 1.709
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.705 0.926 0.164 1.795
6 0.709 0.928 0.150 1.787
7 0.725 0.940 0.059 1.725
8 0.706 0.915 0.148 1.770
9 0.725 0.939 0.059 1.724
10 0.706 0.917 0.148 1.772
11 0.628 0.957 0.487 2.072
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.717
14 0.725 0.926 0.057 1.708
15 0.723 0.924 0.061 1.708
16 0.709 0.929 0.151 1.789
17 0.704 0.933 0.174 1.811
18 0.725 0.920 0.056 1.700
19 0.706 0.917 0.148 1.772
20 0.725 0.920 0.055 1.700
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.925 0.061 1.709
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.717
26 0.704 0.919 0.165 1.788
27 0.709 0.929 0.152 1.790
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.769
30 0.725 0.941 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.929 0.151 1.790
37 0.704 0.917 0.165 1.786
38 0.724 0.922 0.056 1.702
39 0.706 0.918 0.148 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.627 0.952 0.483 2.062
43 1.236 2.975 0.005 4.216
44 1.247 2.934 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.241 2.955 0.010 4.205
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.943 0.010 4.197
52 1.247 2.937 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.247 2.933 0.009 4.190
56 1.235 2.977 0.005 4.217
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 0.147 0.006 0.000 0.153
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.137 0.004 0.000 0.141
74 0.958 2.247 0.007 3.212
75 1.472 3.755 0.005 5.231
76 1.474 3.752 0.006 5.232
77 1.474 3.750 0.006 5.230
78 1.471 3.758 0.005 5.234
79 1.504 3.559 0.005 5.067
80 1.506 3.547 0.004 5.057
--------------------------------------------------
tot 61.80 110.42 5.02 177.24
total amount of memory used by VASP MPI-rank0 810223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9208. 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): 819.009
User time (sec): 817.145
System time (sec): 1.864
Elapsed time (sec): 819.060
Maximum memory used (kb): 1580576.
Average memory used (kb): N/A
Minor page faults: 178786
Major page faults: 0
Voluntary context switches: 9023