iterations/neb0_image07_iter41_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 17:25:26
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.37 3 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 4 2.35 25 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.33 2 2.35 3 2.36 23 2.36
5 0.857 0.541 0.437- 51 1.66 6 2.36 27 2.36 18 2.39
6 0.105 0.538 0.309- 44 1.68 26 2.35 5 2.36 9 2.37
7 0.850 0.459 0.066- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.845 0.230 0.442- 53 1.69 31 2.36 10 2.36 12 2.39
9 0.100 0.459 0.194- 4 2.33 28 2.36 7 2.36 6 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.340 0.662 0.517- 76 1.62 78 1.66 43 1.68 74 1.76 80 1.86
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.850 0.537 0.949- 55 1.68 17 2.35 37 2.35 7 2.36
17 0.102 0.543 0.826- 48 1.67 36 2.34 16 2.35 20 2.41
18 0.851 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.467 0.692- 18 2.37 38 2.38 15 2.39 17 2.41
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.37 3 2.38 39 2.38
23 0.349 0.386 0.445- 4 2.36 25 2.36 32 2.36 38 2.39
24 0.599 0.308 0.193- 25 2.36 22 2.37 1 2.37 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.36 24 2.36 23 2.36
26 0.357 0.541 0.431- 43 1.67 27 2.33 6 2.35 38 2.38
27 0.607 0.539 0.309- 52 1.68 26 2.33 5 2.36 30 2.36
28 0.352 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.36
29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.40
30 0.602 0.459 0.195- 25 2.34 7 2.36 28 2.36 27 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.349 0.308 0.565- 23 2.36 14 2.37 34 2.37 29 2.40
33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.813- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.349 0.537 0.951- 47 1.68 17 2.34 28 2.34 37 2.35
37 0.598 0.540 0.825- 56 1.65 36 2.35 16 2.35 40 2.39
38 0.350 0.466 0.562- 40 2.37 26 2.38 20 2.38 23 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.465 0.691- 38 2.37 18 2.38 35 2.38 37 2.39
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.598 0.659 0.745- 77 1.60 75 1.60 56 1.62 74 1.73
43 0.373 0.596 0.514- 26 1.67 11 1.68
44 0.112 0.590 0.210- 59 1.01 6 1.68
45 0.335 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.365 0.589 0.047- 62 1.01 36 1.68
48 0.139 0.603 0.773- 63 0.97 17 1.67
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.862 0.592 0.533- 66 0.97 5 1.66
52 0.614 0.591 0.213- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.68
56 0.599 0.595 0.746- 42 1.62 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.105- 47 1.01
63 0.063 0.621 0.714- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.941 0.622 0.520- 51 0.97
67 0.514 0.594 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.434 0.753 0.658- 79 0.98
74 0.448 0.688 0.647- 42 1.73 11 1.76
75 0.792 0.679 0.717- 42 1.60
76 0.294 0.679 0.377- 11 1.62
77 0.549 0.680 0.879- 42 1.60
78 0.137 0.668 0.569- 11 1.66
79 0.433 0.792 0.662- 73 0.98
80 0.564 0.689 0.493- 11 1.86
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.849051260 0.307539270 0.063104270
0.849806820 0.385177140 0.444580850
0.099057650 0.307334180 0.192657580
0.099164300 0.383473060 0.317636660
0.856815800 0.541265080 0.436847690
0.105096210 0.538328490 0.308588070
0.850205280 0.458714780 0.065913700
0.845342840 0.229636680 0.442022690
0.100446320 0.458849590 0.193586480
0.095205960 0.228896620 0.313959120
0.340184460 0.662076130 0.517019420
0.849399100 0.307921490 0.565042620
0.849591010 0.384080800 0.939086090
0.099388690 0.308889660 0.693899940
0.100116270 0.387406780 0.812793350
0.849696760 0.537280910 0.948948280
0.101511650 0.542600500 0.825588130
0.851007860 0.463926140 0.562350060
0.845357870 0.228908090 0.942525080
0.100083340 0.466598410 0.692432910
0.095553900 0.229920930 0.815108300
0.349044610 0.307583410 0.063085250
0.349090810 0.386109530 0.444518240
0.599037070 0.307605480 0.192555660
0.599785570 0.383656200 0.318211250
0.357369800 0.541139520 0.431254730
0.607266890 0.538933100 0.308934230
0.351507100 0.458540920 0.067752470
0.345305950 0.229537220 0.441783970
0.601985640 0.459378220 0.194896110
0.595395360 0.229215480 0.314043410
0.348962530 0.308185010 0.564626270
0.350124160 0.384305810 0.939727970
0.599007060 0.308275270 0.693489820
0.599550450 0.386254180 0.812678150
0.349010420 0.536600250 0.951395770
0.597964160 0.539519680 0.824988070
0.350172210 0.465755650 0.562151800
0.345579710 0.228875730 0.942630320
0.600312190 0.464547750 0.691477660
0.595384350 0.229575110 0.814850620
0.598124980 0.659062330 0.745333020
0.372803230 0.596409670 0.514284750
0.111512870 0.589565580 0.210387470
0.334527110 0.178136730 0.540704330
0.084180570 0.177168420 0.216021890
0.364524220 0.588747790 0.046687570
0.138983180 0.603497700 0.773015300
0.334306650 0.177324550 0.040995370
0.084471770 0.179256570 0.714207120
0.862207170 0.592270720 0.533348820
0.614396180 0.591003980 0.212769810
0.834251890 0.178284360 0.541007070
0.584512330 0.177563760 0.215913670
0.861234130 0.589701550 0.044305700
0.598540610 0.595032850 0.745902110
0.834439320 0.177350140 0.040852340
0.584395520 0.178695400 0.714547150
0.011826900 0.593373160 0.150089930
0.933425720 0.175123170 0.601294400
0.183121650 0.173717620 0.155787390
0.263861100 0.593848200 0.105429320
0.063300760 0.621191710 0.714029690
0.933346860 0.173837210 0.101093170
0.183948310 0.175628300 0.654307030
0.941279350 0.621842180 0.520082380
0.513726800 0.594126710 0.152915860
0.433649170 0.174725360 0.600932360
0.683450380 0.174070420 0.155701730
0.761954000 0.594304910 0.104692270
0.433248190 0.173921370 0.101233330
0.683708720 0.175319950 0.654410250
0.434453570 0.752914510 0.658481330
0.447901680 0.688369480 0.647091770
0.792270540 0.679083290 0.717390030
0.294130920 0.678988390 0.376864200
0.548533800 0.680239850 0.879491490
0.137068030 0.667834740 0.569185960
0.432960780 0.791520000 0.661945360
0.563524330 0.688963420 0.492775490
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)
0.84905126 0.30753927 0.06310427
0.84980682 0.38517714 0.44458085
0.09905765 0.30733418 0.19265758
0.09916430 0.38347306 0.31763666
0.85681580 0.54126508 0.43684769
0.10509621 0.53832849 0.30858807
0.85020528 0.45871478 0.06591370
0.84534284 0.22963668 0.44202269
0.10044632 0.45884959 0.19358648
0.09520596 0.22889662 0.31395912
0.34018446 0.66207613 0.51701942
0.84939910 0.30792149 0.56504262
0.84959101 0.38408080 0.93908609
0.09938869 0.30888966 0.69389994
0.10011627 0.38740678 0.81279335
0.84969676 0.53728091 0.94894828
0.10151165 0.54260050 0.82558813
0.85100786 0.46392614 0.56235006
0.84535787 0.22890809 0.94252508
0.10008334 0.46659841 0.69243291
0.09555390 0.22992093 0.81510830
0.34904461 0.30758341 0.06308525
0.34909081 0.38610953 0.44451824
0.59903707 0.30760548 0.19255566
0.59978557 0.38365620 0.31821125
0.35736980 0.54113952 0.43125473
0.60726689 0.53893310 0.30893423
0.35150710 0.45854092 0.06775247
0.34530595 0.22953722 0.44178397
0.60198564 0.45937822 0.19489611
0.59539536 0.22921548 0.31404341
0.34896253 0.30818501 0.56462627
0.35012416 0.38430581 0.93972797
0.59900706 0.30827527 0.69348982
0.59955045 0.38625418 0.81267815
0.34901042 0.53660025 0.95139577
0.59796416 0.53951968 0.82498807
0.35017221 0.46575565 0.56215180
0.34557971 0.22887573 0.94263032
0.60031219 0.46454775 0.69147766
0.59538435 0.22957511 0.81485062
0.59812498 0.65906233 0.74533302
0.37280323 0.59640967 0.51428475
0.11151287 0.58956558 0.21038747
0.33452711 0.17813673 0.54070433
0.08418057 0.17716842 0.21602189
0.36452422 0.58874779 0.04668757
0.13898318 0.60349770 0.77301530
0.33430665 0.17732455 0.04099537
0.08447177 0.17925657 0.71420712
0.86220717 0.59227072 0.53334882
0.61439618 0.59100398 0.21276981
0.83425189 0.17828436 0.54100707
0.58451233 0.17756376 0.21591367
0.86123413 0.58970155 0.04430570
0.59854061 0.59503285 0.74590211
0.83443932 0.17735014 0.04085234
0.58439552 0.17869540 0.71454715
0.01182690 0.59337316 0.15008993
0.93342572 0.17512317 0.60129440
0.18312165 0.17371762 0.15578739
0.26386110 0.59384820 0.10542932
0.06330076 0.62119171 0.71402969
0.93334686 0.17383721 0.10109317
0.18394831 0.17562830 0.65430703
0.94127935 0.62184218 0.52008238
0.51372680 0.59412671 0.15291586
0.43364917 0.17472536 0.60093236
0.68345038 0.17407042 0.15570173
0.76195400 0.59430491 0.10469227
0.43324819 0.17392137 0.10123333
0.68370872 0.17531995 0.65441025
0.43445357 0.75291451 0.65848133
0.44790168 0.68836948 0.64709177
0.79227054 0.67908329 0.71739003
0.29413092 0.67898839 0.37686420
0.54853380 0.68023985 0.87949149
0.13706803 0.66783474 0.56918596
0.43296078 0.79152000 0.66194536
0.56352433 0.68896342 0.49277549
position of ions in cartesian coordinates (Angst):
6.50636471 7.78880106 0.68387738
6.51215464 9.75507328 4.81803826
0.75908868 7.78360691 2.08788029
0.75990595 9.71191541 3.44231107
6.56586516 13.70818767 4.73423200
0.80536277 13.63381500 3.34424915
6.51520808 11.61750226 0.71432390
6.47794672 5.81582449 4.79031482
0.76973019 11.62091649 2.09794702
0.72957279 5.79708158 3.40245661
2.60686754 16.76787248 5.60307388
6.50903024 7.79848124 6.12351378
6.51050087 9.72730716 10.17712012
0.76162547 7.82300131 7.51997406
0.76720099 9.81154159 8.80845286
6.51131124 13.60728378 10.28399924
0.77789393 13.74200878 8.94711322
6.52135833 11.74948621 6.09433381
6.47806189 5.79737207 10.21438935
0.76694864 11.81716465 7.50407548
0.73223909 5.82302346 8.83354058
2.67476375 7.78991896 0.68367126
2.67511779 9.77868718 4.81735974
4.59048097 7.79047791 2.08677575
4.59621680 9.71655365 3.44853805
2.73856051 13.70500771 4.67361964
4.65354690 13.64912748 3.34800057
2.69363406 11.61309905 0.73425113
2.64611403 5.81330554 4.78772775
4.61307616 11.63430468 2.11213982
4.56257418 5.80515709 3.40337009
2.67413476 7.80515520 6.11900169
2.68303645 9.73300581 10.18407634
4.59025100 7.80744114 7.51552949
4.59441505 9.78235061 8.80720441
2.67450175 13.59004525 10.31052332
4.58225915 13.66398332 8.94061021
2.68340466 11.79582074 6.09218522
2.64821188 5.79655251 10.21552986
4.60025234 11.76522923 7.49372319
4.56248981 5.81426515 8.83074803
4.58349153 16.69154438 8.07736772
2.85682843 15.10479058 5.57343755
0.85453427 14.93145579 2.28002371
2.56351470 4.51152645 5.85975341
0.64508413 4.48700284 2.34108539
2.79338555 14.91074428 0.50596533
1.06504201 15.28430345 8.37736779
2.56182529 4.49095702 0.44427748
0.64731562 4.53988774 7.74004825
6.60717976 14.99996671 5.78003983
4.70817937 14.96788500 2.30584175
6.39295566 4.51526536 5.86303428
4.47917644 4.49701530 2.33991258
6.59972326 14.93489940 0.48015239
4.58667655 15.06992097 8.08353510
6.39439195 4.49160512 0.44272743
4.47828131 4.52567544 7.74373325
0.09063072 15.02788732 1.62656359
7.15293463 4.43520443 6.51638375
1.40327952 4.39960719 1.68830845
2.02199400 15.03991828 1.14256495
0.48508005 15.73242549 7.73812540
7.15233032 4.40263595 1.09557297
1.40961429 4.44799745 7.09089540
7.21311779 15.74889942 5.63626797
3.93673984 15.04697188 1.65718893
3.32309695 4.42512941 6.51246023
5.23734861 4.40854227 1.68738013
5.83892970 15.05148501 1.13457735
3.32002420 4.40476740 1.09709192
5.23932829 4.44018812 7.09201403
3.32926115 19.06846346 7.13613338
3.43231536 17.43378312 7.01270176
6.07124838 17.19859922 7.77454228
2.25395465 17.19619576 4.08417532
4.20346936 17.22789049 9.53127794
1.05036602 16.91371619 6.16841624
3.31782175 20.04619382 7.17367397
4.31834329 17.44882537 5.34033611
--------------------------------------------------------------------------------------------------------
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 810227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9212. 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 2362
Maximum index for augmentation-charges 4210 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2099602E+04 (-0.1160089E+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 = 23540.29713582
-Hartree energ DENC = -37720.59725482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.96239291
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01508131
eigenvalues EBANDS = -530.16306018
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2099.60164793 eV
energy without entropy = 2099.58656661 energy(sigma->0) = 2099.59662082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2237482E+04 (-0.2144725E+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 = 23540.29713582
-Hartree energ DENC = -37720.59725482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.96239291
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01278406
eigenvalues EBANDS = -2767.64270376
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.88029290 eV
energy without entropy = -137.89307696 energy(sigma->0) = -137.88455425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3261023E+03 (-0.3209064E+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 = 23540.29713582
-Hartree energ DENC = -37720.59725482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.96239291
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02996518
eigenvalues EBANDS = -3093.70228004
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.98261842 eV
energy without entropy = -463.95265324 energy(sigma->0) = -463.97263003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1292590E+02 (-0.1287871E+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 = 23540.29713582
-Hartree energ DENC = -37720.59725482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.96239291
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02962010
eigenvalues EBANDS = -3106.62852467
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.90851797 eV
energy without entropy = -476.87889787 energy(sigma->0) = -476.89864460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4797668E+00 (-0.4795273E+00)
number of electron 325.9999667 magnetization
augmentation part 12.2211195 magnetization
Broyden mixing:
rms(total) = 0.42694E+01 rms(broyden)= 0.42660E+01
rms(prec ) = 0.44669E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23540.29713582
-Hartree energ DENC = -37720.59725482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.96239291
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02964719
eigenvalues EBANDS = -3107.10826437
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.38828476 eV
energy without entropy = -477.35863757 energy(sigma->0) = -477.37840237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.2864416E+02 (-0.1487510E+02)
number of electron 325.9999685 magnetization
augmentation part 9.3292510 magnetization
Broyden mixing:
rms(total) = 0.27185E+01 rms(broyden)= 0.27163E+01
rms(prec ) = 0.27814E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8880
0.8880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23540.29713582
-Hartree energ DENC = -38129.03746675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.40621887
PAW double counting = 19845.54323921 -19176.62140020
entropy T*S EENTRO = -0.00454526
eigenvalues EBANDS = -2690.20918041
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.74412451 eV
energy without entropy = -448.73957925 energy(sigma->0) = -448.74260942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.2946726E+01 (-0.2917957E+01)
number of electron 325.9999692 magnetization
augmentation part 8.8541421 magnetization
Broyden mixing:
rms(total) = 0.12729E+01 rms(broyden)= 0.12725E+01
rms(prec ) = 0.13004E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0826
1.0826 1.0826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23540.29713582
-Hartree energ DENC = -38169.31301006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.98638202
PAW double counting = 26581.23273259 -25912.13136744
entropy T*S EENTRO = -0.01806485
eigenvalues EBANDS = -2650.73308052
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79739823 eV
energy without entropy = -445.77933338 energy(sigma->0) = -445.79137661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.2348519E+00 (-0.6783499E+00)
number of electron 325.9999700 magnetization
augmentation part 9.3850438 magnetization
Broyden mixing:
rms(total) = 0.77875E+00 rms(broyden)= 0.77617E+00
rms(prec ) = 0.85359E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1516
1.7595 0.8476 0.8476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23540.29713582
-Hartree energ DENC = -38175.62158228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.70785519
PAW double counting = 30620.22832530 -29950.36066553
entropy T*S EENTRO = -0.05601944
eigenvalues EBANDS = -2646.63946962
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56254636 eV
energy without entropy = -445.50652692 energy(sigma->0) = -445.54387321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2504
total energy-change (2. order) :-0.1345350E+01 (-0.2537752E+01)
number of electron 325.9999684 magnetization
augmentation part 9.0452775 magnetization
Broyden mixing:
rms(total) = 0.65593E+00 rms(broyden)= 0.65209E+00
rms(prec ) = 0.71557E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0861
2.0964 0.8681 0.8681 0.5118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23540.29713582
-Hartree energ DENC = -38213.95968324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.57354561
PAW double counting = 33204.11610788 -32534.82412094
entropy T*S EENTRO = 0.01808729
eigenvalues EBANDS = -2613.01084314
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.90789650 eV
energy without entropy = -446.92598379 energy(sigma->0) = -446.91392560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.8178744E+00 (-0.1162674E+00)
number of electron 325.9999685 magnetization
augmentation part 8.9961484 magnetization
Broyden mixing:
rms(total) = 0.55015E+00 rms(broyden)= 0.54988E+00
rms(prec ) = 0.61135E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1105
2.2240 1.0219 1.0219 0.6423 0.6423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23540.29713582
-Hartree energ DENC = -38227.28106815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.76975432
PAW double counting = 34256.88908152 -33587.56676016
entropy T*S EENTRO = 0.00333173
eigenvalues EBANDS = -2600.08337139
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.09002211 eV
energy without entropy = -446.09335384 energy(sigma->0) = -446.09113269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) : 0.7387370E+00 (-0.1067228E+00)
number of electron 325.9999686 magnetization
augmentation part 9.0872457 magnetization
Broyden mixing:
rms(total) = 0.29126E+00 rms(broyden)= 0.29105E+00
rms(prec ) = 0.33288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0860
2.3556 1.1294 1.1294 0.7135 0.7135 0.4748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23540.29713582
-Hartree energ DENC = -38229.10220363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.83831702
PAW double counting = 34344.41300805 -33674.79457164
entropy T*S EENTRO = -0.01543258
eigenvalues EBANDS = -2597.86941238
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35128513 eV
energy without entropy = -445.33585255 energy(sigma->0) = -445.34614093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1101259E+00 (-0.3120079E+00)
number of electron 325.9999701 magnetization
augmentation part 9.3934436 magnetization
Broyden mixing:
rms(total) = 0.61185E+00 rms(broyden)= 0.60709E+00
rms(prec ) = 0.68955E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0395
2.5203 1.0724 1.0390 1.0390 0.6147 0.6147 0.3761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23540.29713582
-Hartree energ DENC = -38232.75804333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96615176
PAW double counting = 34365.28675410 -33695.55075061
entropy T*S EENTRO = -0.05556684
eigenvalues EBANDS = -2594.52896611
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46141100 eV
energy without entropy = -445.40584416 energy(sigma->0) = -445.44288872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) : 0.6480839E-01 (-0.4072868E+00)
number of electron 325.9999684 magnetization
augmentation part 9.0810996 magnetization
Broyden mixing:
rms(total) = 0.30511E+00 rms(broyden)= 0.29751E+00
rms(prec ) = 0.34485E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9538
2.5349 1.1436 1.0083 1.0083 0.6361 0.6361 0.4689 0.1942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23540.29713582
-Hartree energ DENC = -38237.27915881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54958271
PAW double counting = 34628.19938112 -33958.59272662
entropy T*S EENTRO = -0.00088701
eigenvalues EBANDS = -2590.45180403
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.39660261 eV
energy without entropy = -445.39571560 energy(sigma->0) = -445.39630694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.7963946E-03 (-0.1218770E-01)
number of electron 325.9999685 magnetization
augmentation part 9.0666765 magnetization
Broyden mixing:
rms(total) = 0.29042E+00 rms(broyden)= 0.29023E+00
rms(prec ) = 0.33400E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0232
2.5415 1.8327 0.9959 0.9959 0.7137 0.7137 0.5568 0.5568 0.3022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23540.29713582
-Hartree energ DENC = -38237.81767414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56827950
PAW double counting = 34628.60508274 -33958.99461676
entropy T*S EENTRO = -0.00960558
eigenvalues EBANDS = -2589.92787479
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.39739900 eV
energy without entropy = -445.38779342 energy(sigma->0) = -445.39419714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) : 0.6793861E-01 (-0.9890266E-03)
number of electron 325.9999688 magnetization
augmentation part 9.1136511 magnetization
Broyden mixing:
rms(total) = 0.17318E+00 rms(broyden)= 0.17297E+00
rms(prec ) = 0.19907E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0717
2.4220 2.4220 0.9946 0.9946 0.9338 0.7518 0.7518 0.5791 0.5791 0.2887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23540.29713582
-Hartree energ DENC = -38237.88547271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53572476
PAW double counting = 34503.32774034 -33833.63370238
entropy T*S EENTRO = -0.02660156
eigenvalues EBANDS = -2589.82615888
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.32946039 eV
energy without entropy = -445.30285883 energy(sigma->0) = -445.32059320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2542194E-01 (-0.1326755E-01)
number of electron 325.9999689 magnetization
augmentation part 9.1602134 magnetization
Broyden mixing:
rms(total) = 0.63029E-01 rms(broyden)= 0.62087E-01
rms(prec ) = 0.71598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1031
2.7639 2.2590 1.1330 1.1330 1.0213 1.0213 0.6756 0.6756 0.5804 0.5804
0.2910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23540.29713582
-Hartree energ DENC = -38238.00109681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50387840
PAW double counting = 34438.46912033 -33768.74013855
entropy T*S EENTRO = -0.01898231
eigenvalues EBANDS = -2589.69582954
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30403845 eV
energy without entropy = -445.28505614 energy(sigma->0) = -445.29771101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.7496576E-02 (-0.9919084E-03)
number of electron 325.9999689 magnetization
augmentation part 9.1621903 magnetization
Broyden mixing:
rms(total) = 0.53056E-01 rms(broyden)= 0.53004E-01
rms(prec ) = 0.62323E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1563
2.8935 2.5159 1.8108 0.5816 0.5816 0.9167 0.9167 0.9663 0.8746 0.7640
0.7640 0.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23540.29713582
-Hartree energ DENC = -38239.38928564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58942506
PAW double counting = 34466.10857654 -33796.39914840
entropy T*S EENTRO = -0.02029765
eigenvalues EBANDS = -2588.37981496
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31153502 eV
energy without entropy = -445.29123737 energy(sigma->0) = -445.30476914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.1570465E-03 (-0.2940747E-03)
number of electron 325.9999690 magnetization
augmentation part 9.1777894 magnetization
Broyden mixing:
rms(total) = 0.14616E-01 rms(broyden)= 0.13586E-01
rms(prec ) = 0.14956E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1584
2.7097 2.7097 1.8825 1.0405 1.0405 1.0243 1.0243 0.5811 0.5811 0.7121
0.7121 0.7510 0.2906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23540.29713582
-Hartree energ DENC = -38239.69939614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58734692
PAW double counting = 34459.72450715 -33790.01536565
entropy T*S EENTRO = -0.03013259
eigenvalues EBANDS = -2588.05734769
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31137798 eV
energy without entropy = -445.28124538 energy(sigma->0) = -445.30133378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1636738E-02 (-0.9272284E-04)
number of electron 325.9999690 magnetization
augmentation part 9.1768852 magnetization
Broyden mixing:
rms(total) = 0.13314E-01 rms(broyden)= 0.13309E-01
rms(prec ) = 0.14974E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1048
2.7881 2.7881 1.8888 1.0521 1.0521 1.0091 1.0091 0.5807 0.5807 0.7634
0.7064 0.7064 0.2906 0.2517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23540.29713582
-Hartree energ DENC = -38239.81485733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58447433
PAW double counting = 34461.21368742 -33791.50860663
entropy T*S EENTRO = -0.02837989
eigenvalues EBANDS = -2587.93834265
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31301472 eV
energy without entropy = -445.28463483 energy(sigma->0) = -445.30355475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1026931E-02 (-0.4333839E-04)
number of electron 325.9999690 magnetization
augmentation part 9.1782577 magnetization
Broyden mixing:
rms(total) = 0.79612E-02 rms(broyden)= 0.79440E-02
rms(prec ) = 0.90475E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1612
3.1804 2.4526 1.6133 1.6133 1.2303 0.9197 0.9197 0.5809 0.5809 0.7205
0.7205 0.9089 0.9089 0.7776 0.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23540.29713582
-Hartree energ DENC = -38240.18003352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.60235831
PAW double counting = 34468.69872004 -33799.00000017
entropy T*S EENTRO = -0.02942266
eigenvalues EBANDS = -2587.58467367
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31404165 eV
energy without entropy = -445.28461899 energy(sigma->0) = -445.30423409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1214262E-02 (-0.4960396E-04)
number of electron 325.9999690 magnetization
augmentation part 9.1750950 magnetization
Broyden mixing:
rms(total) = 0.98692E-02 rms(broyden)= 0.98613E-02
rms(prec ) = 0.11421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2402
4.0672 2.5554 2.2816 1.0970 1.0970 1.2435 1.2435 1.0261 1.0261 0.5808
0.5808 0.7033 0.7033 0.2905 0.7155 0.6322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23540.29713582
-Hartree energ DENC = -38240.57066701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62244238
PAW double counting = 34484.41029598 -33814.71882443
entropy T*S EENTRO = -0.02803016
eigenvalues EBANDS = -2587.20948269
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31525591 eV
energy without entropy = -445.28722575 energy(sigma->0) = -445.30591252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1611665E-02 (-0.5053539E-04)
number of electron 325.9999691 magnetization
augmentation part 9.1804818 magnetization
Broyden mixing:
rms(total) = 0.10189E-01 rms(broyden)= 0.10040E-01
rms(prec ) = 0.11522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2169
3.8090 2.6022 2.6022 1.1905 1.1905 1.2960 1.0526 1.0526 0.5807 0.5807
0.8647 0.8647 0.7154 0.7154 0.2905 0.7028 0.5763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23540.29713582
-Hartree energ DENC = -38241.08394009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64195107
PAW double counting = 34501.96765701 -33832.28716363
entropy T*S EENTRO = -0.03239852
eigenvalues EBANDS = -2586.70198345
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31686757 eV
energy without entropy = -445.28446906 energy(sigma->0) = -445.30606807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1573967E-03 (-0.1692752E-04)
number of electron 325.9999691 magnetization
augmentation part 9.1797800 magnetization
Broyden mixing:
rms(total) = 0.79141E-02 rms(broyden)= 0.79131E-02
rms(prec ) = 0.90862E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1583
3.8022 2.6475 2.6154 1.1897 1.1897 1.1986 1.0474 1.0474 0.5807 0.5807
0.8710 0.8710 0.7149 0.7149 0.7156 0.2905 0.5731 0.1981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23540.29713582
-Hartree energ DENC = -38241.09386396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64315294
PAW double counting = 34503.60404393 -33833.92573592
entropy T*S EENTRO = -0.03188287
eigenvalues EBANDS = -2586.69174913
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31702497 eV
energy without entropy = -445.28514211 energy(sigma->0) = -445.30639735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.5493077E-04 (-0.1083603E-05)
number of electron 325.9999691 magnetization
augmentation part 9.1791214 magnetization
Broyden mixing:
rms(total) = 0.64107E-02 rms(broyden)= 0.64095E-02
rms(prec ) = 0.73552E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3122
4.7994 3.0111 2.4989 1.7780 1.7780 1.1346 1.1346 0.5807 0.5807 0.9904
0.9904 0.9483 0.8702 0.8702 0.7207 0.7207 0.2905 0.6836 0.5517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23540.29713582
-Hartree energ DENC = -38241.07191699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64257679
PAW double counting = 34503.56637126 -33833.88874493
entropy T*S EENTRO = -0.03153741
eigenvalues EBANDS = -2586.71283866
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31707990 eV
energy without entropy = -445.28554249 energy(sigma->0) = -445.30656743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.4273921E-03 (-0.1439477E-04)
number of electron 325.9999691 magnetization
augmentation part 9.1785581 magnetization
Broyden mixing:
rms(total) = 0.35035E-02 rms(broyden)= 0.34866E-02
rms(prec ) = 0.38900E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2853
5.0981 2.9974 2.5135 1.6333 1.4660 1.4660 1.0247 1.0247 0.5807 0.5807
0.9199 0.9199 0.9470 0.9470 0.2905 0.7211 0.7211 0.6239 0.6150 0.6150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23540.29713582
-Hartree energ DENC = -38240.96281391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63904632
PAW double counting = 34501.11544958 -33831.43813656
entropy T*S EENTRO = -0.03080913
eigenvalues EBANDS = -2586.81925362
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31750729 eV
energy without entropy = -445.28669816 energy(sigma->0) = -445.30723758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.9050634E-04 (-0.2796095E-05)
number of electron 325.9999691 magnetization
augmentation part 9.1789591 magnetization
Broyden mixing:
rms(total) = 0.48137E-02 rms(broyden)= 0.48119E-02
rms(prec ) = 0.55603E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2983
5.3168 3.0632 2.3052 2.3052 1.2970 1.2970 1.0268 1.0268 1.0335 1.0335
0.5807 0.5807 0.9220 0.9220 0.8913 0.7124 0.7124 0.2905 0.6930 0.6930
0.5615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23540.29713582
-Hartree energ DENC = -38240.97577053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63909484
PAW double counting = 34501.03591590 -33831.35788635
entropy T*S EENTRO = -0.03125542
eigenvalues EBANDS = -2586.80670626
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31759780 eV
energy without entropy = -445.28634238 energy(sigma->0) = -445.30717933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.3720593E-04 (-0.3214785E-05)
number of electron 325.9999691 magnetization
augmentation part 9.1787433 magnetization
Broyden mixing:
rms(total) = 0.39469E-02 rms(broyden)= 0.39464E-02
rms(prec ) = 0.46009E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3018
5.6414 2.9612 2.3641 1.8754 1.8754 1.1807 1.1807 1.0302 1.0302 1.0519
1.0519 0.5807 0.5807 0.2905 0.8827 0.8827 0.7161 0.7161 0.8222 0.6668
0.6668 0.5902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23540.29713582
-Hartree energ DENC = -38240.94611143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63807606
PAW double counting = 34500.06957847 -33830.39009062
entropy T*S EENTRO = -0.03107307
eigenvalues EBANDS = -2586.83702444
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31763501 eV
energy without entropy = -445.28656194 energy(sigma->0) = -445.30727732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.3974391E-04 (-0.5033405E-06)
number of electron 325.9999691 magnetization
augmentation part 9.1787719 magnetization
Broyden mixing:
rms(total) = 0.36245E-02 rms(broyden)= 0.36243E-02
rms(prec ) = 0.42231E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3492
6.0482 2.7098 2.7098 2.6128 1.8384 1.2754 1.2754 1.0498 1.0498 0.5807
0.5807 1.0240 1.0240 0.2905 0.9339 0.9339 0.8641 0.8641 0.7143 0.7143
0.6867 0.6867 0.5643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23540.29713582
-Hartree energ DENC = -38240.89054988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63673124
PAW double counting = 34498.64556303 -33828.96545241
entropy T*S EENTRO = -0.03100865
eigenvalues EBANDS = -2586.89196811
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31767475 eV
energy without entropy = -445.28666610 energy(sigma->0) = -445.30733853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.3366202E-04 (-0.6898238E-06)
number of electron 325.9999691 magnetization
augmentation part 9.1784696 magnetization
Broyden mixing:
rms(total) = 0.22806E-02 rms(broyden)= 0.22763E-02
rms(prec ) = 0.26537E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4007
6.3121 3.2243 3.2243 2.5962 1.8378 1.2600 1.2600 1.0349 1.0349 1.1343
1.1343 0.5807 0.5807 0.2905 0.9309 0.9309 0.9906 0.9906 0.7146 0.7146
0.8973 0.6868 0.6868 0.5688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23540.29713582
-Hartree energ DENC = -38240.80912480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63481988
PAW double counting = 34496.86142502 -33827.18008510
entropy T*S EENTRO = -0.03067916
eigenvalues EBANDS = -2586.97307428
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31770841 eV
energy without entropy = -445.28702925 energy(sigma->0) = -445.30748202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.2151744E-04 (-0.6121425E-06)
number of electron 325.9999690 magnetization
augmentation part 9.1777595 magnetization
Broyden mixing:
rms(total) = 0.42736E-03 rms(broyden)= 0.33285E-03
rms(prec ) = 0.36044E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4478
6.7273 3.6629 3.6629 2.3101 2.3101 1.3139 1.3139 1.0231 1.0231 1.1983
1.1983 1.0867 1.0867 0.5807 0.5807 0.2905 0.8657 0.8657 0.7141 0.7141
0.8594 0.8594 0.6892 0.6892 0.5691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23540.29713582
-Hartree energ DENC = -38240.72490135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63321942
PAW double counting = 34495.70496404 -33826.02301843
entropy T*S EENTRO = -0.03010578
eigenvalues EBANDS = -2587.05689786
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31772993 eV
energy without entropy = -445.28762415 energy(sigma->0) = -445.30769467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1024058E-04 (-0.3473565E-06)
number of electron 325.9999690 magnetization
augmentation part 9.1776038 magnetization
Broyden mixing:
rms(total) = 0.67463E-03 rms(broyden)= 0.66799E-03
rms(prec ) = 0.75467E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4220
6.8594 3.6829 3.6829 2.4059 2.0601 1.3239 1.3239 1.0264 1.0264 1.2938
1.2938 1.0261 1.0261 0.5807 0.5807 0.2905 0.8490 0.8490 0.7147 0.7147
0.8219 0.8070 0.8070 0.6776 0.6776 0.5692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23540.29713582
-Hartree energ DENC = -38240.69105491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63320076
PAW double counting = 34495.87287164 -33826.19089463
entropy T*S EENTRO = -0.03001138
eigenvalues EBANDS = -2587.09086168
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31774017 eV
energy without entropy = -445.28772879 energy(sigma->0) = -445.30773638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5556867E-06 (-0.1084593E-06)
number of electron 325.9999690 magnetization
augmentation part 9.1776038 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23540.29713582
-Hartree energ DENC = -38240.69151784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63346630
PAW double counting = 34496.09674141 -33826.41482088
entropy T*S EENTRO = -0.03007581
eigenvalues EBANDS = -2587.09054393
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31774073 eV
energy without entropy = -445.28766492 energy(sigma->0) = -445.30771546
--------------------------------------------------------------------------------------------------------
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 -89.7147 2 -89.7356 3 -89.7097 4 -89.7019 5 -89.8656
6 -89.8448 7 -89.5624 8 -90.0552 9 -89.5673 10 -90.0485
11 -90.6929 12 -89.6788 13 -89.7190 14 -89.6965 15 -89.7926
16 -89.8063 17 -89.8201 18 -89.6890 19 -90.0440 20 -89.7357
21 -90.0573 22 -89.7076 23 -89.7643 24 -89.7139 25 -89.7088
26 -89.8966 27 -89.8183 28 -89.5327 29 -90.0637 30 -89.5593
31 -90.0477 32 -89.6914 33 -89.7161 34 -89.6875 35 -89.7686
36 -89.7570 37 -89.9669 38 -89.7267 39 -90.0426 40 -89.7285
41 -90.0533 42 -90.6736 43 -76.2035 44 -76.5989 45 -76.8435
46 -76.8409 47 -76.5554 48 -76.3186 49 -76.8409 50 -76.8456
51 -76.4386 52 -76.6014 53 -76.8322 54 -76.8394 55 -76.6096
56 -76.7072 57 -76.8423 58 -76.8348 59 -39.8062 60 -40.1445
61 -40.1763 62 -39.7780 63 -40.1818 64 -40.1765 65 -40.1504
66 -40.3439 67 -39.7712 68 -40.1544 69 -40.1754 70 -39.8007
71 -40.1764 72 -40.1412 73 -38.0302 74 -69.4271 75 -80.8244
76 -80.1546 77 -80.6917 78 -80.5212 79 -78.1359 80 -80.5250
E-fermi : -0.7514 XC(G=0): -5.5362 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1907 2.00000
2 -24.8541 2.00000
3 -24.6730 2.00000
4 -24.2646 2.00000
5 -23.8857 2.00000
6 -22.4115 2.00000
7 -21.5769 2.00000
8 -21.5337 2.00000
9 -21.4062 2.00000
10 -21.0480 2.00000
11 -21.0460 2.00000
12 -21.0439 2.00000
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14 -20.8286 2.00000
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16 -20.7968 2.00000
17 -20.7222 2.00000
18 -20.6084 2.00000
19 -20.5471 2.00000
20 -20.5412 2.00000
21 -20.2658 2.00000
22 -20.1040 2.00000
23 -15.7053 2.00000
24 -12.2185 2.00000
25 -11.5463 2.00000
26 -11.2262 2.00000
27 -11.1425 2.00000
28 -10.8446 2.00000
29 -10.7857 2.00000
30 -10.5931 2.00000
31 -10.5000 2.00000
32 -10.2781 2.00000
33 -10.2692 2.00000
34 -10.1723 2.00000
35 -10.1545 2.00000
36 -10.0820 2.00000
37 -10.0321 2.00000
38 -9.9403 2.00000
39 -9.9046 2.00000
40 -9.8907 2.00000
41 -9.6007 2.00000
42 -9.5187 2.00000
43 -9.4918 2.00000
44 -9.4723 2.00000
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47 -9.1545 2.00000
48 -9.0229 2.00000
49 -8.9443 2.00000
50 -8.7395 2.00000
51 -8.6959 2.00000
52 -8.5854 2.00000
53 -8.5312 2.00000
54 -8.3661 2.00000
55 -8.2431 2.00000
56 -7.9783 2.00000
57 -7.9551 2.00000
58 -7.8272 2.00000
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60 -7.6457 2.00000
61 -7.5539 2.00000
62 -7.5055 2.00000
63 -7.4742 2.00000
64 -7.3514 2.00000
65 -7.1873 2.00000
66 -7.0699 2.00000
67 -6.9816 2.00000
68 -6.8907 2.00000
69 -6.8366 2.00000
70 -6.8087 2.00000
71 -6.7546 2.00000
72 -6.7405 2.00000
73 -6.7020 2.00000
74 -6.6015 2.00000
75 -6.5434 2.00000
76 -6.4732 2.00000
77 -6.3519 2.00000
78 -6.2362 2.00000
79 -6.2029 2.00000
80 -6.1313 2.00000
81 -6.0763 2.00000
82 -5.8549 2.00000
83 -5.7512 2.00000
84 -5.7010 2.00000
85 -5.6544 2.00000
86 -5.6014 2.00000
87 -5.5754 2.00000
88 -5.5241 2.00000
89 -5.4642 2.00000
90 -5.4309 2.00000
91 -5.4078 2.00000
92 -5.2347 2.00000
93 -5.1703 2.00000
94 -5.1407 2.00000
95 -5.0323 2.00000
96 -4.9864 2.00000
97 -4.9445 2.00000
98 -4.8856 2.00000
99 -4.8669 2.00000
100 -4.8627 2.00000
101 -4.7376 2.00000
102 -4.7034 2.00000
103 -4.6660 2.00000
104 -4.6049 2.00000
105 -4.5785 2.00000
106 -4.5622 2.00000
107 -4.5304 2.00000
108 -4.4943 2.00000
109 -4.4884 2.00000
110 -4.4446 2.00000
111 -4.3941 2.00000
112 -4.3230 2.00000
113 -4.3157 2.00000
114 -4.3044 2.00000
115 -4.2444 2.00000
116 -4.2158 2.00000
117 -4.1372 2.00000
118 -4.0534 2.00000
119 -4.0226 2.00000
120 -3.9732 2.00000
121 -3.9567 2.00000
122 -3.9526 2.00000
123 -3.8929 2.00000
124 -3.7873 2.00000
125 -3.7717 2.00000
126 -3.6323 2.00000
127 -3.5794 2.00000
128 -3.5613 2.00000
129 -3.5541 2.00000
130 -3.4544 2.00000
131 -3.3994 2.00000
132 -3.3629 2.00000
133 -3.3397 2.00000
134 -3.2936 2.00000
135 -3.2771 2.00000
136 -3.0531 2.00000
137 -3.0098 2.00000
138 -2.5307 2.00000
139 -2.5155 2.00000
140 -2.4906 2.00000
141 -2.3590 2.00000
142 -2.3321 2.00000
143 -2.3279 2.00000
144 -2.3056 2.00000
145 -2.2030 2.00000
146 -2.1951 2.00000
147 -2.1863 2.00000
148 -2.1590 2.00000
149 -2.1087 2.00000
150 -2.0985 2.00000
151 -2.0786 2.00000
152 -2.0342 2.00000
153 -1.9337 2.00000
154 -1.9233 2.00000
155 -1.8267 2.00000
156 -1.8102 2.00000
157 -1.6775 2.00000
158 -1.6170 2.00000
159 -1.5183 2.00000
160 -1.3193 2.00045
161 -1.0884 2.03842
162 -0.8560 1.76511
163 -0.6961 0.55177
164 -0.5372 -0.06200
165 0.4405 -0.00000
166 0.7651 -0.00000
167 0.7723 -0.00000
168 0.8321 -0.00000
169 0.8470 -0.00000
170 0.8501 -0.00000
171 1.0157 -0.00000
172 1.0366 -0.00000
173 1.0841 -0.00000
174 1.1238 -0.00000
175 1.1780 -0.00000
176 1.3337 -0.00000
177 1.3570 -0.00000
178 1.5020 -0.00000
179 1.6676 -0.00000
180 1.7114 -0.00000
181 1.8307 -0.00000
182 1.8372 -0.00000
183 2.2010 -0.00000
184 2.2059 -0.00000
185 2.2774 -0.00000
186 2.3689 -0.00000
187 2.3804 -0.00000
188 2.4021 -0.00000
189 2.5214 -0.00000
190 2.5734 -0.00000
191 2.6008 -0.00000
192 2.6206 -0.00000
193 2.6488 -0.00000
194 2.6963 -0.00000
195 2.7040 -0.00000
196 2.9392 -0.00000
197 2.9527 -0.00000
198 2.9978 -0.00000
199 3.1056 -0.00000
200 3.2380 -0.00000
201 3.3034 -0.00000
202 3.3212 -0.00000
203 3.3379 -0.00000
204 3.3557 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1889 2.00000
2 -24.8544 2.00000
3 -24.6737 2.00000
4 -24.2629 2.00000
5 -23.8853 2.00000
6 -22.4105 2.00000
7 -21.4205 2.00000
8 -21.4178 2.00000
9 -21.3872 2.00000
10 -21.3849 2.00000
11 -21.2422 2.00000
12 -21.2241 2.00000
13 -20.7934 2.00000
14 -20.7288 2.00000
15 -20.7266 2.00000
16 -20.7255 2.00000
17 -20.6891 2.00000
18 -20.6851 2.00000
19 -20.5441 2.00000
20 -20.4262 2.00000
21 -20.4131 2.00000
22 -20.1057 2.00000
23 -15.7044 2.00000
24 -11.6947 2.00000
25 -11.6795 2.00000
26 -11.0832 2.00000
27 -11.0479 2.00000
28 -10.8563 2.00000
29 -10.7988 2.00000
30 -10.6888 2.00000
31 -10.6663 2.00000
32 -10.6274 2.00000
33 -10.4929 2.00000
34 -10.4131 2.00000
35 -10.3741 2.00000
36 -10.2220 2.00000
37 -10.1572 2.00000
38 -10.1384 2.00000
39 -10.1058 2.00000
40 -9.6617 2.00000
41 -9.5690 2.00000
42 -9.5455 2.00000
43 -9.4402 2.00000
44 -9.4170 2.00000
45 -9.2971 2.00000
46 -9.2580 2.00000
47 -9.2542 2.00000
48 -9.2011 2.00000
49 -9.0742 2.00000
50 -8.6605 2.00000
51 -8.5371 2.00000
52 -8.5156 2.00000
53 -8.3065 2.00000
54 -8.2933 2.00000
55 -8.2313 2.00000
56 -8.1547 2.00000
57 -7.9623 2.00000
58 -7.8095 2.00000
59 -7.6463 2.00000
60 -7.4204 2.00000
61 -7.4046 2.00000
62 -7.3846 2.00000
63 -7.3084 2.00000
64 -7.2638 2.00000
65 -7.1936 2.00000
66 -7.1241 2.00000
67 -7.0096 2.00000
68 -6.7730 2.00000
69 -6.7259 2.00000
70 -6.7072 2.00000
71 -6.5251 2.00000
72 -6.4955 2.00000
73 -6.3887 2.00000
74 -6.3452 2.00000
75 -6.2246 2.00000
76 -6.1309 2.00000
77 -5.9531 2.00000
78 -5.9044 2.00000
79 -5.8377 2.00000
80 -5.8021 2.00000
81 -5.7786 2.00000
82 -5.7565 2.00000
83 -5.7049 2.00000
84 -5.6440 2.00000
85 -5.5994 2.00000
86 -5.5070 2.00000
87 -5.3775 2.00000
88 -5.3501 2.00000
89 -5.3254 2.00000
90 -5.3000 2.00000
91 -5.2465 2.00000
92 -5.2352 2.00000
93 -5.2287 2.00000
94 -5.1680 2.00000
95 -5.1209 2.00000
96 -5.0689 2.00000
97 -5.0478 2.00000
98 -5.0415 2.00000
99 -4.9286 2.00000
100 -4.8527 2.00000
101 -4.8421 2.00000
102 -4.8060 2.00000
103 -4.7768 2.00000
104 -4.7729 2.00000
105 -4.7379 2.00000
106 -4.6333 2.00000
107 -4.6221 2.00000
108 -4.5643 2.00000
109 -4.4811 2.00000
110 -4.4420 2.00000
111 -4.4264 2.00000
112 -4.3918 2.00000
113 -4.3658 2.00000
114 -4.3334 2.00000
115 -4.2701 2.00000
116 -4.2419 2.00000
117 -4.1826 2.00000
118 -4.1399 2.00000
119 -4.1095 2.00000
120 -4.0667 2.00000
121 -4.0149 2.00000
122 -3.9403 2.00000
123 -3.8857 2.00000
124 -3.8126 2.00000
125 -3.7815 2.00000
126 -3.7604 2.00000
127 -3.7417 2.00000
128 -3.7094 2.00000
129 -3.6648 2.00000
130 -3.6570 2.00000
131 -3.5340 2.00000
132 -3.4885 2.00000
133 -3.2994 2.00000
134 -3.2485 2.00000
135 -3.2168 2.00000
136 -3.1982 2.00000
137 -3.1294 2.00000
138 -3.1061 2.00000
139 -2.9599 2.00000
140 -2.9423 2.00000
141 -2.9281 2.00000
142 -2.8817 2.00000
143 -2.7705 2.00000
144 -2.7613 2.00000
145 -2.5513 2.00000
146 -2.5053 2.00000
147 -2.4108 2.00000
148 -2.3318 2.00000
149 -2.3261 2.00000
150 -2.1955 2.00000
151 -2.1911 2.00000
152 -2.0783 2.00000
153 -2.0694 2.00000
154 -2.0200 2.00000
155 -2.0069 2.00000
156 -1.9065 2.00000
157 -1.8982 2.00000
158 -1.7933 2.00000
159 -1.7856 2.00000
160 -1.7125 2.00000
161 -1.6974 2.00000
162 -1.5579 2.00000
163 -1.5567 2.00000
164 -0.6991 0.57424
165 0.5142 -0.00000
166 0.5176 -0.00000
167 0.9892 -0.00000
168 0.9909 -0.00000
169 1.6192 -0.00000
170 1.6893 -0.00000
171 1.7469 -0.00000
172 1.7593 -0.00000
173 1.7735 -0.00000
174 1.7981 -0.00000
175 1.9217 -0.00000
176 1.9429 -0.00000
177 2.1219 -0.00000
178 2.1418 -0.00000
179 2.3044 -0.00000
180 2.3272 -0.00000
181 2.3849 -0.00000
182 2.4061 -0.00000
183 2.4953 -0.00000
184 2.5109 -0.00000
185 2.5136 -0.00000
186 2.5320 -0.00000
187 2.5406 -0.00000
188 2.5609 -0.00000
189 2.7353 -0.00000
190 2.7424 -0.00000
191 2.7782 -0.00000
192 2.7873 -0.00000
193 2.9558 -0.00000
194 2.9837 -0.00000
195 3.4549 -0.00000
196 3.4789 -0.00000
197 3.5424 -0.00000
198 3.5504 -0.00000
199 3.6201 -0.00000
200 3.6392 -0.00000
201 3.6517 -0.00000
202 3.6598 -0.00000
203 3.7574 -0.00000
204 3.8099 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1902 2.00000
2 -24.8537 2.00000
3 -24.6726 2.00000
4 -24.2642 2.00000
5 -23.8852 2.00000
6 -22.4110 2.00000
7 -21.5596 2.00000
8 -21.5518 2.00000
9 -21.4058 2.00000
10 -21.0475 2.00000
11 -21.0456 2.00000
12 -21.0442 2.00000
13 -21.0397 2.00000
14 -20.8286 2.00000
15 -20.8124 2.00000
16 -20.7989 2.00000
17 -20.7209 2.00000
18 -20.5863 2.00000
19 -20.5674 2.00000
20 -20.5398 2.00000
21 -20.2645 2.00000
22 -20.1051 2.00000
23 -15.7053 2.00000
24 -11.9737 2.00000
25 -11.9342 2.00000
26 -11.3397 2.00000
27 -11.2951 2.00000
28 -10.7332 2.00000
29 -10.6316 2.00000
30 -10.3351 2.00000
31 -10.2196 2.00000
32 -10.1970 2.00000
33 -10.1878 2.00000
34 -10.1306 2.00000
35 -10.0378 2.00000
36 -10.0322 2.00000
37 -10.0109 2.00000
38 -9.9881 2.00000
39 -9.9408 2.00000
40 -9.9154 2.00000
41 -9.9005 2.00000
42 -9.6186 2.00000
43 -9.5421 2.00000
44 -9.5132 2.00000
45 -9.4940 2.00000
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49 -9.0393 2.00000
50 -8.7489 2.00000
51 -8.6440 2.00000
52 -8.6353 2.00000
53 -8.6066 2.00000
54 -8.3306 2.00000
55 -8.1404 2.00000
56 -8.1270 2.00000
57 -8.1131 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 29680.97950-35388.38021 29247.63190 113.92828 38.97626 88.85002
Hartree 34073.24056-29026.27578 33193.72695 41.92477 44.29181 67.73645
E(xc) -1327.96360 -1329.30632 -1327.15200 0.31801 -0.03005 0.01718
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n-local 896.30200 904.25344 909.33820 -0.83821 -0.50739 1.37082
augment -23.44543 -19.93053 -24.52328 -0.43583 0.16407 1.00528
Kinetic 4563.46118 4548.90565 4500.43305 -2.63816 4.83196 -0.10372
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8939427 -22.5707155 -18.5416158 -1.6156154 -1.4348789 -1.5925859
in kB -2.9662388 -17.1934049 -14.1242092 -1.2307066 -1.0930293 -1.2131638
external PRESSURE = -11.4279510 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.261E+02 0.628E+03 -.500E+02 -.499E+02 -.649E+03 0.566E+02 0.238E+02 0.210E+02 -.656E+01 0.334E-04 -.162E-02 -.269E-03
-.716E+01 -.425E+03 0.800E+01 0.305E+02 0.446E+03 -.144E+02 -.233E+02 -.205E+02 0.644E+01 -.496E-05 0.385E-02 -.104E-03
-.492E+01 -.385E+03 -.109E+03 0.342E+02 0.397E+03 0.125E+03 -.294E+02 -.133E+02 -.153E+02 0.139E-02 0.565E-02 -.222E-02
0.263E+02 0.628E+03 0.506E+02 -.502E+02 -.648E+03 -.571E+02 0.239E+02 0.210E+02 0.646E+01 0.282E-04 -.153E-02 0.393E-03
0.258E+02 0.621E+03 -.501E+02 -.495E+02 -.642E+03 0.560E+02 0.237E+02 0.203E+02 -.584E+01 0.696E-04 -.995E-03 -.165E-03
0.208E+02 -.287E+03 0.269E+02 -.448E+02 0.283E+03 -.971E+00 0.239E+02 0.364E+01 -.259E+02 -.737E-03 0.533E-02 0.123E-02
-.517E+02 -.445E+03 -.138E+02 0.737E+02 0.467E+03 0.201E+02 -.220E+02 -.221E+02 -.637E+01 -.332E-03 0.401E-02 0.387E-03
0.258E+02 0.626E+03 0.501E+02 -.494E+02 -.647E+03 -.564E+02 0.236E+02 0.211E+02 0.634E+01 0.333E-04 -.108E-02 0.208E-04
0.262E+02 0.627E+03 -.498E+02 -.500E+02 -.648E+03 0.563E+02 0.238E+02 0.209E+02 -.650E+01 0.288E-04 -.163E-02 -.279E-03
-.421E+02 -.449E+03 0.917E+01 0.646E+02 0.470E+03 -.160E+02 -.225E+02 -.207E+02 0.682E+01 -.251E-03 0.360E-02 0.105E-03
-.148E+02 -.199E+03 -.214E+02 0.148E+02 0.193E+03 0.433E+01 0.181E-01 0.616E+01 0.170E+02 -.166E-02 0.811E-02 -.261E-02
0.261E+02 0.628E+03 0.507E+02 -.499E+02 -.648E+03 -.572E+02 0.238E+02 0.209E+02 0.646E+01 0.145E-04 -.153E-02 0.404E-03
0.261E+02 0.623E+03 -.504E+02 -.498E+02 -.644E+03 0.564E+02 0.237E+02 0.207E+02 -.599E+01 0.540E-04 -.100E-02 -.171E-03
0.406E+02 -.846E+02 0.318E+02 -.457E+02 0.855E+02 -.363E+02 0.510E+01 -.901E+00 0.450E+01 -.197E-04 0.551E-03 -.187E-04
-.412E+02 0.109E+03 -.310E+02 0.465E+02 -.110E+03 0.357E+02 -.527E+01 0.790E+00 -.467E+01 0.258E-04 -.158E-03 0.808E-05
-.417E+02 0.110E+03 0.313E+02 0.470E+02 -.111E+03 -.360E+02 -.530E+01 0.849E+00 0.471E+01 0.598E-04 -.265E-03 -.506E-04
0.425E+02 -.855E+02 -.283E+02 -.477E+02 0.866E+02 0.328E+02 0.520E+01 -.113E+01 -.442E+01 -.631E-04 0.592E-03 0.819E-04
0.467E+02 -.991E+02 0.244E+02 -.516E+02 0.103E+03 -.300E+02 0.480E+01 -.409E+01 0.547E+01 0.230E-03 0.828E-03 -.274E-03
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.529E+01 0.859E+00 -.470E+01 0.534E-04 -.260E-03 0.757E-04
-.413E+02 0.109E+03 0.303E+02 0.465E+02 -.110E+03 -.349E+02 -.528E+01 0.871E+00 0.464E+01 0.370E-04 -.157E-03 -.454E-04
-.330E+02 -.123E+03 0.295E+02 0.382E+02 0.130E+03 -.306E+02 -.503E+01 -.650E+01 0.100E+01 0.266E-04 0.872E-03 0.202E-03
0.370E+02 -.808E+02 0.308E+02 -.422E+02 0.816E+02 -.352E+02 0.514E+01 -.782E+00 0.444E+01 -.765E-04 0.611E-03 -.143E-04
-.412E+02 0.110E+03 -.310E+02 0.465E+02 -.111E+03 0.356E+02 -.527E+01 0.837E+00 -.468E+01 0.225E-04 -.163E-03 0.320E-05
-.416E+02 0.110E+03 0.312E+02 0.469E+02 -.111E+03 -.359E+02 -.530E+01 0.856E+00 0.470E+01 0.578E-04 -.267E-03 -.519E-04
0.350E+02 -.855E+02 -.329E+02 -.401E+02 0.865E+02 0.374E+02 0.508E+01 -.104E+01 -.449E+01 -.834E-04 0.572E-03 0.435E-04
-.416E+02 0.110E+03 -.312E+02 0.469E+02 -.111E+03 0.359E+02 -.530E+01 0.839E+00 -.471E+01 0.511E-04 -.261E-03 0.715E-04
-.412E+02 0.109E+03 0.305E+02 0.464E+02 -.110E+03 -.351E+02 -.526E+01 0.827E+00 0.466E+01 0.418E-04 -.156E-03 -.547E-04
0.662E+01 -.546E+02 -.765E+01 -.654E+01 0.481E+02 0.747E+01 -.635E-01 0.695E+01 0.248E+00 0.204E-03 -.186E-02 -.291E-03
0.603E+02 -.557E+03 -.107E+03 -.678E+02 0.570E+03 0.111E+03 0.718E+01 -.136E+02 -.360E+01 0.172E-02 0.488E-03 -.173E-02
-.222E+03 -.795E+03 -.706E+02 0.265E+03 0.812E+03 0.616E+02 -.433E+02 -.170E+02 0.894E+01 -.531E-02 0.201E-02 -.281E-02
0.885E+02 -.803E+03 0.355E+03 -.982E+02 0.816E+03 -.398E+03 0.971E+01 -.128E+02 0.431E+02 0.348E-02 0.222E-02 0.537E-02
0.431E+02 -.800E+03 -.331E+03 -.549E+02 0.817E+03 0.374E+03 0.118E+02 -.175E+02 -.434E+02 -.197E-02 0.191E-02 -.697E-02
0.205E+03 -.742E+03 -.130E+02 -.239E+03 0.750E+03 0.262E+02 0.341E+02 -.834E+01 -.133E+02 0.546E-02 0.335E-02 0.215E-02
0.224E+02 -.828E+03 -.394E+02 -.229E+02 0.875E+03 0.413E+02 0.415E+00 -.476E+02 -.190E+01 0.478E-03 -.729E-02 -.957E-03
-.235E+03 -.797E+03 0.260E+03 0.260E+03 0.808E+03 -.270E+03 -.245E+02 -.113E+02 0.946E+01 -.614E-02 0.114E-02 0.121E-01
-----------------------------------------------------------------------------------------------
-.630E+02 0.522E+02 0.356E+02 0.000E+00 -.455E-12 0.171E-12 0.631E+02 -.522E+02 -.355E+02 -.141E-02 0.637E-01 0.603E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50636 7.78880 0.68388 0.010810 -0.008891 -0.036055
6.51215 9.75507 4.81804 -0.009118 0.005210 0.026702
0.75909 7.78361 2.08788 0.008150 0.000106 0.044366
0.75991 9.71192 3.44231 0.017604 0.002899 0.011352
6.56587 13.70819 4.73423 0.056846 0.015151 0.137779
0.80536 13.63382 3.34425 -0.123625 -0.057135 -0.157587
6.51521 11.61750 0.71432 0.026809 0.023009 -0.044177
6.47795 5.81582 4.79031 0.006917 0.009040 0.032863
0.76973 11.62092 2.09795 -0.012760 0.041110 0.062052
0.72957 5.79708 3.40246 0.005713 0.002964 -0.022882
2.60687 16.76787 5.60307 0.473535 -0.594793 -0.045029
6.50903 7.79848 6.12351 0.001574 -0.008330 -0.042797
6.51050 9.72731 10.17712 0.032079 0.018909 0.023266
0.76163 7.82300 7.51997 0.006491 0.021757 0.056752
0.76720 9.81154 8.80845 0.008160 0.015323 -0.080188
6.51131 13.60728 10.28400 0.043954 0.066891 0.100201
0.77789 13.74201 8.94711 0.129243 0.344707 -0.140246
6.52136 11.74949 6.09433 -0.006782 0.040277 -0.049389
6.47806 5.79737 10.21439 0.005308 0.004514 0.024352
0.76695 11.81716 7.50408 0.016460 0.012125 0.041826
0.73224 5.82302 8.83354 0.006180 0.025839 -0.041226
2.67476 7.78992 0.68367 -0.002616 -0.021228 -0.044737
2.67512 9.77869 4.81736 0.016327 0.023932 0.058608
4.59048 7.79048 2.08678 -0.007045 0.016628 0.055588
4.59622 9.71655 3.44854 -0.012417 0.025647 0.001428
2.73856 13.70501 4.67362 0.042467 0.696625 0.520187
4.65355 13.64913 3.34800 0.138487 -0.000784 -0.149674
2.69363 11.61310 0.73425 0.018874 -0.005434 -0.025649
2.64611 5.81331 4.78773 -0.000572 0.036009 0.044198
4.61308 11.63430 2.11214 0.054311 0.006610 -0.014576
4.56257 5.80516 3.40337 -0.000820 0.000197 -0.024445
2.67413 7.80516 6.11900 -0.002034 0.025569 -0.069438
2.68304 9.73301 10.18408 -0.021706 -0.025559 0.027699
4.59025 7.80744 7.51553 -0.006900 -0.000164 0.038356
4.59442 9.78235 8.80720 -0.002632 0.009240 -0.070545
2.67450 13.59005 10.31052 0.092574 -0.036683 0.144361
4.58226 13.66398 8.94061 0.004904 -0.169521 -0.022608
2.68340 11.79582 6.09219 -0.027868 -0.169806 0.009764
2.64821 5.79655 10.21553 -0.003052 0.011896 0.029857
4.60025 11.76523 7.49372 -0.006807 0.019609 0.084394
4.56249 5.81427 8.83075 0.001072 0.003790 -0.032809
4.58349 16.69154 8.07737 -0.038759 0.523349 0.010245
2.85683 15.10479 5.57344 -0.261678 0.189379 -0.256927
0.85453 14.93146 2.28002 0.022502 0.025167 0.006892
2.56351 4.51153 5.85975 0.006860 0.021854 0.002335
0.64508 4.48700 2.34109 0.004567 0.002309 -0.001371
2.79339 14.91074 0.50597 0.016460 -0.014623 0.012809
1.06504 15.28430 8.37737 -0.042700 -0.707938 0.155371
2.56183 4.49096 0.44428 0.002839 -0.003588 0.004369
0.64732 4.53989 7.74005 0.004943 0.002519 0.001310
6.60718 14.99997 5.78004 -0.130933 -0.330216 0.027134
4.70818 14.96788 2.30584 0.027125 -0.061180 0.007173
6.39296 4.51527 5.86303 0.005712 -0.001237 0.001652
4.47918 4.49702 2.33991 0.003395 -0.005507 -0.002231
6.59972 14.93490 0.48015 -0.025071 -0.015612 -0.013412
4.58668 15.06992 8.08354 -0.019042 0.093346 -0.090399
6.39439 4.49161 0.44273 0.000496 -0.006936 0.005442
4.47828 4.52568 7.74373 0.009382 -0.000070 0.000748
0.09063 15.02789 1.62656 -0.030118 -0.020822 -0.000453
7.15293 4.43520 6.51638 -0.003499 -0.001409 -0.004601
1.40328 4.39961 1.68831 -0.002038 -0.000655 0.003947
2.02199 15.03992 1.14256 -0.029487 0.024391 0.024052
0.48508 15.73243 7.73813 -0.118110 0.175396 -0.111042
7.15233 4.40264 1.09557 -0.000255 -0.001049 -0.003171
1.40961 4.44800 7.09090 -0.002893 0.004493 0.006308
7.21312 15.74890 5.63627 0.135829 0.303235 -0.112568
3.93674 15.04697 1.65719 -0.011252 0.029193 -0.016606
3.32310 4.42513 6.51246 -0.003327 0.007365 -0.005993
5.23735 4.40854 1.68738 -0.000702 -0.002949 0.000704
5.83893 15.05149 1.13458 -0.009623 0.002200 0.004179
3.32002 4.40477 1.09709 0.000806 -0.002768 -0.000888
5.23933 4.44019 7.09201 -0.003206 -0.002375 0.006228
3.32926 19.06846 7.13613 0.023171 0.370884 0.064837
3.43232 17.43378 7.01270 -0.333542 -0.218332 0.283427
6.07125 17.19860 7.77454 -0.212302 -0.117800 -0.022987
2.25395 17.19620 4.08418 0.014889 0.105061 0.268251
4.20347 17.22789 9.53128 0.013048 -0.117997 0.039753
1.05037 16.91372 6.16842 0.113532 -0.090818 -0.169933
3.31782 20.04619 7.17367 -0.042810 -0.161718 0.002021
4.31834 17.44883 5.34034 -0.062306 -0.421794 -0.588497
-----------------------------------------------------------------------------------
total drift: 0.027372 0.010627 0.044248
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.3177407255 eV
energy without entropy= -445.2876649180 energy(sigma->0) = -445.30771546
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.927 0.061 1.712
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.705 0.920 0.160 1.786
6 0.710 0.927 0.153 1.790
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.148 1.771
11 0.594 0.879 0.451 1.925
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.922 0.057 1.704
15 0.724 0.916 0.059 1.699
16 0.711 0.927 0.151 1.789
17 0.706 0.917 0.159 1.781
18 0.725 0.921 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.910 0.054 1.690
21 0.706 0.914 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.724 0.919 0.060 1.703
24 0.724 0.925 0.057 1.706
25 0.723 0.931 0.062 1.716
26 0.704 0.916 0.162 1.783
27 0.711 0.927 0.153 1.791
28 0.726 0.944 0.060 1.729
29 0.706 0.914 0.148 1.768
30 0.726 0.939 0.059 1.723
31 0.706 0.917 0.148 1.771
32 0.725 0.923 0.057 1.705
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.711 0.933 0.153 1.797
37 0.705 0.920 0.168 1.793
38 0.725 0.917 0.055 1.697
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.148 1.770
42 0.626 0.950 0.483 2.059
43 1.237 2.947 0.005 4.188
44 1.247 2.937 0.009 4.193
45 1.247 2.931 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.937 0.009 4.193
48 1.248 2.931 0.010 4.190
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.245 2.942 0.010 4.197
52 1.248 2.934 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.934 0.009 4.191
56 1.236 2.978 0.005 4.219
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.149 0.006 0.000 0.155
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.148 0.006 0.000 0.154
67 0.136 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 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.133 0.007 0.000 0.140
74 1.034 1.998 0.008 3.040
75 1.474 3.747 0.006 5.227
76 1.474 3.747 0.005 5.227
77 1.475 3.746 0.006 5.227
78 1.471 3.750 0.004 5.226
79 1.471 3.743 0.007 5.221
80 1.492 3.648 0.004 5.144
--------------------------------------------------
tot 61.83 110.24 4.97 177.04
total amount of memory used by VASP MPI-rank0 810227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9212. 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): 806.754
User time (sec): 804.894
System time (sec): 1.860
Elapsed time (sec): 806.785
Maximum memory used (kb): 1587292.
Average memory used (kb): N/A
Minor page faults: 188079
Major page faults: 0
Voluntary context switches: 8296