iterations/neb0_image09_iter51_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 19:37:35
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 0.850 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.100 0.308 0.193- 4 2.35 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.860 0.543 0.440- 51 1.64 6 2.37 18 2.38 27 2.38
6 0.104 0.538 0.305- 44 1.68 9 2.35 26 2.37 5 2.37
7 0.848 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.351 0.659 0.518- 76 1.62 80 1.69 43 1.71 74 1.73 78 1.77
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.103 0.543 0.821- 48 1.61 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.560- 2 2.36 20 2.38 5 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.37 1 2.38
20 0.101 0.467 0.690- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.350 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.600 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.353 0.541 0.435- 43 1.62 6 2.37 27 2.37 38 2.37
27 0.608 0.542 0.311- 52 1.67 26 2.37 5 2.38 30 2.38
28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.461 0.199- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.354 0.537 0.953- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.542 0.819- 56 1.62 40 2.38 36 2.39 16 2.40
38 0.351 0.464 0.560- 23 2.36 26 2.37 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39
42 0.589 0.663 0.745- 75 1.59 77 1.60 56 1.67 74 1.68
43 0.337 0.592 0.524- 26 1.62 11 1.71
44 0.113 0.589 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.110 0.604 0.781- 63 1.01 17 1.61
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.875 0.591 0.540- 66 0.99 5 1.64
52 0.617 0.591 0.210- 67 1.01 27 1.67
53 0.835 0.179 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 1.02 16 1.67
56 0.595 0.597 0.744- 37 1.62 42 1.67
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.184 0.174 0.156- 46 1.00
62 0.264 0.594 0.107- 47 1.01
63 0.111 0.626 0.703- 48 1.01
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.950 0.622 0.532- 51 0.99
67 0.515 0.596 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.762 0.595 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.438 0.753 0.653- 79 0.99
74 0.443 0.689 0.646- 42 1.68 11 1.73
75 0.785 0.681 0.719- 42 1.59
76 0.266 0.683 0.392- 11 1.62
77 0.546 0.679 0.884- 42 1.60
78 0.141 0.662 0.586- 11 1.77
79 0.437 0.792 0.660- 73 0.99
80 0.553 0.659 0.453- 11 1.69
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)
0.849608080 0.307940530 0.062571070
0.850228880 0.385261480 0.444364850
0.099540060 0.307640330 0.192575350
0.099752120 0.383590230 0.317839770
0.860289650 0.542725430 0.439574640
0.104180870 0.537919320 0.305096300
0.848354450 0.458949920 0.066288980
0.845903630 0.229980670 0.442253350
0.099653220 0.458724080 0.192744360
0.095647670 0.229199500 0.313639500
0.351302280 0.659135560 0.517585130
0.850112730 0.308203350 0.565173650
0.849652240 0.384574260 0.938789810
0.099919270 0.309592800 0.694632070
0.100698630 0.388283990 0.812910860
0.852269650 0.537631930 0.951095190
0.103457320 0.543385360 0.820657770
0.851207530 0.464310000 0.560473520
0.845971230 0.229284370 0.942575800
0.101325870 0.466825380 0.690497210
0.096184830 0.230477370 0.814950790
0.349552560 0.307974360 0.062659510
0.350035860 0.385335430 0.443939100
0.599605420 0.308123730 0.192495130
0.600498190 0.384022010 0.318296720
0.352874310 0.541149250 0.434755590
0.608041280 0.541629580 0.311114370
0.353573100 0.458838340 0.068743470
0.345537280 0.229740970 0.442095890
0.602683110 0.460817810 0.198637980
0.595807200 0.229696720 0.313873410
0.349126310 0.308098940 0.564623270
0.350950140 0.384803300 0.939694720
0.599373990 0.308724400 0.693567070
0.600041400 0.386825760 0.812301200
0.353791380 0.537099260 0.953448100
0.600832250 0.541669580 0.818843010
0.351479750 0.464304830 0.560285730
0.346222280 0.229279980 0.942715690
0.601201680 0.465061040 0.690872070
0.595995900 0.229988860 0.814602420
0.588517330 0.662933580 0.745130910
0.336859710 0.591945610 0.524290890
0.112986130 0.589493620 0.208386190
0.334884220 0.178181680 0.540360980
0.084588740 0.177462910 0.215919090
0.364033050 0.589357640 0.046848540
0.109714000 0.604369260 0.780575720
0.334861740 0.177782220 0.041065300
0.084966980 0.179958360 0.713868940
0.875064170 0.590894000 0.539565630
0.616882710 0.591370130 0.209844880
0.834623190 0.178524460 0.540759400
0.585017880 0.178059890 0.215854960
0.861359330 0.590064980 0.044186930
0.594844540 0.597203000 0.744176390
0.834873940 0.177778580 0.040894850
0.584798120 0.179189020 0.714305790
0.012626290 0.594320160 0.149006300
0.933768630 0.175301490 0.600999280
0.183585950 0.173895700 0.155798310
0.263607140 0.594173810 0.106797860
0.110664100 0.625969910 0.702709740
0.933885120 0.174083440 0.100978520
0.184530160 0.176052280 0.654159680
0.950427280 0.622311750 0.531620610
0.514828230 0.595624720 0.151694670
0.433930430 0.174730900 0.600565060
0.684011470 0.174428000 0.155741090
0.762428690 0.594657310 0.105693590
0.433855500 0.174247260 0.101212740
0.684123110 0.175602480 0.654287990
0.438040070 0.752711420 0.652954910
0.443384520 0.689002290 0.645628670
0.784722630 0.680741390 0.719443120
0.266254040 0.682866630 0.392485470
0.545776390 0.679243540 0.884383370
0.141003900 0.661946280 0.585665520
0.436680380 0.791710830 0.659763130
0.552549260 0.659423740 0.452771900
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)
0.84960808 0.30794053 0.06257107
0.85022888 0.38526148 0.44436485
0.09954006 0.30764033 0.19257535
0.09975212 0.38359023 0.31783977
0.86028965 0.54272543 0.43957464
0.10418087 0.53791932 0.30509630
0.84835445 0.45894992 0.06628898
0.84590363 0.22998067 0.44225335
0.09965322 0.45872408 0.19274436
0.09564767 0.22919950 0.31363950
0.35130228 0.65913556 0.51758513
0.85011273 0.30820335 0.56517365
0.84965224 0.38457426 0.93878981
0.09991927 0.30959280 0.69463207
0.10069863 0.38828399 0.81291086
0.85226965 0.53763193 0.95109519
0.10345732 0.54338536 0.82065777
0.85120753 0.46431000 0.56047352
0.84597123 0.22928437 0.94257580
0.10132587 0.46682538 0.69049721
0.09618483 0.23047737 0.81495079
0.34955256 0.30797436 0.06265951
0.35003586 0.38533543 0.44393910
0.59960542 0.30812373 0.19249513
0.60049819 0.38402201 0.31829672
0.35287431 0.54114925 0.43475559
0.60804128 0.54162958 0.31111437
0.35357310 0.45883834 0.06874347
0.34553728 0.22974097 0.44209589
0.60268311 0.46081781 0.19863798
0.59580720 0.22969672 0.31387341
0.34912631 0.30809894 0.56462327
0.35095014 0.38480330 0.93969472
0.59937399 0.30872440 0.69356707
0.60004140 0.38682576 0.81230120
0.35379138 0.53709926 0.95344810
0.60083225 0.54166958 0.81884301
0.35147975 0.46430483 0.56028573
0.34622228 0.22927998 0.94271569
0.60120168 0.46506104 0.69087207
0.59599590 0.22998886 0.81460242
0.58851733 0.66293358 0.74513091
0.33685971 0.59194561 0.52429089
0.11298613 0.58949362 0.20838619
0.33488422 0.17818168 0.54036098
0.08458874 0.17746291 0.21591909
0.36403305 0.58935764 0.04684854
0.10971400 0.60436926 0.78057572
0.33486174 0.17778222 0.04106530
0.08496698 0.17995836 0.71386894
0.87506417 0.59089400 0.53956563
0.61688271 0.59137013 0.20984488
0.83462319 0.17852446 0.54075940
0.58501788 0.17805989 0.21585496
0.86135933 0.59006498 0.04418693
0.59484454 0.59720300 0.74417639
0.83487394 0.17777858 0.04089485
0.58479812 0.17918902 0.71430579
0.01262629 0.59432016 0.14900630
0.93376863 0.17530149 0.60099928
0.18358595 0.17389570 0.15579831
0.26360714 0.59417381 0.10679786
0.11066410 0.62596991 0.70270974
0.93388512 0.17408344 0.10097852
0.18453016 0.17605228 0.65415968
0.95042728 0.62231175 0.53162061
0.51482823 0.59562472 0.15169467
0.43393043 0.17473090 0.60056506
0.68401147 0.17442800 0.15574109
0.76242869 0.59465731 0.10569359
0.43385550 0.17424726 0.10121274
0.68412311 0.17560248 0.65428799
0.43804007 0.75271142 0.65295491
0.44338452 0.68900229 0.64562867
0.78472263 0.68074139 0.71944312
0.26625404 0.68286663 0.39248547
0.54577639 0.67924354 0.88438337
0.14100390 0.66194628 0.58566552
0.43668038 0.79171083 0.65976313
0.55254926 0.65942374 0.45277190
position of ions in cartesian coordinates (Angst):
6.51063168 7.79896345 0.67809895
6.51538893 9.75720929 4.81569741
0.76278543 7.79136053 2.08698914
0.76441047 9.71488288 3.44451223
6.59248562 13.74517279 4.76378466
0.79834842 13.62345228 3.30640793
6.50102499 11.62345746 0.71839091
6.48224411 5.82453644 4.79281454
0.76365259 11.61773779 2.08882074
0.73295766 5.80475238 3.39899281
2.69206450 16.69339902 5.60920463
6.51449886 7.80561968 6.12493379
6.51097008 9.73980462 10.17390926
0.76569136 7.84080917 7.52790835
0.77166367 9.83375799 8.80972635
6.53102755 13.61617379 10.30726586
0.79280379 13.76188630 8.89368162
6.52288842 11.75920792 6.07399726
6.48276213 5.80690181 10.21493901
0.77647027 11.82291294 7.48309779
0.73707397 5.83711597 8.83183360
2.67865622 7.79982024 0.67905740
2.68235980 9.75908217 4.81108345
4.59483629 7.80360321 2.08611977
4.60167768 9.72581823 3.44946431
2.70411112 13.70525414 4.71155937
4.65948113 13.71741907 3.37162732
2.70946602 11.62063157 0.74499086
2.64788673 5.81846575 4.79110810
4.61842094 11.67076402 2.15269144
4.56573015 5.81734507 3.40152775
2.67538983 7.80297537 6.11896918
2.68936602 9.74560534 10.18371600
4.59306282 7.81881590 7.51636667
4.59817725 9.79682656 8.80311930
2.71113872 13.60268328 10.33276496
4.60423761 13.71843212 8.87401460
2.69342447 11.75907699 6.07196213
2.65313595 5.80679063 10.21645504
4.60706859 11.77822891 7.48716025
4.56717618 5.82474387 8.82805822
4.50986715 16.78958843 8.07517741
2.58138964 14.99173291 5.68187669
0.86582401 14.92963332 2.25833532
2.56625127 4.51266486 5.85603243
0.64821197 4.49446115 2.33997132
2.78962167 14.92618946 0.50770981
0.84074935 15.30637675 8.45930203
2.56607900 4.50254806 0.44503533
0.65111046 4.55766142 7.73638331
6.70570424 14.96509962 5.84741302
4.72723390 14.97715819 2.27414352
6.39580097 4.52134618 5.86035022
4.48305052 4.50958039 2.33927632
6.60068268 14.94410370 0.47886525
4.55835319 15.12488262 8.06483302
6.39772249 4.50245587 0.44318812
4.48136647 4.53817696 7.74111757
0.09675652 15.05187124 1.61482001
7.15556239 4.43972060 6.51318546
1.40683749 4.40411728 1.68842679
2.02004787 15.04816475 1.15739618
0.84803006 15.85343913 7.61544816
7.15645506 4.40887202 1.09433048
1.41407307 4.45873525 7.08929853
7.28321929 15.76079184 5.76131077
3.94518021 15.08491078 1.64395458
3.32525228 4.42526972 6.50847970
5.24164830 4.41759841 1.68780669
5.84256729 15.06040996 1.14542892
3.32467808 4.41302096 1.09686878
5.24250380 4.44734353 7.09068906
3.35674486 19.06331997 7.07624213
3.39769992 17.44980980 6.99684576
6.01340799 17.24059259 7.79679215
2.04033133 17.29441684 4.25346708
4.18233905 17.20265774 9.58429252
1.08052699 16.76458388 6.34700951
3.34632542 20.05102682 7.15002458
4.23424023 16.70069752 4.90680680
--------------------------------------------------------------------------------------------------------
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 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. 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 2352
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2096992E+04 (-0.1161138E+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 = 24119.62148101
-Hartree energ DENC = -38293.91003881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.26047703
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00336821
eigenvalues EBANDS = -539.07014049
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.99249983 eV
energy without entropy = 2096.98913162 energy(sigma->0) = 2096.99137709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2239909E+04 (-0.2149899E+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 = 24119.62148101
-Hartree energ DENC = -38293.91003881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.26047703
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01485358
eigenvalues EBANDS = -2778.99089236
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91676667 eV
energy without entropy = -142.93162025 energy(sigma->0) = -142.92171786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3235420E+03 (-0.3202024E+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 = 24119.62148101
-Hartree energ DENC = -38293.91003881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.26047703
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01517600
eigenvalues EBANDS = -3102.50283740
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.45874129 eV
energy without entropy = -466.44356529 energy(sigma->0) = -466.45368262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1275061E+02 (-0.1270245E+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 = 24119.62148101
-Hartree energ DENC = -38293.91003881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.26047703
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01590337
eigenvalues EBANDS = -3115.25272084
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.20935211 eV
energy without entropy = -479.19344874 energy(sigma->0) = -479.20405099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.4585057E+00 (-0.4582561E+00)
number of electron 325.9999787 magnetization
augmentation part 12.2040521 magnetization
Broyden mixing:
rms(total) = 0.42732E+01 rms(broyden)= 0.42699E+01
rms(prec ) = 0.44563E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24119.62148101
-Hartree energ DENC = -38293.91003881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.26047703
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01592592
eigenvalues EBANDS = -3115.71120400
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.66785781 eV
energy without entropy = -479.65193189 energy(sigma->0) = -479.66254917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3251197E+02 (-0.1425594E+02)
number of electron 325.9999821 magnetization
augmentation part 9.4474651 magnetization
Broyden mixing:
rms(total) = 0.27124E+01 rms(broyden)= 0.27105E+01
rms(prec ) = 0.27735E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9091
0.9091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24119.62148101
-Hartree energ DENC = -38698.98878511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.48986311
PAW double counting = 19908.04299152 -19239.06165020
entropy T*S EENTRO = 0.01019006
eigenvalues EBANDS = -2698.15185472
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.15589014 eV
energy without entropy = -447.16608020 energy(sigma->0) = -447.15928682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1930576E+01 (-0.7522420E+01)
number of electron 325.9999826 magnetization
augmentation part 9.1048658 magnetization
Broyden mixing:
rms(total) = 0.13677E+01 rms(broyden)= 0.13659E+01
rms(prec ) = 0.14349E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9947
1.1973 0.7920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24119.62148101
-Hartree energ DENC = -38754.11162070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.50826796
PAW double counting = 26901.37046217 -26232.42702385
entropy T*S EENTRO = -0.01435554
eigenvalues EBANDS = -2648.91555138
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.08646613 eV
energy without entropy = -449.07211058 energy(sigma->0) = -449.08168095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2416
total energy-change (2. order) : 0.2830401E+01 (-0.8232552E+00)
number of electron 325.9999824 magnetization
augmentation part 9.0867966 magnetization
Broyden mixing:
rms(total) = 0.85624E+00 rms(broyden)= 0.85452E+00
rms(prec ) = 0.90842E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0535
1.4668 1.1553 0.5383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24119.62148101
-Hartree energ DENC = -38761.89394861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.05727902
PAW double counting = 30844.38593247 -30175.02417655
entropy T*S EENTRO = -0.02396758
eigenvalues EBANDS = -2641.26053884
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.25606488 eV
energy without entropy = -446.23209729 energy(sigma->0) = -446.24807568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.5552028E+00 (-0.1455135E+01)
number of electron 325.9999822 magnetization
augmentation part 9.4109947 magnetization
Broyden mixing:
rms(total) = 0.48363E+00 rms(broyden)= 0.48070E+00
rms(prec ) = 0.56080E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1427
2.1835 0.9658 0.9658 0.4555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24119.62148101
-Hartree energ DENC = -38781.29048698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.76431091
PAW double counting = 33202.24070290 -32532.75807442
entropy T*S EENTRO = -0.00682705
eigenvalues EBANDS = -2624.26424828
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.81126771 eV
energy without entropy = -446.80444066 energy(sigma->0) = -446.80899202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.7979567E+00 (-0.6268336E-01)
number of electron 325.9999822 magnetization
augmentation part 9.1956118 magnetization
Broyden mixing:
rms(total) = 0.34024E+00 rms(broyden)= 0.33784E+00
rms(prec ) = 0.37543E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1334
2.2587 1.0804 1.0804 0.8421 0.4056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24119.62148101
-Hartree energ DENC = -38807.52793959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51324400
PAW double counting = 34968.31574434 -34299.08757896
entropy T*S EENTRO = -0.04904828
eigenvalues EBANDS = -2599.68108773
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01331101 eV
energy without entropy = -445.96426274 energy(sigma->0) = -445.99696159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1192530E+00 (-0.2557189E+00)
number of electron 325.9999824 magnetization
augmentation part 9.3250113 magnetization
Broyden mixing:
rms(total) = 0.41442E+00 rms(broyden)= 0.41190E+00
rms(prec ) = 0.48375E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1018
2.3098 1.5037 0.9499 0.9499 0.5522 0.3455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24119.62148101
-Hartree energ DENC = -38812.76794016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94102114
PAW double counting = 35023.89482921 -34354.60714751
entropy T*S EENTRO = 0.01523547
eigenvalues EBANDS = -2595.11191734
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.13256398 eV
energy without entropy = -446.14779946 energy(sigma->0) = -446.13764247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.1188089E+00 (-0.2069463E+00)
number of electron 325.9999823 magnetization
augmentation part 9.1333063 magnetization
Broyden mixing:
rms(total) = 0.30537E+00 rms(broyden)= 0.30202E+00
rms(prec ) = 0.34404E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2033
2.3453 2.3453 0.9736 0.9736 0.9574 0.5157 0.3126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24119.62148101
-Hartree energ DENC = -38811.30320772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14606873
PAW double counting = 35026.15090557 -34356.82309312
entropy T*S EENTRO = -0.04990906
eigenvalues EBANDS = -2596.63787474
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01375512 eV
energy without entropy = -445.96384606 energy(sigma->0) = -445.99711877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.3305153E-01 (-0.1542414E+00)
number of electron 325.9999823 magnetization
augmentation part 9.3193604 magnetization
Broyden mixing:
rms(total) = 0.34313E+00 rms(broyden)= 0.34096E+00
rms(prec ) = 0.39718E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1386
2.3980 2.3980 0.9612 0.9612 0.9063 0.7105 0.4785 0.2954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24119.62148101
-Hartree energ DENC = -38808.89159842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89172257
PAW double counting = 34718.00244825 -34048.52023494
entropy T*S EENTRO = -0.02093094
eigenvalues EBANDS = -2599.01156837
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.04680665 eV
energy without entropy = -446.02587570 energy(sigma->0) = -446.03982967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.8295672E-01 (-0.3888874E-01)
number of electron 325.9999823 magnetization
augmentation part 9.2297247 magnetization
Broyden mixing:
rms(total) = 0.35844E-01 rms(broyden)= 0.29577E-01
rms(prec ) = 0.34254E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1357
2.4550 2.4550 1.1699 0.9456 0.9456 0.7413 0.7413 0.4744 0.2938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24119.62148101
-Hartree energ DENC = -38807.92844575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98798369
PAW double counting = 34713.22445121 -34043.74085366
entropy T*S EENTRO = -0.07611469
eigenvalues EBANDS = -2599.93422593
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96384992 eV
energy without entropy = -445.88773523 energy(sigma->0) = -445.93847836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.9814123E-02 (-0.1857071E-02)
number of electron 325.9999823 magnetization
augmentation part 9.2193808 magnetization
Broyden mixing:
rms(total) = 0.59074E-01 rms(broyden)= 0.58687E-01
rms(prec ) = 0.67171E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1280
2.5809 2.5809 1.2303 0.9144 0.9144 0.8091 0.8091 0.6677 0.4789 0.2943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24119.62148101
-Hartree energ DENC = -38808.23320221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03834583
PAW double counting = 34709.48585788 -34039.99688892
entropy T*S EENTRO = -0.07834251
eigenvalues EBANDS = -2599.69278934
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97366405 eV
energy without entropy = -445.89532153 energy(sigma->0) = -445.94754988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.2573451E-03 (-0.7576488E-03)
number of electron 325.9999823 magnetization
augmentation part 9.2374298 magnetization
Broyden mixing:
rms(total) = 0.18536E-01 rms(broyden)= 0.18082E-01
rms(prec ) = 0.22881E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1418
2.9202 2.3488 1.6575 0.9838 0.9838 0.8739 0.7165 0.7165 0.5932 0.4714
0.2941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24119.62148101
-Hartree energ DENC = -38808.19316812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05033356
PAW double counting = 34667.53501851 -33998.03397105
entropy T*S EENTRO = -0.07771556
eigenvalues EBANDS = -2599.75725925
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97340670 eV
energy without entropy = -445.89569114 energy(sigma->0) = -445.94750151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2074375E-02 (-0.2638203E-03)
number of electron 325.9999823 magnetization
augmentation part 9.2271185 magnetization
Broyden mixing:
rms(total) = 0.16821E-01 rms(broyden)= 0.16727E-01
rms(prec ) = 0.20047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1746
3.0557 2.2699 2.2699 0.8856 0.8856 0.9511 0.9511 0.7429 0.7429 0.5663
0.4795 0.2943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24119.62148101
-Hartree energ DENC = -38808.24986095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09044939
PAW double counting = 34659.81571561 -33990.31994922
entropy T*S EENTRO = -0.07858280
eigenvalues EBANDS = -2599.73660833
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97548108 eV
energy without entropy = -445.89689828 energy(sigma->0) = -445.94928681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.3273474E-02 (-0.6229510E-03)
number of electron 325.9999823 magnetization
augmentation part 9.2405821 magnetization
Broyden mixing:
rms(total) = 0.39953E-01 rms(broyden)= 0.39767E-01
rms(prec ) = 0.46607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2173
3.4320 2.2808 2.2808 1.2399 0.9650 0.9650 0.9055 0.9055 0.7333 0.7333
0.6075 0.4820 0.2943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24119.62148101
-Hartree energ DENC = -38808.14403961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09105813
PAW double counting = 34652.14704408 -33982.65771957
entropy T*S EENTRO = -0.07758275
eigenvalues EBANDS = -2599.84087004
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97875455 eV
energy without entropy = -445.90117180 energy(sigma->0) = -445.95289363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.1887048E-02 (-0.8994388E-03)
number of electron 325.9999823 magnetization
augmentation part 9.2220726 magnetization
Broyden mixing:
rms(total) = 0.33466E-01 rms(broyden)= 0.33115E-01
rms(prec ) = 0.38219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2434
3.2316 2.5211 2.5211 1.8282 0.9201 0.9201 0.9687 0.9687 0.7877 0.7877
0.2943 0.5843 0.5843 0.4898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24119.62148101
-Hartree energ DENC = -38807.46870297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08506726
PAW double counting = 34645.58294076 -33976.09168466
entropy T*S EENTRO = -0.07809389
eigenvalues EBANDS = -2600.51352331
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98064160 eV
energy without entropy = -445.90254771 energy(sigma->0) = -445.95461030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1276807E-02 (-0.9078055E-04)
number of electron 325.9999823 magnetization
augmentation part 9.2296323 magnetization
Broyden mixing:
rms(total) = 0.12178E-01 rms(broyden)= 0.12157E-01
rms(prec ) = 0.13861E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
3.7665 2.8059 2.3553 1.9011 0.9868 0.9868 1.0108 1.0108 0.8141 0.8141
0.6961 0.6961 0.2943 0.5463 0.4869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24119.62148101
-Hartree energ DENC = -38807.14909655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07093430
PAW double counting = 34648.32976091 -33978.83541943
entropy T*S EENTRO = -0.07798218
eigenvalues EBANDS = -2600.82347067
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98191840 eV
energy without entropy = -445.90393623 energy(sigma->0) = -445.95592435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.9482895E-03 (-0.5158105E-04)
number of electron 325.9999823 magnetization
augmentation part 9.2323772 magnetization
Broyden mixing:
rms(total) = 0.26566E-02 rms(broyden)= 0.24785E-02
rms(prec ) = 0.28364E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3321
4.8791 2.6868 2.4763 1.7628 1.1220 1.1220 1.0392 1.0392 0.8370 0.8370
0.2943 0.7547 0.7547 0.6794 0.4879 0.5411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24119.62148101
-Hartree energ DENC = -38807.16943373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07984578
PAW double counting = 34649.68709911 -33980.19412621
entropy T*S EENTRO = -0.07817754
eigenvalues EBANDS = -2600.81142931
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98286669 eV
energy without entropy = -445.90468915 energy(sigma->0) = -445.95680751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.5620909E-03 (-0.2171931E-04)
number of electron 325.9999823 magnetization
augmentation part 9.2322096 magnetization
Broyden mixing:
rms(total) = 0.63732E-02 rms(broyden)= 0.63467E-02
rms(prec ) = 0.71864E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3372
5.2973 2.9618 2.3821 1.7210 1.3006 0.9132 0.9132 0.8951 0.8951 1.0187
0.8488 0.8488 0.7063 0.7063 0.2943 0.5410 0.4881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24119.62148101
-Hartree energ DENC = -38807.16164955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08407642
PAW double counting = 34652.55221879 -33983.06036068
entropy T*S EENTRO = -0.07827680
eigenvalues EBANDS = -2600.82279218
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98342879 eV
energy without entropy = -445.90515199 energy(sigma->0) = -445.95733652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.2150775E-03 (-0.3255020E-05)
number of electron 325.9999823 magnetization
augmentation part 9.2329325 magnetization
Broyden mixing:
rms(total) = 0.66800E-02 rms(broyden)= 0.66780E-02
rms(prec ) = 0.76318E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3610
5.8384 2.8041 2.3281 1.8026 1.8026 1.0072 1.0072 0.9430 0.9430 0.8266
0.8266 0.8351 0.8351 0.2943 0.6892 0.6892 0.4880 0.5383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24119.62148101
-Hartree energ DENC = -38807.07328342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07963725
PAW double counting = 34652.85414947 -33983.36163053
entropy T*S EENTRO = -0.07829882
eigenvalues EBANDS = -2600.90757302
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98364386 eV
energy without entropy = -445.90534504 energy(sigma->0) = -445.95754426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1088557E-03 (-0.7468466E-05)
number of electron 325.9999823 magnetization
augmentation part 9.2316249 magnetization
Broyden mixing:
rms(total) = 0.76416E-03 rms(broyden)= 0.61995E-03
rms(prec ) = 0.77002E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3897
6.2769 2.8628 2.2564 2.2564 1.7509 1.0074 1.0074 0.9342 0.9342 0.8521
0.8521 0.9671 0.9671 0.2943 0.7306 0.7306 0.6942 0.4880 0.5413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24119.62148101
-Hartree energ DENC = -38807.02043428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07897818
PAW double counting = 34651.86170647 -33982.36939435
entropy T*S EENTRO = -0.07834175
eigenvalues EBANDS = -2600.95962219
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98375272 eV
energy without entropy = -445.90541097 energy(sigma->0) = -445.95763880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.1408443E-03 (-0.1743058E-05)
number of electron 325.9999823 magnetization
augmentation part 9.2322074 magnetization
Broyden mixing:
rms(total) = 0.23798E-02 rms(broyden)= 0.23777E-02
rms(prec ) = 0.27488E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4496
7.0543 3.1303 2.5458 2.5458 1.3613 1.3613 1.0452 1.0452 0.9857 0.9857
0.8450 0.8450 0.2943 0.9344 0.7806 0.7806 0.7107 0.7107 0.4879 0.5420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24119.62148101
-Hartree energ DENC = -38807.01967226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07929512
PAW double counting = 34653.02005655 -33983.52801738
entropy T*S EENTRO = -0.07828655
eigenvalues EBANDS = -2600.96062425
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98389356 eV
energy without entropy = -445.90560701 energy(sigma->0) = -445.95779805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.1084963E-03 (-0.1532748E-05)
number of electron 325.9999823 magnetization
augmentation part 9.2313480 magnetization
Broyden mixing:
rms(total) = 0.70285E-03 rms(broyden)= 0.67075E-03
rms(prec ) = 0.79031E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4505
7.2679 3.2669 2.4905 2.4905 1.6113 1.2459 1.2459 0.9914 0.9914 0.9673
0.9673 0.8630 0.8630 0.2943 0.8716 0.7940 0.7940 0.7078 0.7078 0.4879
0.5414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24119.62148101
-Hartree energ DENC = -38806.99700733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07986596
PAW double counting = 34653.88367752 -33984.39184370
entropy T*S EENTRO = -0.07828613
eigenvalues EBANDS = -2600.98376360
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98400206 eV
energy without entropy = -445.90571593 energy(sigma->0) = -445.95790668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.2677755E-04 (-0.2305696E-06)
number of electron 325.9999823 magnetization
augmentation part 9.2314640 magnetization
Broyden mixing:
rms(total) = 0.23730E-03 rms(broyden)= 0.23711E-03
rms(prec ) = 0.26822E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4764
7.3203 3.5234 2.6000 2.4260 1.7106 1.7106 1.0574 1.0574 1.1401 1.1401
1.0063 1.0063 0.8476 0.8476 0.2943 0.7934 0.7934 0.7507 0.7132 0.7132
0.4879 0.5417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24119.62148101
-Hartree energ DENC = -38806.99158589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07971745
PAW double counting = 34653.58313005 -33984.09134783
entropy T*S EENTRO = -0.07828376
eigenvalues EBANDS = -2600.98901408
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98402884 eV
energy without entropy = -445.90574508 energy(sigma->0) = -445.95793425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.2844056E-04 (-0.2789576E-06)
number of electron 325.9999823 magnetization
augmentation part 9.2314623 magnetization
Broyden mixing:
rms(total) = 0.49160E-03 rms(broyden)= 0.49111E-03
rms(prec ) = 0.53995E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4669
7.4543 3.6575 2.4688 2.4688 1.8609 1.8609 1.0039 1.0039 1.0844 1.0844
0.9562 0.9562 0.2943 0.8355 0.8355 0.9659 0.9440 0.7771 0.7771 0.7098
0.7098 0.4879 0.5417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24119.62148101
-Hartree energ DENC = -38806.97451028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07921446
PAW double counting = 34653.04808387 -33983.55619653
entropy T*S EENTRO = -0.07829104
eigenvalues EBANDS = -2601.00571297
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98405728 eV
energy without entropy = -445.90576624 energy(sigma->0) = -445.95796026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.6983464E-05 (-0.6115190E-07)
number of electron 325.9999823 magnetization
augmentation part 9.2314623 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24119.62148101
-Hartree energ DENC = -38806.97467964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07939531
PAW double counting = 34653.10404888 -33983.61222079
entropy T*S EENTRO = -0.07829573
eigenvalues EBANDS = -2601.00566750
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98406426 eV
energy without entropy = -445.90576853 energy(sigma->0) = -445.95796569
--------------------------------------------------------------------------------------------------------
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 -89.9405 2 -89.9439 3 -89.9339 4 -89.9243 5 -90.0748
6 -90.0851 7 -89.8156 8 -90.2837 9 -89.8067 10 -90.2759
11 -89.7776 12 -89.9045 13 -89.9431 14 -89.9325 15 -90.0277
16 -90.2461 17 -90.1984 18 -89.9226 19 -90.2686 20 -89.9843
21 -90.2837 22 -89.9383 23 -89.9490 24 -89.9391 25 -89.9151
26 -89.9899 27 -90.1522 28 -89.8136 29 -90.2858 30 -89.8388
31 -90.2784 32 -89.9059 33 -89.9496 34 -89.9168 35 -89.9924
36 -90.2193 37 -90.3239 38 -89.9190 39 -90.2682 40 -89.9818
41 -90.2806 42 -90.0328 43 -76.0840 44 -76.8534 45 -77.0545
46 -77.0551 47 -76.8174 48 -76.2891 49 -77.0559 50 -77.0637
51 -76.3796 52 -76.8401 53 -77.0477 54 -77.0547 55 -76.8513
56 -76.5629 57 -77.0577 58 -77.0522 59 -40.0416 60 -40.3631
61 -40.3911 62 -39.9392 63 -39.3608 64 -40.3892 65 -40.3661
66 -39.9326 67 -40.0128 68 -40.3733 69 -40.3881 70 -39.9402
71 -40.3890 72 -40.3591 73 -37.3031 74 -67.9083 75 -80.2198
76 -79.4535 77 -80.2681 78 -79.7152 79 -77.7006 80 -79.1564
E-fermi : -0.9641 XC(G=0): -5.5292 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6806 2.00000
2 -24.1707 2.00000
3 -24.0617 2.00000
4 -23.3959 2.00000
5 -22.9269 2.00000
6 -21.8978 2.00000
7 -21.7941 2.00000
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17 -20.7661 2.00000
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19 -20.5639 2.00000
20 -20.5011 2.00000
21 -20.3948 2.00000
22 -20.0766 2.00000
23 -14.8722 2.00000
24 -12.4453 2.00000
25 -11.7516 2.00000
26 -11.4411 2.00000
27 -11.3733 2.00000
28 -11.0108 2.00000
29 -10.9525 2.00000
30 -10.8204 2.00000
31 -10.6391 2.00000
32 -10.4923 2.00000
33 -10.4827 2.00000
34 -10.3729 2.00000
35 -10.3612 2.00000
36 -10.2426 2.00000
37 -10.1848 2.00000
38 -10.1382 2.00000
39 -10.1221 2.00000
40 -10.0723 2.00000
41 -9.7493 2.00000
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51 -8.8988 2.00000
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120 -4.0032 2.00000
121 -3.9606 2.00000
122 -3.8901 2.00000
123 -3.8359 2.00000
124 -3.8005 2.00000
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126 -3.6985 2.00000
127 -3.6250 2.00000
128 -3.6174 2.00000
129 -3.5707 2.00000
130 -3.5659 2.00000
131 -3.5447 2.00000
132 -3.4838 2.00000
133 -3.3982 2.00000
134 -3.3049 2.00000
135 -3.2391 2.00000
136 -3.2373 2.00000
137 -2.9423 2.00000
138 -2.6918 2.00000
139 -2.6821 2.00000
140 -2.6190 2.00000
141 -2.5111 2.00000
142 -2.4358 2.00000
143 -2.4182 2.00000
144 -2.3814 2.00000
145 -2.3770 2.00000
146 -2.3253 2.00000
147 -2.3082 2.00000
148 -2.2983 2.00000
149 -2.2681 2.00000
150 -2.1606 2.00000
151 -2.0865 2.00000
152 -2.0487 2.00000
153 -2.0342 2.00000
154 -1.9371 2.00000
155 -1.9182 2.00000
156 -1.8953 2.00000
157 -1.8549 2.00000
158 -1.7508 2.00000
159 -1.6606 2.00001
160 -1.5264 2.00052
161 -1.1002 1.90581
162 -1.0039 1.32918
163 -0.9866 1.18859
164 -0.6641 -0.05531
165 0.2244 -0.00000
166 0.5499 -0.00000
167 0.5562 -0.00000
168 0.6175 -0.00000
169 0.6177 -0.00000
170 0.6259 -0.00000
171 0.8043 -0.00000
172 0.8383 -0.00000
173 0.8850 -0.00000
174 0.8985 -0.00000
175 0.9937 -0.00000
176 1.0914 -0.00000
177 1.1457 -0.00000
178 1.2797 -0.00000
179 1.5252 -0.00000
180 1.5348 -0.00000
181 1.6284 -0.00000
182 1.6441 -0.00000
183 1.9760 -0.00000
184 1.9901 -0.00000
185 2.0480 -0.00000
186 2.1313 -0.00000
187 2.1842 -0.00000
188 2.2266 -0.00000
189 2.3141 -0.00000
190 2.3505 -0.00000
191 2.3798 -0.00000
192 2.3982 -0.00000
193 2.4492 -0.00000
194 2.4861 -0.00000
195 2.5417 -0.00000
196 2.7059 -0.00000
197 2.7212 -0.00000
198 2.7672 -0.00000
199 2.9130 -0.00000
200 2.9915 -0.00000
201 3.0874 -0.00000
202 3.0974 -0.00000
203 3.1067 -0.00000
204 3.1413 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6797 2.00000
2 -24.1697 2.00000
3 -24.0616 2.00000
4 -23.3966 2.00000
5 -22.9253 2.00000
6 -21.8969 2.00000
7 -21.6382 2.00000
8 -21.6350 2.00000
9 -21.6047 2.00000
10 -21.6020 2.00000
11 -21.5169 2.00000
12 -21.4974 2.00000
13 -20.9465 2.00000
14 -20.9442 2.00000
15 -20.9076 2.00000
16 -20.9044 2.00000
17 -20.6749 2.00000
18 -20.6672 2.00000
19 -20.6296 2.00000
20 -20.5490 2.00000
21 -20.4005 2.00000
22 -20.0767 2.00000
23 -14.8711 2.00000
24 -11.9166 2.00000
25 -11.9102 2.00000
26 -11.2739 2.00000
27 -11.2599 2.00000
28 -11.0306 2.00000
29 -11.0233 2.00000
30 -10.9098 2.00000
31 -10.9036 2.00000
32 -10.7273 2.00000
33 -10.7093 2.00000
34 -10.5957 2.00000
35 -10.5620 2.00000
36 -10.3823 2.00000
37 -10.3753 2.00000
38 -10.3416 2.00000
39 -10.3347 2.00000
40 -9.7896 2.00000
41 -9.7622 2.00000
42 -9.6534 2.00000
43 -9.6427 2.00000
44 -9.5962 2.00000
45 -9.4818 2.00000
46 -9.4762 2.00000
47 -9.4466 2.00000
48 -9.3645 2.00000
49 -9.2679 2.00000
50 -8.7546 2.00000
51 -8.7141 2.00000
52 -8.5877 2.00000
53 -8.5489 2.00000
54 -8.5290 2.00000
55 -8.4449 2.00000
56 -8.2779 2.00000
57 -8.1094 2.00000
58 -7.7228 2.00000
59 -7.6598 2.00000
60 -7.6241 2.00000
61 -7.6094 2.00000
62 -7.5210 2.00000
63 -7.4197 2.00000
64 -7.2787 2.00000
65 -7.0296 2.00000
66 -6.9511 2.00000
67 -6.8429 2.00000
68 -6.7658 2.00000
69 -6.7295 2.00000
70 -6.5948 2.00000
71 -6.5111 2.00000
72 -6.4205 2.00000
73 -6.3111 2.00000
74 -6.1907 2.00000
75 -6.1191 2.00000
76 -6.0503 2.00000
77 -6.0285 2.00000
78 -5.9991 2.00000
79 -5.8590 2.00000
80 -5.8496 2.00000
81 -5.8461 2.00000
82 -5.7095 2.00000
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84 -5.5447 2.00000
85 -5.5406 2.00000
86 -5.4606 2.00000
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88 -5.4295 2.00000
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90 -5.3283 2.00000
91 -5.3041 2.00000
92 -5.2554 2.00000
93 -5.2031 2.00000
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95 -5.1158 2.00000
96 -5.0638 2.00000
97 -5.0391 2.00000
98 -5.0182 2.00000
99 -4.9803 2.00000
100 -4.9610 2.00000
101 -4.8838 2.00000
102 -4.8166 2.00000
103 -4.7792 2.00000
104 -4.7403 2.00000
105 -4.6438 2.00000
106 -4.6110 2.00000
107 -4.6008 2.00000
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114 -4.3324 2.00000
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118 -4.1484 2.00000
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120 -4.0548 2.00000
121 -4.0251 2.00000
122 -3.9934 2.00000
123 -3.9525 2.00000
124 -3.9299 2.00000
125 -3.8809 2.00000
126 -3.8411 2.00000
127 -3.8058 2.00000
128 -3.7641 2.00000
129 -3.6949 2.00000
130 -3.6238 2.00000
131 -3.4543 2.00000
132 -3.4183 2.00000
133 -3.3845 2.00000
134 -3.3784 2.00000
135 -3.3156 2.00000
136 -3.3091 2.00000
137 -3.2501 2.00000
138 -3.1775 2.00000
139 -3.1372 2.00000
140 -3.1113 2.00000
141 -3.0671 2.00000
142 -2.9952 2.00000
143 -2.9642 2.00000
144 -2.9053 2.00000
145 -2.6458 2.00000
146 -2.5598 2.00000
147 -2.4193 2.00000
148 -2.4152 2.00000
149 -2.3038 2.00000
150 -2.2885 2.00000
151 -2.2203 2.00000
152 -2.2174 2.00000
153 -2.1253 2.00000
154 -2.1169 2.00000
155 -1.9982 2.00000
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158 -1.9114 2.00000
159 -1.8853 2.00000
160 -1.8650 2.00000
161 -1.8106 2.00000
162 -1.7409 2.00000
163 -1.6672 2.00001
164 -0.9921 1.23439
165 0.3054 -0.00000
166 0.3200 -0.00000
167 0.7603 -0.00000
168 0.7693 -0.00000
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170 1.4842 -0.00000
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174 1.5853 -0.00000
175 1.6987 -0.00000
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204 3.5972 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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2 -24.1702 2.00000
3 -24.0614 2.00000
4 -23.3955 2.00000
5 -22.9262 2.00000
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159 -1.6251 2.00003
160 -1.3405 2.02296
161 -1.3278 2.02746
162 -1.0122 1.39448
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164 -0.9030 0.50878
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30303.98377-36074.29898 29889.87085 48.29706 70.22601 -2.35347
Hartree 34707.18260-29694.63329 33794.46612 7.46474 75.06702 13.41540
E(xc) -1328.21069 -1329.77532 -1327.54286 0.27685 -0.15080 -0.24814
Local -69269.14186 61501.81125-67905.80399 -54.37883 -151.81777 -19.26250
n-local 889.02935 908.04192 908.42525 -1.22821 0.48109 3.99367
augment -22.34950 -20.73820 -24.15729 -0.17197 0.24933 0.90621
Kinetic 4567.83874 4545.86288 4502.62571 -1.21605 6.05347 2.75116
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.1109387 -19.1730857 -17.5595681 -0.9564133 0.1083481 -0.7976565
in kB -5.4168087 -14.6052360 -13.3761273 -0.7285547 0.0825350 -0.6076206
external PRESSURE = -11.1327240 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.416E+02 0.111E+03 -.308E+02 0.469E+02 -.112E+03 0.355E+02 -.530E+01 0.894E+00 -.469E+01 -.379E-04 -.249E-03 -.493E-05
-.413E+02 0.110E+03 0.300E+02 0.466E+02 -.111E+03 -.347E+02 -.528E+01 0.923E+00 0.463E+01 -.131E-04 -.718E-04 0.242E-04
-.230E+02 -.126E+03 0.258E+02 0.275E+02 0.133E+03 -.263E+02 -.450E+01 -.645E+01 0.458E+00 0.446E-04 0.637E-03 0.135E-03
0.384E+02 -.845E+02 0.304E+02 -.436E+02 0.855E+02 -.348E+02 0.523E+01 -.993E+00 0.434E+01 0.205E-04 0.302E-03 0.119E-03
-.414E+02 0.111E+03 -.311E+02 0.467E+02 -.112E+03 0.358E+02 -.529E+01 0.849E+00 -.469E+01 -.827E-05 -.787E-04 -.303E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.883E+00 0.470E+01 -.434E-06 -.256E-03 -.202E-04
0.326E+02 -.859E+02 -.315E+02 -.374E+02 0.869E+02 0.359E+02 0.484E+01 -.102E+01 -.436E+01 -.164E-03 0.279E-03 0.154E-03
-.416E+02 0.111E+03 -.310E+02 0.469E+02 -.112E+03 0.357E+02 -.530E+01 0.865E+00 -.470E+01 -.166E-04 -.254E-03 0.937E-05
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.867E+00 0.465E+01 0.525E-05 -.733E-04 0.452E-06
0.259E+01 -.565E+02 0.189E+01 -.260E+01 0.504E+02 -.236E+01 -.484E-01 0.647E+01 0.498E+00 0.350E-04 -.144E-02 -.778E-04
0.267E+02 -.595E+03 -.575E+02 -.318E+02 0.609E+03 0.573E+02 0.513E+01 -.138E+02 0.247E+00 0.153E-03 0.127E-02 0.374E-03
-.209E+03 -.822E+03 -.508E+02 0.254E+03 0.837E+03 0.422E+02 -.446E+02 -.147E+02 0.857E+01 -.331E-02 0.312E-02 -.274E-02
0.125E+03 -.865E+03 0.336E+03 -.142E+03 0.883E+03 -.374E+03 0.172E+02 -.178E+02 0.374E+02 0.174E-02 0.210E-02 0.409E-02
0.420E+02 -.804E+03 -.322E+03 -.521E+02 0.818E+03 0.366E+03 0.101E+02 -.139E+02 -.442E+02 -.159E-02 0.275E-02 -.530E-02
0.189E+03 -.756E+03 -.328E+02 -.212E+03 0.766E+03 0.401E+02 0.228E+02 -.104E+02 -.728E+01 0.352E-02 0.493E-02 0.199E-02
0.119E+02 -.816E+03 -.243E+02 -.125E+02 0.862E+03 0.276E+02 0.650E+00 -.454E+02 -.331E+01 -.108E-05 -.462E-02 -.258E-03
-.239E+03 -.698E+03 0.231E+03 0.272E+03 0.701E+03 -.246E+03 -.325E+02 -.329E+01 0.149E+02 -.996E-03 0.485E-02 0.602E-02
-----------------------------------------------------------------------------------------------
-.768E+02 0.711E+02 0.369E+02 0.171E-12 0.193E-11 -.568E-13 0.769E+02 -.712E+02 -.368E+02 -.145E-02 0.428E-01 0.260E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51063 7.79896 0.67810 0.001889 0.001255 -0.001648
6.51539 9.75721 4.81570 -0.000650 0.001478 0.003945
0.76279 7.79136 2.08699 0.002760 -0.000097 0.003670
0.76441 9.71488 3.44451 0.007888 0.005517 0.009720
6.59249 13.74517 4.76378 0.037036 0.005125 0.013309
0.79835 13.62345 3.30641 -0.005946 -0.013842 -0.027601
6.50102 11.62346 0.71839 0.004307 0.006118 -0.011524
6.48224 5.82454 4.79281 0.001461 -0.000002 0.002893
0.76365 11.61774 2.08882 0.004326 -0.003494 -0.000207
0.73296 5.80475 3.39899 0.002361 -0.000869 0.001090
2.69206 16.69340 5.60920 0.072351 -0.024760 -0.004247
6.51450 7.80562 6.12493 0.002226 0.000317 -0.000310
6.51097 9.73980 10.17391 0.007599 0.000365 -0.010506
0.76569 7.84081 7.52791 0.005050 0.007382 0.000612
0.77166 9.83376 8.80973 0.002073 0.007127 -0.016879
6.53103 13.61617 10.30727 -0.002278 0.002392 0.006678
0.79280 13.76189 8.89368 0.005381 -0.085501 0.027270
6.52289 11.75921 6.07400 0.001877 0.013620 -0.002507
6.48276 5.80690 10.21494 0.003482 0.000213 0.000555
0.77647 11.82291 7.48310 0.005979 0.004416 -0.003949
0.73707 5.83712 8.83183 0.004993 0.005536 -0.002969
2.67866 7.79982 0.67906 0.000703 -0.004334 -0.002144
2.68236 9.75908 4.81108 0.004285 -0.019651 0.004306
4.59484 7.80360 2.08612 0.000104 0.003818 0.005930
4.60168 9.72582 3.44946 -0.002328 0.009727 0.003901
2.70411 13.70525 4.71156 -0.007778 -0.014301 0.025472
4.65948 13.71742 3.37163 0.021968 -0.001641 0.003905
2.70947 11.62063 0.74499 0.006066 -0.000665 -0.004033
2.64789 5.81847 4.79111 0.001373 0.009089 0.003548
4.61842 11.67076 2.15269 0.015682 0.012325 -0.001943
4.56573 5.81735 3.40153 -0.000434 -0.003160 0.000258
2.67539 7.80298 6.11897 0.002281 0.002597 -0.003800
2.68937 9.74561 10.18372 -0.002177 -0.004196 -0.003987
4.59306 7.81882 7.51637 -0.001812 0.004346 -0.001286
4.59818 9.79683 8.80312 -0.000152 0.012636 -0.009172
2.71114 13.60268 10.33276 0.008364 -0.011724 0.017331
4.60424 13.71843 8.87401 -0.007384 -0.010850 0.007176
2.69342 11.75908 6.07196 0.001447 -0.039900 0.007968
2.65314 5.80679 10.21646 0.001089 0.000350 0.001593
4.60707 11.77823 7.48716 -0.000846 0.008565 0.002463
4.56718 5.82474 8.82806 0.001198 0.002133 -0.001370
4.50987 16.78959 8.07518 -0.006500 0.004565 -0.017334
2.58139 14.99173 5.68188 -0.029148 0.076223 0.046436
0.86582 14.92963 2.25834 -0.002267 0.015632 -0.013230
2.56625 4.51266 5.85603 0.001550 0.008616 0.002428
0.64821 4.49446 2.33997 0.002397 -0.000310 -0.001078
2.78962 14.92619 0.50771 -0.008721 0.003810 0.010487
0.84075 15.30638 8.45930 -0.013302 0.169568 -0.153470
2.56608 4.50255 0.44504 0.002767 -0.000881 0.002236
0.65111 4.55766 7.73638 0.002563 0.001092 -0.001215
6.70570 14.96510 5.84741 0.004328 -0.054197 0.006319
4.72723 14.97716 2.27414 0.014036 0.001231 -0.034271
6.39580 4.52135 5.86035 0.002697 -0.003603 0.000500
4.48305 4.50958 2.33928 0.002282 -0.004400 -0.001004
6.60068 14.94410 0.47887 -0.006859 0.013936 0.013376
4.55835 15.12488 8.06483 -0.058814 0.027394 -0.005450
6.39772 4.50246 0.44319 0.002189 -0.001942 0.001081
4.48137 4.53818 7.74112 0.003807 -0.000993 -0.000360
0.09676 15.05187 1.61482 0.000039 -0.003944 0.001632
7.15556 4.43972 6.51319 0.000209 -0.001719 -0.001021
1.40684 4.40412 1.68843 0.000652 -0.000016 0.001542
2.02005 15.04816 1.15740 -0.002396 0.004437 0.001959
0.84803 15.85344 7.61545 0.117377 -0.048677 0.039533
7.15646 4.40887 1.09433 0.000384 -0.000799 -0.002002
1.41407 4.45874 7.08930 0.000151 0.003038 0.002323
7.28322 15.76079 5.76131 -0.014678 0.026983 -0.017224
3.94518 15.08491 1.64395 0.005058 0.012414 -0.001459
3.32525 4.42527 6.50848 0.000805 0.004909 -0.002843
5.24165 4.41760 1.68781 0.000166 -0.001629 0.000235
5.84257 15.06041 1.14543 -0.002074 0.001429 0.003446
3.32468 4.41302 1.09687 0.000627 -0.000866 -0.001373
5.24250 4.44734 7.09069 0.001047 -0.001164 0.002599
3.35674 19.06332 7.07624 -0.054833 0.384754 0.027787
3.39770 17.44981 6.99685 -0.061438 -0.009716 0.008776
6.01341 17.24059 7.79679 0.011144 0.074032 -0.021545
2.04033 17.29442 4.25347 -0.091624 0.053273 0.098512
4.18234 17.20266 9.58429 -0.018425 -0.013407 0.019115
1.08053 16.76458 6.34701 -0.044238 -0.074556 0.038948
3.34633 20.05103 7.15002 0.007534 -0.295883 -0.013499
4.23424 16.70070 4.90681 0.025696 -0.256091 -0.084400
-----------------------------------------------------------------------------------
total drift: 0.026184 -0.021413 0.076949
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9840642606 eV
energy without entropy= -445.9057685339 energy(sigma->0) = -445.95796569
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.930 0.062 1.715
3 0.725 0.925 0.057 1.707
4 0.723 0.934 0.062 1.720
5 0.705 0.918 0.172 1.795
6 0.714 0.920 0.153 1.787
7 0.727 0.939 0.059 1.725
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.596 0.891 0.457 1.944
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.921 0.056 1.703
15 0.723 0.916 0.059 1.699
16 0.719 0.903 0.153 1.775
17 0.709 0.908 0.187 1.803
18 0.727 0.918 0.055 1.701
19 0.706 0.917 0.149 1.773
20 0.727 0.910 0.054 1.691
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.929 0.061 1.713
24 0.725 0.924 0.057 1.706
25 0.723 0.934 0.063 1.720
26 0.706 0.928 0.185 1.819
27 0.714 0.905 0.153 1.772
28 0.727 0.939 0.059 1.725
29 0.706 0.914 0.148 1.769
30 0.728 0.929 0.058 1.715
31 0.707 0.915 0.148 1.770
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.707
36 0.719 0.905 0.154 1.778
37 0.707 0.903 0.176 1.787
38 0.727 0.920 0.056 1.703
39 0.706 0.917 0.149 1.773
40 0.725 0.916 0.055 1.696
41 0.706 0.915 0.149 1.770
42 0.629 0.952 0.482 2.063
43 1.243 2.954 0.006 4.203
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.937 0.009 4.194
48 1.241 2.955 0.008 4.203
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.947 0.009 4.199
52 1.247 2.940 0.009 4.196
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.238 2.966 0.005 4.209
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.136 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 0.135 0.006 0.000 0.141
63 0.132 0.006 0.000 0.138
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.141 0.006 0.000 0.147
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.134 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.129 0.007 0.000 0.136
74 1.009 2.076 0.006 3.091
75 1.475 3.749 0.006 5.229
76 1.473 3.751 0.005 5.229
77 1.474 3.749 0.006 5.229
78 1.471 3.741 0.003 5.215
79 1.471 3.737 0.006 5.215
80 1.476 3.729 0.004 5.209
--------------------------------------------------
tot 61.80 110.34 5.04 177.18
total amount of memory used by VASP MPI-rank0 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. 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): 764.607
User time (sec): 762.699
System time (sec): 1.908
Elapsed time (sec): 764.957
Maximum memory used (kb): 1591880.
Average memory used (kb): N/A
Minor page faults: 179970
Major page faults: 0
Voluntary context switches: 9192