iterations/neb0_image04_iter14_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 11:09:05
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.857 0.541 0.436- 51 1.65 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.35 26 2.36
7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.338 0.658 0.523- 76 1.57 78 1.63 43 1.67 74 1.72
12 0.849 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.37
16 0.850 0.537 0.950- 55 1.68 17 2.34 7 2.35 37 2.37
17 0.098 0.540 0.825- 48 1.70 16 2.34 36 2.37 20 2.39
18 0.850 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 0.099 0.465 0.692- 15 2.37 18 2.37 38 2.38 17 2.39
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.33 23 2.36 24 2.36 2 2.36
26 0.353 0.539 0.433- 43 1.65 6 2.36 27 2.36 38 2.38
27 0.606 0.539 0.309- 52 1.68 26 2.36 30 2.36 5 2.36
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.601 0.459 0.196- 25 2.33 7 2.36 27 2.36 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.350 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37
37 0.598 0.540 0.823- 56 1.64 36 2.36 16 2.37 40 2.39
38 0.350 0.463 0.563- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.603 0.660 0.742- 77 1.60 75 1.60 56 1.64 74 1.71
43 0.353 0.593 0.521- 26 1.65 11 1.67
44 0.112 0.589 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.122 0.600 0.756- 63 0.95 17 1.70
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.00 21 1.69
51 0.853 0.594 0.526- 66 0.98 5 1.65
52 0.615 0.590 0.210- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.02 16 1.68
56 0.593 0.595 0.743- 42 1.64 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.043 0.626 0.725- 48 0.95
64 0.933 0.174 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.00
66 0.945 0.621 0.524- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.174 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.02
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.446 0.740 0.646- 79 1.17
74 0.463 0.687 0.637- 42 1.71 11 1.72
75 0.803 0.675 0.721- 42 1.60
76 0.355 0.680 0.387- 11 1.57
77 0.553 0.681 0.877- 42 1.60
78 0.133 0.668 0.558- 11 1.63
79 0.428 0.785 0.666- 73 1.17
80 0.575 0.746 0.517-
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)
0.848442290 0.307172820 0.062906320
0.848900160 0.385155130 0.444646770
0.098331770 0.307054740 0.192975310
0.098587760 0.383188720 0.317775000
0.856596160 0.541492370 0.436269990
0.103127870 0.537346810 0.306916450
0.848068290 0.458439420 0.065765320
0.844846180 0.229330230 0.442127280
0.099156120 0.458325820 0.192652390
0.094772080 0.228611220 0.313972730
0.337697280 0.658428430 0.523397060
0.848697970 0.307719140 0.564478820
0.849168080 0.383757200 0.939083780
0.098561470 0.308263220 0.693954730
0.099589910 0.386451640 0.812336340
0.849559100 0.536902960 0.950024730
0.098421280 0.539709280 0.825191990
0.850336330 0.464026400 0.561790860
0.844906150 0.228551420 0.942696080
0.099439350 0.464570840 0.691776560
0.094941840 0.229500370 0.814897520
0.348350060 0.307160850 0.062999690
0.349168260 0.384726820 0.444048370
0.598422640 0.307218270 0.192874150
0.599325240 0.383392370 0.317694210
0.353109780 0.539247520 0.433437260
0.606111640 0.538891900 0.309273530
0.351033660 0.458317480 0.066921500
0.344837540 0.229091370 0.442017280
0.600513770 0.459316720 0.195586150
0.594878010 0.228728050 0.313918920
0.348293120 0.307454110 0.564421480
0.349672530 0.383785180 0.939458430
0.598474900 0.307921800 0.693466180
0.599351030 0.385845020 0.812184540
0.350158260 0.536698130 0.951332330
0.598206410 0.540071270 0.822754680
0.350103270 0.463145260 0.562666890
0.344864630 0.228543510 0.942799050
0.600313490 0.464192600 0.691911110
0.594831420 0.229313810 0.814887300
0.602709920 0.660028620 0.741998470
0.352679720 0.592586310 0.521276770
0.112161320 0.589484490 0.211334710
0.333897500 0.177855180 0.541118130
0.083678190 0.176980890 0.215969620
0.361856720 0.588869850 0.046208040
0.121793430 0.599672830 0.755996070
0.333778740 0.177031480 0.041118240
0.083983990 0.178733900 0.714506250
0.853361970 0.594190030 0.526496490
0.614848620 0.589784790 0.210184270
0.833789800 0.178167040 0.541442350
0.583987160 0.177119670 0.215849860
0.862324100 0.589437560 0.043930080
0.592706010 0.595183960 0.742624900
0.833931590 0.177054310 0.041054560
0.583814700 0.178471720 0.714703020
0.012295800 0.593613060 0.151112850
0.932994280 0.174811740 0.601591010
0.182657320 0.173398000 0.155877410
0.262048700 0.593582590 0.106364050
0.043071980 0.625574600 0.725275380
0.932828080 0.173515990 0.101258130
0.183367380 0.175126080 0.654595710
0.945352340 0.621273470 0.524388840
0.513527750 0.593946810 0.150813480
0.432959700 0.174468530 0.601334780
0.682892220 0.173540430 0.155677850
0.762611050 0.593598140 0.104877810
0.432788290 0.173484830 0.101207810
0.683131660 0.175020510 0.654672610
0.446250630 0.740098920 0.646118410
0.463299830 0.687129070 0.636555910
0.803368590 0.675401490 0.720955540
0.354912940 0.679588640 0.387355570
0.552971950 0.680688650 0.876562830
0.132901450 0.667909670 0.558123040
0.427574900 0.785210300 0.666447640
0.574765260 0.745739970 0.516983750
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)
0.84844229 0.30717282 0.06290632
0.84890016 0.38515513 0.44464677
0.09833177 0.30705474 0.19297531
0.09858776 0.38318872 0.31777500
0.85659616 0.54149237 0.43626999
0.10312787 0.53734681 0.30691645
0.84806829 0.45843942 0.06576532
0.84484618 0.22933023 0.44212728
0.09915612 0.45832582 0.19265239
0.09477208 0.22861122 0.31397273
0.33769728 0.65842843 0.52339706
0.84869797 0.30771914 0.56447882
0.84916808 0.38375720 0.93908378
0.09856147 0.30826322 0.69395473
0.09958991 0.38645164 0.81233634
0.84955910 0.53690296 0.95002473
0.09842128 0.53970928 0.82519199
0.85033633 0.46402640 0.56179086
0.84490615 0.22855142 0.94269608
0.09943935 0.46457084 0.69177656
0.09494184 0.22950037 0.81489752
0.34835006 0.30716085 0.06299969
0.34916826 0.38472682 0.44404837
0.59842264 0.30721827 0.19287415
0.59932524 0.38339237 0.31769421
0.35310978 0.53924752 0.43343726
0.60611164 0.53889190 0.30927353
0.35103366 0.45831748 0.06692150
0.34483754 0.22909137 0.44201728
0.60051377 0.45931672 0.19558615
0.59487801 0.22872805 0.31391892
0.34829312 0.30745411 0.56442148
0.34967253 0.38378518 0.93945843
0.59847490 0.30792180 0.69346618
0.59935103 0.38584502 0.81218454
0.35015826 0.53669813 0.95133233
0.59820641 0.54007127 0.82275468
0.35010327 0.46314526 0.56266689
0.34486463 0.22854351 0.94279905
0.60031349 0.46419260 0.69191111
0.59483142 0.22931381 0.81488730
0.60270992 0.66002862 0.74199847
0.35267972 0.59258631 0.52127677
0.11216132 0.58948449 0.21133471
0.33389750 0.17785518 0.54111813
0.08367819 0.17698089 0.21596962
0.36185672 0.58886985 0.04620804
0.12179343 0.59967283 0.75599607
0.33377874 0.17703148 0.04111824
0.08398399 0.17873390 0.71450625
0.85336197 0.59419003 0.52649649
0.61484862 0.58978479 0.21018427
0.83378980 0.17816704 0.54144235
0.58398716 0.17711967 0.21584986
0.86232410 0.58943756 0.04393008
0.59270601 0.59518396 0.74262490
0.83393159 0.17705431 0.04105456
0.58381470 0.17847172 0.71470302
0.01229580 0.59361306 0.15111285
0.93299428 0.17481174 0.60159101
0.18265732 0.17339800 0.15587741
0.26204870 0.59358259 0.10636405
0.04307198 0.62557460 0.72527538
0.93282808 0.17351599 0.10125813
0.18336738 0.17512608 0.65459571
0.94535234 0.62127347 0.52438884
0.51352775 0.59394681 0.15081348
0.43295970 0.17446853 0.60133478
0.68289222 0.17354043 0.15567785
0.76261105 0.59359814 0.10487781
0.43278829 0.17348483 0.10120781
0.68313166 0.17502051 0.65467261
0.44625063 0.74009892 0.64611841
0.46329983 0.68712907 0.63655591
0.80336859 0.67540149 0.72095554
0.35491294 0.67958864 0.38735557
0.55297195 0.68068865 0.87656283
0.13290145 0.66790967 0.55812304
0.42757490 0.78521030 0.66644764
0.57476526 0.74573997 0.51698375
position of ions in cartesian coordinates (Angst):
6.50169811 7.77952027 0.68173215
6.50520682 9.75451585 4.81875265
0.75352619 7.77652976 2.09132361
0.75548786 9.70471416 3.44381030
6.56418203 13.71394406 4.72797131
0.79027918 13.60895278 3.32613337
6.49883211 11.61052844 0.71271587
6.47414076 5.80806327 4.79144829
0.75984326 11.60765138 2.08782404
0.72624793 5.78985348 3.40260411
2.58780803 16.67549010 5.67219002
6.50365741 7.79335648 6.11740374
6.50725991 9.71911160 10.17709509
0.75528640 7.80713596 7.52056784
0.76316744 9.78735152 8.80350012
6.51025634 13.59771175 10.29566501
0.75421211 13.66878517 8.94282015
6.51621233 11.75202541 6.08827362
6.47460032 5.78833897 10.21624252
0.76201368 11.76581401 7.49696244
0.72754881 5.81237227 8.83125630
2.66944134 7.77921712 0.68274402
2.67571129 9.74366839 4.81226764
4.58577253 7.78067135 2.09022731
4.59268925 9.70987184 3.44293475
2.70591556 13.65709054 4.69727228
4.64469411 13.64808404 3.35167766
2.69000604 11.60744016 0.72524570
2.64252455 5.80201385 4.79025619
4.60179707 11.63274711 2.11961796
4.55860968 5.79281234 3.40202095
2.66900501 7.78664428 6.11678233
2.67957556 9.71982023 10.18115527
4.58617301 7.79848909 7.51527329
4.59288688 9.77198815 8.80185503
2.68329776 13.59252418 10.30983581
4.58411554 13.67795300 8.91640638
2.68287637 11.72970948 6.09776738
2.64273215 5.78813864 10.21735843
4.60026231 11.75623463 7.49842060
4.55825265 5.80764741 8.83114554
4.61862639 16.71601684 8.04123034
2.70261996 15.00795940 5.64921189
0.85950341 14.92940209 2.29028920
2.55868993 4.50439586 5.86423787
0.64123434 4.48225342 2.34051892
2.77294423 14.91383560 0.50076854
0.93331523 15.18743403 8.19292597
2.55777986 4.48353467 0.44560906
0.64357771 4.52665050 7.74329000
6.53939811 15.04857554 5.70577935
4.71164646 14.93700755 2.27782158
6.38941462 4.51229409 5.86775152
4.47515201 4.48576819 2.33922105
6.60807581 14.92821353 0.47608170
4.54196543 15.07374801 8.04801912
6.39050117 4.48411287 0.44491894
4.47383043 4.52001048 7.74542245
0.09422394 15.03396308 1.63764924
7.14962847 4.42731709 6.51959819
1.39972131 4.39151243 1.68928402
2.00810539 15.03319139 1.15269486
0.33006489 15.84342743 7.85999786
7.14835486 4.39450067 1.09736068
1.40516257 4.43527813 7.09402390
7.24432952 15.73449616 5.68293820
3.93521450 15.04241570 1.63440489
3.31781348 4.41862488 6.51682136
5.23307137 4.39511964 1.68712134
5.84396474 15.03358521 1.13658810
3.31649995 4.39371150 1.09681535
5.23490622 4.43260444 7.09485729
3.41966320 18.74389327 7.00215320
3.55031293 17.40236825 6.89852190
6.15629384 17.10535322 7.81318264
2.71973335 17.21139781 4.19787302
4.23747935 17.23925689 9.49953930
1.01843710 16.91561388 6.04852450
3.27654922 19.88639310 7.22246635
4.40448366 18.88675963 5.60268731
--------------------------------------------------------------------------------------------------------
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 810234. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9219. 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 2363
Maximum index for augmentation-charges 4209 (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) : 0.2088430E+04 (-0.1160659E+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 = 22692.72339472
-Hartree energ DENC = -36879.69260499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.55345207
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02363166
eigenvalues EBANDS = -534.26531342
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.42991292 eV
energy without entropy = 2088.40628126 energy(sigma->0) = 2088.42203570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2228690E+04 (-0.2136990E+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 = 22692.72339472
-Hartree energ DENC = -36879.69260499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.55345207
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00427665
eigenvalues EBANDS = -2762.92711953
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.25980150 eV
energy without entropy = -140.25552485 energy(sigma->0) = -140.25837595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3249353E+03 (-0.3214144E+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 = 22692.72339472
-Hartree energ DENC = -36879.69260499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.55345207
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03119223
eigenvalues EBANDS = -3087.83546668
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.19506424 eV
energy without entropy = -465.16387201 energy(sigma->0) = -465.18466683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1227647E+02 (-0.1223286E+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 = 22692.72339472
-Hartree energ DENC = -36879.69260499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.55345207
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03139829
eigenvalues EBANDS = -3100.11173303
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.47153665 eV
energy without entropy = -477.44013836 energy(sigma->0) = -477.46107055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4489243E+00 (-0.4487096E+00)
number of electron 325.9999997 magnetization
augmentation part 12.2542201 magnetization
Broyden mixing:
rms(total) = 0.42795E+01 rms(broyden)= 0.42763E+01
rms(prec ) = 0.44783E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.72339472
-Hartree energ DENC = -36879.69260499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.55345207
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03144026
eigenvalues EBANDS = -3100.56061532
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.92046091 eV
energy without entropy = -477.88902064 energy(sigma->0) = -477.90998082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3021418E+02 (-0.1463761E+02)
number of electron 325.9999912 magnetization
augmentation part 8.4210904 magnetization
Broyden mixing:
rms(total) = 0.36779E+01 rms(broyden)= 0.36753E+01
rms(prec ) = 0.39460E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6107
0.6107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.72339472
-Hartree energ DENC = -37273.81692109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.24253244
PAW double counting = 19882.51314093 -19213.77460179
entropy T*S EENTRO = -0.01090399
eigenvalues EBANDS = -2696.46479298
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.70627756 eV
energy without entropy = -447.69537357 energy(sigma->0) = -447.70264290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.5132843E+01 (-0.1521922E+02)
number of electron 326.0000023 magnetization
augmentation part 9.4528148 magnetization
Broyden mixing:
rms(total) = 0.20260E+01 rms(broyden)= 0.20227E+01
rms(prec ) = 0.21467E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7906
1.1617 0.4194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.72339472
-Hartree energ DENC = -37300.37527553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.09516937
PAW double counting = 24112.27397604 -23442.14564285
entropy T*S EENTRO = -0.02491558
eigenvalues EBANDS = -2676.26770053
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.83912017 eV
energy without entropy = -452.81420459 energy(sigma->0) = -452.83081498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.6194423E+01 (-0.9329617E+00)
number of electron 326.0000021 magnetization
augmentation part 9.5123140 magnetization
Broyden mixing:
rms(total) = 0.12631E+01 rms(broyden)= 0.12628E+01
rms(prec ) = 0.13760E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1735
0.4776 0.9600 2.0830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.72339472
-Hartree energ DENC = -37341.09980125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.44186084
PAW double counting = 29260.42307006 -28590.97076028
entropy T*S EENTRO = 0.01554019
eigenvalues EBANDS = -2633.05987590
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.64469742 eV
energy without entropy = -446.66023760 energy(sigma->0) = -446.64987748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1044521E+00 (-0.2963503E+01)
number of electron 325.9999922 magnetization
augmentation part 8.2117182 magnetization
Broyden mixing:
rms(total) = 0.19735E+01 rms(broyden)= 0.19668E+01
rms(prec ) = 0.22046E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9332
1.9972 1.0239 0.4111 0.3006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.72339472
-Hartree energ DENC = -37360.80566285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.40730372
PAW double counting = 35031.42395942 -34363.05444687
entropy T*S EENTRO = 0.04238834
eigenvalues EBANDS = -2618.36796016
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.74914948 eV
energy without entropy = -446.79153782 energy(sigma->0) = -446.76327893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.2147359E+01 (-0.2577506E+01)
number of electron 325.9999977 magnetization
augmentation part 8.9969638 magnetization
Broyden mixing:
rms(total) = 0.90353E+00 rms(broyden)= 0.89647E+00
rms(prec ) = 0.95978E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8000
1.9953 1.0218 0.4392 0.2719 0.2719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.72339472
-Hartree energ DENC = -37366.48005588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.58501265
PAW double counting = 34835.33078006 -34166.40504927
entropy T*S EENTRO = 0.01338612
eigenvalues EBANDS = -2610.25113330
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.60179069 eV
energy without entropy = -444.61517682 energy(sigma->0) = -444.60625274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.4340123E+00 (-0.7585905E-01)
number of electron 325.9999973 magnetization
augmentation part 9.0417039 magnetization
Broyden mixing:
rms(total) = 0.87450E+00 rms(broyden)= 0.87385E+00
rms(prec ) = 0.92804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7577
1.9912 0.9982 0.3999 0.3999 0.3989 0.3583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.72339472
-Hartree energ DENC = -37366.73086153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.70491957
PAW double counting = 34842.51289186 -34173.58551039
entropy T*S EENTRO = 0.05003417
eigenvalues EBANDS = -2609.72452105
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16777844 eV
energy without entropy = -444.21781261 energy(sigma->0) = -444.18445650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.2863897E+00 (-0.3410977E-01)
number of electron 325.9999974 magnetization
augmentation part 9.0132881 magnetization
Broyden mixing:
rms(total) = 0.56622E+00 rms(broyden)= 0.56449E+00
rms(prec ) = 0.61011E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7710
1.9799 0.9444 0.6649 0.6649 0.4887 0.3270 0.3270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.72339472
-Hartree energ DENC = -37369.36801520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.92799284
PAW double counting = 34767.57432521 -34098.64918787
entropy T*S EENTRO = -0.05625975
eigenvalues EBANDS = -2606.91551290
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.88138874 eV
energy without entropy = -443.82512900 energy(sigma->0) = -443.86263550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.3964947E-01 (-0.2916942E+00)
number of electron 325.9999966 magnetization
augmentation part 8.8796716 magnetization
Broyden mixing:
rms(total) = 0.97276E+00 rms(broyden)= 0.96414E+00
rms(prec ) = 0.10286E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7397
1.9786 0.4792 0.4792 0.7809 0.6397 0.6397 0.5841 0.3364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.72339472
-Hartree energ DENC = -37373.34911085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.32666505
PAW double counting = 34643.79636599 -33974.78129966
entropy T*S EENTRO = -0.05621147
eigenvalues EBANDS = -2603.38341725
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.84173928 eV
energy without entropy = -443.78552781 energy(sigma->0) = -443.82300212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.8864384E-01 (-0.7859242E+00)
number of electron 325.9999978 magnetization
augmentation part 9.0433455 magnetization
Broyden mixing:
rms(total) = 0.70234E+00 rms(broyden)= 0.68818E+00
rms(prec ) = 0.73396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9131
2.1817 2.1817 0.9086 0.9086 0.4442 0.4442 0.4053 0.3720 0.3720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.72339472
-Hartree energ DENC = -37375.10918456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.43069144
PAW double counting = 34691.77032480 -34022.57451555
entropy T*S EENTRO = 0.02038186
eigenvalues EBANDS = -2601.89606235
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.75309543 eV
energy without entropy = -443.77347730 energy(sigma->0) = -443.75988939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.8818159E-01 (-0.5693610E+00)
number of electron 325.9999996 magnetization
augmentation part 9.2349295 magnetization
Broyden mixing:
rms(total) = 0.66944E+00 rms(broyden)= 0.65956E+00
rms(prec ) = 0.69897E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8105
2.0593 2.0593 0.8555 0.8555 0.3761 0.3761 0.4567 0.4567 0.4271 0.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.72339472
-Hartree energ DENC = -37379.41943835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.85532413
PAW double counting = 34323.21605261 -33653.71553066
entropy T*S EENTRO = -0.05795148
eigenvalues EBANDS = -2598.32500220
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.84127702 eV
energy without entropy = -443.78332554 energy(sigma->0) = -443.82195986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.1809440E+00 (-0.2186316E-01)
number of electron 325.9999987 magnetization
augmentation part 9.1577470 magnetization
Broyden mixing:
rms(total) = 0.67659E+00 rms(broyden)= 0.67565E+00
rms(prec ) = 0.70877E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7679
1.9631 1.9631 0.8837 0.8837 0.4281 0.4262 0.4262 0.3967 0.3967 0.3398
0.3398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.72339472
-Hartree energ DENC = -37378.52740581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.91352860
PAW double counting = 34393.77333658 -33724.30302750
entropy T*S EENTRO = -0.05572634
eigenvalues EBANDS = -2599.06630744
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.66033299 eV
energy without entropy = -443.60460666 energy(sigma->0) = -443.64175755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.1718316E+00 (-0.7995513E-02)
number of electron 325.9999989 magnetization
augmentation part 9.1869601 magnetization
Broyden mixing:
rms(total) = 0.40749E+00 rms(broyden)= 0.40643E+00
rms(prec ) = 0.42963E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8339
2.2410 1.7013 0.8505 0.8505 0.9404 0.7343 0.7343 0.3698 0.3698 0.4101
0.4023 0.4023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.72339472
-Hartree energ DENC = -37378.24622517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.91517457
PAW double counting = 34482.71602777 -33813.24157990
entropy T*S EENTRO = -0.09191159
eigenvalues EBANDS = -2599.14525598
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.48850136 eV
energy without entropy = -443.39658978 energy(sigma->0) = -443.45786417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) :-0.3451317E-01 (-0.8517944E-01)
number of electron 325.9999983 magnetization
augmentation part 9.1344427 magnetization
Broyden mixing:
rms(total) = 0.27506E+00 rms(broyden)= 0.26424E+00
rms(prec ) = 0.28469E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8454
2.4500 1.4864 1.3127 0.8090 0.8090 0.7489 0.7489 0.3677 0.3677 0.6646
0.4399 0.3929 0.3929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.72339472
-Hartree energ DENC = -37376.77523423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95377529
PAW double counting = 34640.76610467 -33971.23792229
entropy T*S EENTRO = -0.04561329
eigenvalues EBANDS = -2600.78939360
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.52301453 eV
energy without entropy = -443.47740124 energy(sigma->0) = -443.50781010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.4372167E-01 (-0.1316435E-01)
number of electron 325.9999985 magnetization
augmentation part 9.1555688 magnetization
Broyden mixing:
rms(total) = 0.13765E+00 rms(broyden)= 0.13483E+00
rms(prec ) = 0.14153E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8646
2.3552 1.8813 1.0829 1.0829 0.9432 0.9432 0.6453 0.6453 0.3675 0.3675
0.5587 0.4427 0.3941 0.3941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.72339472
-Hartree energ DENC = -37377.15269319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97166620
PAW double counting = 34640.97032030 -33971.42356060
entropy T*S EENTRO = -0.08802835
eigenvalues EBANDS = -2600.44970948
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.56673621 eV
energy without entropy = -443.47870785 energy(sigma->0) = -443.53739342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3697647E-02 (-0.4452697E-02)
number of electron 325.9999988 magnetization
augmentation part 9.1858533 magnetization
Broyden mixing:
rms(total) = 0.13512E+00 rms(broyden)= 0.13272E+00
rms(prec ) = 0.14306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8771
2.4211 1.4609 1.4609 1.3141 0.7227 0.7227 0.8516 0.8516 0.8626 0.3677
0.3677 0.5206 0.4420 0.3954 0.3954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.72339472
-Hartree energ DENC = -37376.86638975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.92831558
PAW double counting = 34640.49261623 -33970.92168529
entropy T*S EENTRO = -0.06198647
eigenvalues EBANDS = -2600.74657308
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.57043385 eV
energy without entropy = -443.50844738 energy(sigma->0) = -443.54977170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2036585E-02 (-0.1255459E-02)
number of electron 325.9999985 magnetization
augmentation part 9.1644420 magnetization
Broyden mixing:
rms(total) = 0.84430E-01 rms(broyden)= 0.84357E-01
rms(prec ) = 0.90158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9023
2.4354 1.7812 1.7812 1.0956 1.0956 0.7615 0.7615 0.7483 0.7483 0.3677
0.3677 0.6818 0.5833 0.4387 0.3945 0.3945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.72339472
-Hartree energ DENC = -37376.29166658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93881000
PAW double counting = 34660.91847492 -33991.33745127
entropy T*S EENTRO = -0.06550450
eigenvalues EBANDS = -2601.33632876
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.56839727 eV
energy without entropy = -443.50289277 energy(sigma->0) = -443.54656244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1208771E-02 (-0.3491643E-03)
number of electron 325.9999986 magnetization
augmentation part 9.1713926 magnetization
Broyden mixing:
rms(total) = 0.73798E-01 rms(broyden)= 0.73772E-01
rms(prec ) = 0.78461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9688
2.4976 2.0243 2.0243 1.2954 1.2954 0.9685 0.9685 0.7075 0.7075 0.3677
0.3677 0.7255 0.7255 0.5664 0.3947 0.3947 0.4384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.72339472
-Hartree energ DENC = -37376.07290166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94264114
PAW double counting = 34648.12905764 -33978.54113510
entropy T*S EENTRO = -0.06817643
eigenvalues EBANDS = -2601.56436055
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.56960604 eV
energy without entropy = -443.50142961 energy(sigma->0) = -443.54688056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2360361E-02 (-0.1749747E-03)
number of electron 325.9999986 magnetization
augmentation part 9.1697608 magnetization
Broyden mixing:
rms(total) = 0.46838E-01 rms(broyden)= 0.46628E-01
rms(prec ) = 0.49550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0158
2.5273 2.5273 2.4119 1.2806 1.2806 1.0969 0.7227 0.7227 0.3677 0.3677
0.7924 0.7924 0.7993 0.7993 0.5671 0.3947 0.3947 0.4384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.72339472
-Hartree energ DENC = -37375.55280078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94970037
PAW double counting = 34636.79482162 -33967.20880542
entropy T*S EENTRO = -0.07244955
eigenvalues EBANDS = -2602.08770157
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.57196640 eV
energy without entropy = -443.49951685 energy(sigma->0) = -443.54781655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.5819141E-02 (-0.6269518E-03)
number of electron 325.9999984 magnetization
augmentation part 9.1491206 magnetization
Broyden mixing:
rms(total) = 0.30058E-01 rms(broyden)= 0.29043E-01
rms(prec ) = 0.31314E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0110
2.6855 2.6855 2.1047 1.4748 1.4748 1.0435 0.7263 0.7263 0.8172 0.8172
0.8665 0.3677 0.3677 0.6396 0.6396 0.5432 0.3947 0.3947 0.4394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.72339472
-Hartree energ DENC = -37374.82756412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95162933
PAW double counting = 34621.10878714 -33951.52272498
entropy T*S EENTRO = -0.07617471
eigenvalues EBANDS = -2602.81700712
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.57778554 eV
energy without entropy = -443.50161083 energy(sigma->0) = -443.55239397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3505626E-02 (-0.7622325E-04)
number of electron 325.9999984 magnetization
augmentation part 9.1552181 magnetization
Broyden mixing:
rms(total) = 0.19065E-01 rms(broyden)= 0.19038E-01
rms(prec ) = 0.20408E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0641
2.8417 2.8417 2.3079 1.8307 1.8307 0.8882 0.8882 0.9275 0.9275 0.7156
0.7156 0.3677 0.3677 0.6746 0.6746 0.6914 0.5635 0.3947 0.3947 0.4386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.72339472
-Hartree energ DENC = -37374.63177006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94531123
PAW double counting = 34607.72737646 -33938.13977481
entropy T*S EENTRO = -0.07643814
eigenvalues EBANDS = -2603.01126476
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.58129117 eV
energy without entropy = -443.50485303 energy(sigma->0) = -443.55581179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1958355E-02 (-0.1585702E-03)
number of electron 325.9999984 magnetization
augmentation part 9.1473752 magnetization
Broyden mixing:
rms(total) = 0.64733E-01 rms(broyden)= 0.64396E-01
rms(prec ) = 0.68331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0953
3.9036 1.9913 1.9913 2.2983 2.0610 0.9467 0.9467 0.9740 0.9740 0.7187
0.7187 0.3677 0.3677 0.7827 0.7827 0.6965 0.6965 0.5554 0.4389 0.3947
0.3947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.72339472
-Hartree energ DENC = -37374.42399609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95938541
PAW double counting = 34599.80813499 -33930.22838093
entropy T*S EENTRO = -0.08064764
eigenvalues EBANDS = -2603.22301418
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.58324952 eV
energy without entropy = -443.50260188 energy(sigma->0) = -443.55636698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.3547248E-02 (-0.1057361E-03)
number of electron 325.9999984 magnetization
augmentation part 9.1547065 magnetization
Broyden mixing:
rms(total) = 0.27319E-01 rms(broyden)= 0.27107E-01
rms(prec ) = 0.28591E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1462
4.4209 2.5038 2.3494 2.3494 1.6679 1.2430 1.0113 1.0113 0.8787 0.8787
0.7184 0.7184 0.3677 0.3677 0.7405 0.7405 0.7317 0.7317 0.5572 0.3947
0.3947 0.4388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.72339472
-Hartree energ DENC = -37374.38927362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95957437
PAW double counting = 34600.60242192 -33931.02338354
entropy T*S EENTRO = -0.07814020
eigenvalues EBANDS = -2603.25617012
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.57970227 eV
energy without entropy = -443.50156207 energy(sigma->0) = -443.55365554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2136574E-02 (-0.3079104E-04)
number of electron 325.9999984 magnetization
augmentation part 9.1548237 magnetization
Broyden mixing:
rms(total) = 0.19134E-01 rms(broyden)= 0.19064E-01
rms(prec ) = 0.19999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1208
4.3384 2.4468 2.4468 2.4837 1.8146 0.3677 0.3677 0.7180 0.7180 1.0032
1.0032 0.8814 0.8814 0.9920 0.7575 0.7575 0.3947 0.3947 0.4388 0.6771
0.6771 0.6742 0.5441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.72339472
-Hartree energ DENC = -37374.30136155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95764339
PAW double counting = 34604.09374118 -33934.51712280
entropy T*S EENTRO = -0.07726264
eigenvalues EBANDS = -2603.34274535
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.58183885 eV
energy without entropy = -443.50457621 energy(sigma->0) = -443.55608464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.7631989E-03 (-0.1704273E-04)
number of electron 325.9999985 magnetization
augmentation part 9.1577528 magnetization
Broyden mixing:
rms(total) = 0.65263E-02 rms(broyden)= 0.62244E-02
rms(prec ) = 0.63856E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1265
4.3605 2.4826 2.4826 2.4920 1.7054 1.1150 1.1150 0.9584 0.9584 1.0284
0.7184 0.7184 0.3677 0.3677 0.8005 0.8005 0.6916 0.6916 0.6994 0.6994
0.3947 0.3947 0.4388 0.5547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.72339472
-Hartree energ DENC = -37374.33362166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95569903
PAW double counting = 34607.16082657 -33937.58325277
entropy T*S EENTRO = -0.07617963
eigenvalues EBANDS = -2603.31134251
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.58260205 eV
energy without entropy = -443.50642242 energy(sigma->0) = -443.55720884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.6085037E-03 (-0.5279213E-05)
number of electron 325.9999985 magnetization
augmentation part 9.1580905 magnetization
Broyden mixing:
rms(total) = 0.10293E-01 rms(broyden)= 0.10287E-01
rms(prec ) = 0.10732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1940
5.0223 2.6604 2.4974 2.4974 1.8622 1.8622 1.1444 1.0195 1.0195 0.7186
0.7186 0.3677 0.3677 0.8549 0.8549 0.8736 0.8736 0.7541 0.7541 0.7552
0.3947 0.3947 0.4388 0.5497 0.5953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.72339472
-Hartree energ DENC = -37374.32152358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95456536
PAW double counting = 34607.62415637 -33938.04563399
entropy T*S EENTRO = -0.07686077
eigenvalues EBANDS = -2603.32318287
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.58321055 eV
energy without entropy = -443.50634978 energy(sigma->0) = -443.55759030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.1966219E-03 (-0.4458813E-05)
number of electron 325.9999985 magnetization
augmentation part 9.1582204 magnetization
Broyden mixing:
rms(total) = 0.54744E-02 rms(broyden)= 0.54509E-02
rms(prec ) = 0.56710E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2281
5.9216 2.6335 2.6335 2.5908 1.9295 1.9295 0.3677 0.3677 0.7185 0.7185
0.9373 0.9373 1.0101 1.0101 0.8461 0.8461 0.9738 0.9738 0.7253 0.7253
0.3947 0.3947 0.4388 0.6765 0.6765 0.5542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.72339472
-Hartree energ DENC = -37374.24823913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95233511
PAW double counting = 34610.78307700 -33941.20426474
entropy T*S EENTRO = -0.07631821
eigenvalues EBANDS = -2603.39526611
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.58340717 eV
energy without entropy = -443.50708896 energy(sigma->0) = -443.55796777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.1479472E-03 (-0.2125621E-05)
number of electron 325.9999985 magnetization
augmentation part 9.1584691 magnetization
Broyden mixing:
rms(total) = 0.11494E-02 rms(broyden)= 0.92580E-03
rms(prec ) = 0.99346E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2594
6.2665 2.8221 2.8221 2.5135 2.3736 1.5581 1.2727 1.2727 1.0277 1.0277
0.3677 0.3677 0.7185 0.7185 0.9471 0.9471 0.8115 0.8115 0.7392 0.7392
0.3947 0.3947 0.4388 0.7080 0.7080 0.5533 0.6808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.72339472
-Hartree energ DENC = -37374.20824498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95170419
PAW double counting = 34612.15337647 -33942.57488326
entropy T*S EENTRO = -0.07583144
eigenvalues EBANDS = -2603.43494503
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.58355512 eV
energy without entropy = -443.50772368 energy(sigma->0) = -443.55827797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.7788741E-04 (-0.7100044E-06)
number of electron 325.9999985 magnetization
augmentation part 9.1584183 magnetization
Broyden mixing:
rms(total) = 0.10551E-02 rms(broyden)= 0.10532E-02
rms(prec ) = 0.11347E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2734
6.7654 2.6454 2.6454 2.6704 2.6704 1.5054 1.3128 1.3128 1.0002 1.0002
0.3677 0.3677 0.7185 0.7185 1.0011 1.0011 0.8455 0.8455 0.8343 0.8343
0.7262 0.7262 0.3947 0.3947 0.4388 0.6785 0.6785 0.5536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.72339472
-Hartree energ DENC = -37374.19683278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95187273
PAW double counting = 34613.45305388 -33943.87471804
entropy T*S EENTRO = -0.07591353
eigenvalues EBANDS = -2603.44636419
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.58363301 eV
energy without entropy = -443.50771948 energy(sigma->0) = -443.55832850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.2334508E-04 (-0.7338599E-06)
number of electron 325.9999985 magnetization
augmentation part 9.1591150 magnetization
Broyden mixing:
rms(total) = 0.18256E-02 rms(broyden)= 0.17932E-02
rms(prec ) = 0.19139E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2725
6.8295 2.6981 2.6981 2.7139 2.7139 1.4251 1.4251 1.3981 1.0467 1.0467
0.3677 0.3677 0.7185 0.7185 0.9982 0.9982 0.9115 0.9115 0.8298 0.8298
0.7286 0.7286 0.3947 0.3947 0.4388 0.5537 0.6670 0.6670 0.6824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.72339472
-Hartree energ DENC = -37374.19502770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95196106
PAW double counting = 34614.06664589 -33944.48834334
entropy T*S EENTRO = -0.07569730
eigenvalues EBANDS = -2603.44846388
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.58365635 eV
energy without entropy = -443.50795905 energy(sigma->0) = -443.55842392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.8438477E-05 (-0.1728032E-06)
number of electron 325.9999985 magnetization
augmentation part 9.1591150 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.72339472
-Hartree energ DENC = -37374.18836640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95245929
PAW double counting = 34614.20625693 -33944.62805159
entropy T*S EENTRO = -0.07577899
eigenvalues EBANDS = -2603.45545295
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.58366479 eV
energy without entropy = -443.50788580 energy(sigma->0) = -443.55840513
--------------------------------------------------------------------------------------------------------
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 -89.8587 2 -89.8890 3 -89.8575 4 -89.8648 5 -89.9992
6 -89.9983 7 -89.7238 8 -90.1986 9 -89.7326 10 -90.1906
11 -90.7182 12 -89.8321 13 -89.8718 14 -89.8414 15 -89.9192
16 -89.9806 17 -90.0272 18 -89.8411 19 -90.1861 20 -89.8586
21 -90.1952 22 -89.8571 23 -89.8990 24 -89.8592 25 -89.8561
26 -90.0833 27 -90.0015 28 -89.7049 29 -90.1998 30 -89.7199
31 -90.1933 32 -89.8340 33 -89.8739 34 -89.8384 35 -89.9141
36 -89.9556 37 -90.1184 38 -89.8675 39 -90.1856 40 -89.8808
41 -90.1966 42 -90.5330 43 -76.5833 44 -76.8257 45 -76.9720
46 -76.9764 47 -76.7268 48 -76.2036 49 -76.9757 50 -76.9751
51 -76.4952 52 -76.7936 53 -76.9688 54 -76.9760 55 -76.7735
56 -76.6797 57 -76.9767 58 -76.9704 59 -40.0101 60 -40.2806
61 -40.3135 62 -39.9132 63 -40.4806 64 -40.3101 65 -40.2845
66 -40.2826 67 -39.9207 68 -40.2881 69 -40.3105 70 -39.9047
71 -40.3122 72 -40.2797 73 -36.3679 74 -68.6920 75 -80.7962
76 -80.7735 77 -80.5367 78 -80.9964 79 -77.5705 80 -78.1185
E-fermi : -0.8996 XC(G=0): -5.5441 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3287 2.00000
2 -25.1184 2.00000
3 -24.7995 2.00000
4 -24.5636 2.00000
5 -21.7166 2.00000
6 -21.6735 2.00000
7 -21.5936 2.00000
8 -21.4310 2.00000
9 -21.1862 2.00000
10 -21.1857 2.00000
11 -21.1821 2.00000
12 -21.1794 2.00000
13 -21.0330 2.00000
14 -20.9735 2.00000
15 -20.7729 2.00000
16 -20.7463 2.00000
17 -20.7010 2.00000
18 -20.6852 2.00000
19 -20.6148 2.00000
20 -20.5408 2.00000
21 -20.4492 2.00000
22 -20.3794 2.00000
23 -15.6600 2.00000
24 -12.3774 2.00000
25 -11.6943 2.00000
26 -11.3789 2.00000
27 -11.3021 2.00000
28 -10.9549 2.00000
29 -10.9341 2.00000
30 -10.7453 2.00000
31 -10.6212 2.00000
32 -10.4427 2.00000
33 -10.4303 2.00000
34 -10.3180 2.00000
35 -10.3099 2.00000
36 -10.2106 2.00000
37 -10.1945 2.00000
38 -10.0882 2.00000
39 -10.0549 2.00000
40 -10.0492 2.00000
41 -9.7288 2.00000
42 -9.6815 2.00000
43 -9.6489 2.00000
44 -9.6254 2.00000
45 -9.4970 2.00000
46 -9.3516 2.00000
47 -9.2954 2.00000
48 -9.1675 2.00000
49 -9.0862 2.00000
50 -8.8847 2.00000
51 -8.8525 2.00000
52 -8.7221 2.00000
53 -8.6837 2.00000
54 -8.4843 2.00000
55 -8.3503 2.00000
56 -8.1410 2.00000
57 -8.0961 2.00000
58 -7.9664 2.00000
59 -7.8229 2.00000
60 -7.8025 2.00000
61 -7.6881 2.00000
62 -7.6425 2.00000
63 -7.5960 2.00000
64 -7.5111 2.00000
65 -7.1680 2.00000
66 -7.1333 2.00000
67 -7.0456 2.00000
68 -7.0317 2.00000
69 -6.9540 2.00000
70 -6.9304 2.00000
71 -6.8803 2.00000
72 -6.8587 2.00000
73 -6.7978 2.00000
74 -6.7182 2.00000
75 -6.6679 2.00000
76 -6.5588 2.00000
77 -6.4424 2.00000
78 -6.3446 2.00000
79 -6.3146 2.00000
80 -6.2383 2.00000
81 -5.9844 2.00000
82 -5.8619 2.00000
83 -5.8254 2.00000
84 -5.7591 2.00000
85 -5.7264 2.00000
86 -5.7104 2.00000
87 -5.6782 2.00000
88 -5.6384 2.00000
89 -5.5668 2.00000
90 -5.5437 2.00000
91 -5.3731 2.00000
92 -5.3513 2.00000
93 -5.2658 2.00000
94 -5.1681 2.00000
95 -5.0849 2.00000
96 -5.0281 2.00000
97 -5.0067 2.00000
98 -4.9991 2.00000
99 -4.9899 2.00000
100 -4.9019 2.00000
101 -4.8033 2.00000
102 -4.7708 2.00000
103 -4.7175 2.00000
104 -4.7108 2.00000
105 -4.6761 2.00000
106 -4.6478 2.00000
107 -4.6398 2.00000
108 -4.5757 2.00000
109 -4.5351 2.00000
110 -4.5115 2.00000
111 -4.4707 2.00000
112 -4.4550 2.00000
113 -4.4059 2.00000
114 -4.3719 2.00000
115 -4.3487 2.00000
116 -4.1978 2.00000
117 -4.1848 2.00000
118 -4.1291 2.00000
119 -4.1214 2.00000
120 -4.0800 2.00000
121 -3.9782 2.00000
122 -3.9560 2.00000
123 -3.7619 2.00000
124 -3.7383 2.00000
125 -3.7200 2.00000
126 -3.6976 2.00000
127 -3.6043 2.00000
128 -3.5371 2.00000
129 -3.4998 2.00000
130 -3.4789 2.00000
131 -3.4542 2.00000
132 -3.3725 2.00000
133 -3.2851 2.00000
134 -3.2089 2.00000
135 -3.1593 2.00000
136 -2.7342 2.00000
137 -2.6497 2.00000
138 -2.6327 2.00000
139 -2.5555 2.00000
140 -2.4691 2.00000
141 -2.3431 2.00000
142 -2.3291 2.00000
143 -2.3233 2.00000
144 -2.3091 2.00000
145 -2.2582 2.00000
146 -2.2468 2.00000
147 -2.2382 2.00000
148 -2.1785 2.00000
149 -2.1515 2.00000
150 -2.1132 2.00000
151 -2.1023 2.00000
152 -1.9820 2.00000
153 -1.9693 2.00000
154 -1.9564 2.00000
155 -1.8234 2.00000
156 -1.7507 2.00000
157 -1.6570 2.00000
158 -1.5036 2.00017
159 -1.4544 2.00062
160 -1.2205 2.04572
161 -0.9940 1.70854
162 -0.9753 1.59212
163 -0.8947 0.95839
164 -0.6711 -0.06859
165 0.2915 -0.00000
166 0.6163 -0.00000
167 0.6239 -0.00000
168 0.6881 -0.00000
169 0.6907 -0.00000
170 0.6966 -0.00000
171 0.8672 -0.00000
172 0.8960 -0.00000
173 0.9467 -0.00000
174 0.9790 -0.00000
175 1.0435 -0.00000
176 1.1904 -0.00000
177 1.2138 -0.00000
178 1.3583 -0.00000
179 1.5348 -0.00000
180 1.5791 -0.00000
181 1.6804 -0.00000
182 1.6929 -0.00000
183 2.0591 -0.00000
184 2.0659 -0.00000
185 2.1280 -0.00000
186 2.2019 -0.00000
187 2.2306 -0.00000
188 2.2628 -0.00000
189 2.3870 -0.00000
190 2.4199 -0.00000
191 2.4515 -0.00000
192 2.4708 -0.00000
193 2.5015 -0.00000
194 2.5329 -0.00000
195 2.5407 -0.00000
196 2.7922 -0.00000
197 2.7978 -0.00000
198 2.8692 -0.00000
199 2.9739 -0.00000
200 3.1356 -0.00000
201 3.1623 -0.00000
202 3.1725 -0.00000
203 3.1750 -0.00000
204 3.1885 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3276 2.00000
2 -25.1182 2.00000
3 -24.7989 2.00000
4 -24.5631 2.00000
5 -21.5596 2.00000
6 -21.5578 2.00000
7 -21.5266 2.00000
8 -21.5249 2.00000
9 -21.4340 2.00000
10 -21.4305 2.00000
11 -21.4051 2.00000
12 -20.8669 2.00000
13 -20.8649 2.00000
14 -20.8269 2.00000
15 -20.8242 2.00000
16 -20.7691 2.00000
17 -20.7063 2.00000
18 -20.6189 2.00000
19 -20.6141 2.00000
20 -20.5893 2.00000
21 -20.5288 2.00000
22 -20.3885 2.00000
23 -15.6592 2.00000
24 -11.8470 2.00000
25 -11.8452 2.00000
26 -11.2145 2.00000
27 -11.2090 2.00000
28 -10.9894 2.00000
29 -10.9567 2.00000
30 -10.8394 2.00000
31 -10.8356 2.00000
32 -10.7394 2.00000
33 -10.6452 2.00000
34 -10.5495 2.00000
35 -10.5319 2.00000
36 -10.3572 2.00000
37 -10.3100 2.00000
38 -10.2998 2.00000
39 -10.2621 2.00000
40 -9.7526 2.00000
41 -9.7211 2.00000
42 -9.6980 2.00000
43 -9.5906 2.00000
44 -9.5659 2.00000
45 -9.4424 2.00000
46 -9.4025 2.00000
47 -9.3993 2.00000
48 -9.3555 2.00000
49 -9.3004 2.00000
50 -8.7257 2.00000
51 -8.6836 2.00000
52 -8.6619 2.00000
53 -8.4745 2.00000
54 -8.4679 2.00000
55 -8.3758 2.00000
56 -8.2826 2.00000
57 -8.0761 2.00000
58 -7.9589 2.00000
59 -7.7950 2.00000
60 -7.5517 2.00000
61 -7.5422 2.00000
62 -7.4950 2.00000
63 -7.4378 2.00000
64 -7.3570 2.00000
65 -7.2908 2.00000
66 -7.1873 2.00000
67 -6.9870 2.00000
68 -6.8885 2.00000
69 -6.8495 2.00000
70 -6.8178 2.00000
71 -6.6791 2.00000
72 -6.6472 2.00000
73 -6.4791 2.00000
74 -6.3983 2.00000
75 -6.3677 2.00000
76 -6.0840 2.00000
77 -6.0482 2.00000
78 -5.9931 2.00000
79 -5.9434 2.00000
80 -5.8885 2.00000
81 -5.8671 2.00000
82 -5.8305 2.00000
83 -5.7688 2.00000
84 -5.6879 2.00000
85 -5.6323 2.00000
86 -5.6131 2.00000
87 -5.5390 2.00000
88 -5.4606 2.00000
89 -5.4409 2.00000
90 -5.4024 2.00000
91 -5.3762 2.00000
92 -5.3507 2.00000
93 -5.3007 2.00000
94 -5.2657 2.00000
95 -5.2038 2.00000
96 -5.1540 2.00000
97 -5.0417 2.00000
98 -5.0205 2.00000
99 -4.9977 2.00000
100 -4.9811 2.00000
101 -4.9493 2.00000
102 -4.9118 2.00000
103 -4.8985 2.00000
104 -4.8576 2.00000
105 -4.7859 2.00000
106 -4.7090 2.00000
107 -4.6970 2.00000
108 -4.6119 2.00000
109 -4.5741 2.00000
110 -4.5454 2.00000
111 -4.5171 2.00000
112 -4.4877 2.00000
113 -4.4580 2.00000
114 -4.3591 2.00000
115 -4.3323 2.00000
116 -4.2827 2.00000
117 -4.2574 2.00000
118 -4.1858 2.00000
119 -4.1741 2.00000
120 -4.0484 2.00000
121 -4.0358 2.00000
122 -3.9816 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28652.33569-34121.32779 28161.64990 108.42921 -63.91875 -68.94266
Hartree 33074.77759-27818.83152 32118.01152 75.24735 -55.11001 -46.57271
E(xc) -1327.43743 -1328.59034 -1326.77473 0.09489 0.01345 -0.12699
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n-local 894.61718 910.25328 909.89210 0.04482 -0.63721 2.00115
augment -23.38101 -21.40250 -24.05009 0.14240 0.78359 1.88878
Kinetic 4564.80502 4535.04022 4508.47772 4.32270 6.98222 1.89287
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -3.4265023 -24.2525000 -18.7906534 -1.4212713 0.4719120 -2.2682850
in kB -2.6101628 -18.4745164 -14.3139154 -1.0826637 0.3594823 -1.7278825
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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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0.372E+02 -.827E+02 0.292E+02 -.422E+02 0.836E+02 -.335E+02 0.509E+01 -.952E+00 0.434E+01 -.620E-04 -.287E-03 0.121E-04
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0.341E+02 -.844E+02 -.330E+02 -.389E+02 0.854E+02 0.374E+02 0.494E+01 -.942E+00 -.439E+01 -.182E-03 -.343E-03 0.483E-04
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0.144E+02 -.881E+02 -.165E+02 -.147E+02 0.887E+02 0.167E+02 -.225E+00 0.108E+01 0.468E+00 0.991E-03 -.721E-02 -.121E-02
0.260E+02 -.467E+03 -.402E+02 -.295E+02 0.477E+03 0.429E+02 0.329E+01 -.103E+02 -.326E+01 0.243E-02 -.942E-02 -.207E-02
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0.392E+01 -.752E+03 0.352E+03 0.103E+01 0.772E+03 -.398E+03 -.484E+01 -.196E+02 0.463E+02 0.159E-02 -.445E-02 0.447E-02
0.495E+02 -.780E+03 -.334E+03 -.616E+02 0.797E+03 0.377E+03 0.121E+02 -.173E+02 -.434E+02 -.102E-02 -.604E-02 -.498E-02
0.194E+03 -.738E+03 0.324E+02 -.232E+03 0.749E+03 -.219E+02 0.383E+02 -.111E+02 -.107E+02 0.321E-02 -.447E-02 0.194E-02
0.880E+02 -.858E+03 -.128E+03 -.904E+02 0.885E+03 0.132E+03 0.223E+01 -.283E+02 -.346E+01 0.115E-02 -.896E-02 -.842E-03
-.177E+03 -.812E+03 0.244E+03 0.180E+03 0.818E+03 -.248E+03 -.296E+01 -.613E+01 0.309E+01 0.378E-02 -.185E-01 -.399E-02
-----------------------------------------------------------------------------------------------
-.824E+02 0.340E+02 0.226E+02 0.000E+00 0.136E-11 -.114E-12 0.824E+02 -.340E+02 -.225E+02 0.743E-02 -.337E-01 -.971E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50170 7.77952 0.68173 -0.001237 0.001453 0.001444
6.50521 9.75452 4.81875 -0.005368 -0.003610 -0.009187
0.75353 7.77653 2.09132 -0.000924 -0.003508 -0.002960
0.75549 9.70471 3.44381 -0.003052 -0.003503 0.008762
6.56418 13.71394 4.72797 -0.038207 0.032571 0.077146
0.79028 13.60895 3.32613 0.012020 -0.049828 0.031436
6.49883 11.61053 0.71272 0.010087 -0.031978 0.009516
6.47414 5.80806 4.79145 0.005417 0.005074 0.000371
0.75984 11.60765 2.08782 -0.000275 0.005949 -0.004012
0.72625 5.78985 3.40260 0.003227 0.001906 0.000806
2.58781 16.67549 5.67219 -0.025030 -0.423359 1.128361
6.50366 7.79336 6.11740 0.002413 -0.004170 0.003927
6.50726 9.71911 10.17710 -0.000428 -0.001680 -0.007187
0.75529 7.80714 7.52057 0.001863 -0.012501 -0.002197
0.76317 9.78735 8.80350 -0.005431 -0.038049 0.027863
6.51026 13.59771 10.29567 -0.080444 0.004527 -0.062229
0.75421 13.66879 8.94282 0.153252 1.574107 -0.767673
6.51621 11.75203 6.08827 -0.015259 0.009739 -0.011680
6.47460 5.78834 10.21624 0.004100 0.003720 -0.005066
0.76201 11.76581 7.49696 -0.012201 0.040946 0.029016
0.72755 5.81237 8.83126 0.005020 -0.001877 0.001504
2.66944 7.77922 0.68274 0.000956 -0.002918 -0.002149
2.67571 9.74367 4.81227 -0.004116 0.014226 -0.001804
4.58577 7.78067 2.09023 0.001430 -0.000961 0.002113
4.59269 9.70987 3.44293 0.001430 -0.019919 0.020693
2.70592 13.65709 4.69727 0.056343 0.192103 0.105762
4.64469 13.64808 3.35168 -0.008802 -0.063300 -0.003982
2.69001 11.60744 0.72525 -0.004869 -0.004299 -0.000098
2.64252 5.80201 4.79026 0.005248 0.005643 0.001110
4.60180 11.63275 2.11962 0.011918 -0.044537 -0.044432
4.55861 5.79281 3.40202 0.003123 0.005764 0.000867
2.66901 7.78664 6.11678 0.003735 -0.005106 -0.002098
2.67958 9.71982 10.18116 -0.003811 0.003945 0.002956
4.58617 7.79849 7.51527 0.001568 -0.004172 -0.000645
4.59289 9.77199 8.80186 0.001200 0.007208 0.002705
2.68330 13.59252 10.30984 -0.047565 -0.003142 -0.073039
4.58412 13.67795 8.91641 -0.050441 -0.019007 0.024613
2.68288 11.72971 6.09777 -0.007666 0.060217 -0.013429
2.64273 5.78814 10.21736 0.004125 0.002822 -0.004157
4.60026 11.75623 7.49842 0.002391 0.024753 0.034997
4.55825 5.80765 8.83115 0.006227 0.001040 -0.001756
4.61863 16.71602 8.04123 -0.146728 0.165826 -0.236512
2.70262 15.00796 5.64921 0.110407 0.715475 -0.143217
0.85950 14.92940 2.29029 -0.032597 0.058264 -0.051504
2.55869 4.50440 5.86424 -0.006585 -0.003364 -0.003285
0.64123 4.48225 2.34052 -0.009521 -0.005059 0.001590
2.77294 14.91384 0.50077 0.000143 0.020915 0.077259
0.93332 15.18743 8.19293 1.104628 -2.171936 1.072685
2.55778 4.48353 0.44561 -0.008273 -0.004737 -0.003737
0.64358 4.52665 7.74329 -0.007927 -0.007694 0.000013
6.53940 15.04858 5.70578 0.062635 0.018080 -0.052894
4.71165 14.93701 2.27782 -0.060020 0.045588 -0.022851
6.38941 4.51229 5.86775 -0.007563 -0.001983 -0.004577
4.47515 4.48577 2.33922 -0.008679 -0.002363 0.003700
6.60808 14.92821 0.47608 -0.076771 0.042691 0.129431
4.54197 15.07375 8.04802 0.047390 0.150678 0.018976
6.39050 4.48411 0.44492 -0.008458 -0.002429 -0.003998
4.47383 4.52001 7.74542 -0.007424 -0.006609 0.001944
0.09422 15.03396 1.63765 0.019802 -0.005558 0.013541
7.14963 4.42732 6.51960 0.009231 -0.003311 0.003008
1.39972 4.39151 1.68928 0.009434 -0.004012 -0.006554
2.00811 15.03319 1.15269 0.036430 -0.002272 -0.047125
0.33006 15.84343 7.86000 -1.082607 0.562918 -0.200257
7.14835 4.39450 1.09736 0.009695 -0.005265 0.003383
1.40516 4.43528 7.09402 0.008762 -0.006186 -0.006505
7.24433 15.73450 5.68294 -0.117793 -0.059499 -0.073891
3.93521 15.04242 1.63440 0.039126 -0.013578 0.059745
3.31781 4.41862 6.51682 0.011396 -0.002943 0.003426
5.23307 4.39512 1.68712 0.009544 -0.003161 -0.004984
5.84396 15.03359 1.13659 0.064050 0.021553 -0.059714
3.31650 4.39371 1.09682 0.008108 -0.003676 0.004574
5.23491 4.43260 7.09486 0.009474 -0.006688 -0.005727
3.41966 18.74389 7.00215 -0.456456 1.691153 0.659824
3.55031 17.40237 6.89852 -0.190936 -0.470835 -0.607024
6.15629 17.10535 7.81318 -0.047984 -0.031588 0.023558
2.71973 17.21140 4.19787 0.114234 0.016285 -0.401018
4.23748 17.23926 9.49954 0.080337 -0.067084 0.001246
1.01844 16.91561 6.04852 0.125441 0.063095 -0.228163
3.27655 19.88639 7.22247 -0.213630 -1.322621 0.254046
4.40448 18.88676 5.60269 0.627717 -0.614364 -0.664602
-----------------------------------------------------------------------------------
total drift: 0.012822 -0.005634 0.059477
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.5836647907 eV
energy without entropy= -443.5078857961 energy(sigma->0) = -443.55840513
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.724 0.927 0.061 1.711
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.704 0.922 0.164 1.791
6 0.710 0.930 0.153 1.792
7 0.726 0.940 0.060 1.726
8 0.706 0.915 0.149 1.770
9 0.726 0.939 0.059 1.724
10 0.706 0.917 0.149 1.772
11 0.623 0.925 0.458 2.005
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.706
15 0.724 0.922 0.060 1.706
16 0.711 0.929 0.154 1.794
17 0.704 0.894 0.147 1.745
18 0.726 0.920 0.056 1.701
19 0.706 0.917 0.149 1.773
20 0.726 0.918 0.056 1.700
21 0.706 0.915 0.149 1.771
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.711
24 0.725 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.705 0.916 0.166 1.787
27 0.710 0.923 0.152 1.786
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.149 1.770
30 0.726 0.938 0.059 1.723
31 0.706 0.916 0.149 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.926 0.154 1.790
37 0.704 0.915 0.168 1.787
38 0.725 0.921 0.056 1.702
39 0.706 0.917 0.149 1.773
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.149 1.771
42 0.625 0.945 0.478 2.048
43 1.238 2.954 0.005 4.197
44 1.247 2.936 0.009 4.192
45 1.247 2.933 0.009 4.189
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.237 2.950 0.009 4.196
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.941 0.010 4.195
52 1.247 2.936 0.009 4.192
53 1.247 2.933 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.248 2.933 0.009 4.190
56 1.237 2.968 0.005 4.210
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.154 0.006 0.000 0.161
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.144 0.006 0.000 0.151
67 0.135 0.006 0.000 0.141
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.104 0.004 0.000 0.108
74 0.996 2.099 0.007 3.102
75 1.473 3.752 0.005 5.230
76 1.476 3.752 0.006 5.234
77 1.475 3.748 0.006 5.228
78 1.472 3.753 0.005 5.230
79 1.481 3.663 0.003 5.147
80 1.498 3.579 0.001 5.078
--------------------------------------------------
tot 61.79 110.26 4.97 177.02
total amount of memory used by VASP MPI-rank0 810234. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9219. 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): 820.902
User time (sec): 818.930
System time (sec): 1.972
Elapsed time (sec): 820.971
Maximum memory used (kb): 1591468.
Average memory used (kb): N/A
Minor page faults: 196955
Major page faults: 0
Voluntary context switches: 8862