iterations/neb0_image03_iter15_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 11:22:52
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 24 2.38 3 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 0.856 0.541 0.436- 51 1.65 6 2.36 27 2.36 18 2.39
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.37
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 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.341 0.659 0.525- 76 1.58 78 1.63 43 1.66 74 1.69
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 0.098 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.37
16 0.849 0.537 0.950- 55 1.68 7 2.35 17 2.35 37 2.37
17 0.098 0.540 0.824- 48 1.66 16 2.35 36 2.37 20 2.40
18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 41 2.37 21 2.37 1 2.38
20 0.099 0.464 0.692- 15 2.37 18 2.37 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 24 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 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.33 24 2.36 2 2.36 23 2.36
26 0.354 0.539 0.434- 43 1.65 6 2.36 27 2.36 38 2.38
27 0.606 0.539 0.309- 52 1.68 30 2.36 26 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 0.600 0.459 0.195- 25 2.33 27 2.36 7 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 14 2.37 34 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.598 0.308 0.694- 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 0.822- 56 1.64 36 2.36 16 2.37 40 2.39
38 0.350 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.37 39 2.37 34 2.39
42 0.601 0.660 0.741- 77 1.59 75 1.61 56 1.64 74 1.68
43 0.355 0.593 0.521- 26 1.65 11 1.66
44 0.112 0.589 0.212- 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 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.120 0.598 0.753- 63 0.97 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.852 0.594 0.524- 66 0.98 5 1.65
52 0.615 0.590 0.210- 67 1.01 27 1.68
53 0.834 0.178 0.542- 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 1.01 16 1.68
56 0.593 0.595 0.742- 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 0.037 0.625 0.729- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.944 0.621 0.523- 51 0.98
67 0.513 0.594 0.151- 52 1.01
68 0.433 0.174 0.601- 45 1.00
69 0.683 0.173 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.454 0.728 0.641- 74 1.07
74 0.461 0.686 0.639- 73 1.07 42 1.68 11 1.69
75 0.803 0.674 0.721- 42 1.61
76 0.363 0.680 0.389- 11 1.58
77 0.556 0.681 0.876- 42 1.59
78 0.134 0.668 0.553- 11 1.63
79 0.432 0.790 0.661-
80 0.570 0.762 0.531-
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)
0.848320600 0.307066160 0.062941890
0.848747080 0.385121780 0.444651170
0.098208180 0.306986820 0.193092290
0.098505570 0.383133790 0.317859430
0.856052320 0.541407070 0.436274270
0.103282100 0.537291890 0.307039720
0.848371120 0.458307510 0.065567320
0.844732550 0.229229560 0.442169270
0.099107030 0.458273280 0.192845650
0.094652980 0.228537970 0.313955780
0.340734520 0.658505240 0.524684370
0.848500720 0.307636850 0.564362990
0.849118490 0.383602110 0.939034500
0.098430520 0.308081750 0.693855780
0.099430470 0.386176450 0.812256950
0.849359000 0.536837020 0.950221510
0.098388900 0.540451000 0.823815070
0.850144220 0.464007340 0.561893780
0.844736790 0.228466170 0.942780690
0.099316350 0.464451590 0.692166850
0.094783540 0.229383790 0.814865310
0.348186990 0.307050700 0.063017840
0.348993590 0.384717440 0.444129670
0.598300910 0.307077560 0.192963900
0.599150170 0.383253180 0.317695940
0.353543760 0.539452640 0.433897940
0.605853290 0.538517170 0.308706050
0.350521890 0.458208100 0.066566580
0.344720990 0.229026030 0.442073640
0.600335820 0.459031230 0.195072200
0.594733760 0.228607530 0.313870250
0.348210180 0.307382920 0.564323880
0.349427480 0.383624240 0.939373690
0.598358530 0.307811900 0.693519570
0.599262180 0.385718850 0.812235870
0.349778120 0.536650150 0.951364100
0.598064760 0.540056080 0.822456950
0.349910110 0.463176590 0.562670630
0.344682550 0.228456800 0.942872160
0.600150980 0.464071290 0.692220800
0.594677800 0.229226450 0.814873580
0.600751860 0.659974390 0.741392160
0.354609020 0.592966030 0.520895620
0.111987260 0.589444650 0.211576690
0.333784490 0.177795870 0.541216920
0.083577330 0.176889810 0.215980420
0.361480070 0.588779260 0.046232680
0.119937850 0.598179870 0.753234650
0.333659600 0.176912000 0.041120690
0.083858700 0.178552920 0.714607810
0.851560110 0.594481170 0.524464030
0.614692540 0.589513390 0.210067680
0.833701590 0.178083830 0.541528990
0.583864790 0.176968590 0.215854720
0.862234970 0.589338270 0.044093560
0.593027800 0.595179250 0.742463420
0.833827470 0.176937310 0.041071900
0.583711190 0.178346650 0.714772180
0.012199040 0.593534010 0.151394630
0.932914950 0.174747650 0.601682940
0.182559150 0.173328360 0.155878310
0.261897310 0.593529610 0.106380460
0.037095450 0.625081120 0.728552310
0.932716780 0.173435710 0.101302300
0.183226390 0.175001550 0.654654920
0.944386720 0.621259310 0.523463240
0.513379890 0.593770640 0.150924570
0.432862640 0.174439500 0.601442050
0.682763670 0.173420500 0.155659970
0.762518300 0.593533390 0.104836810
0.432669030 0.173380850 0.101226270
0.683023320 0.174934080 0.654719600
0.453709800 0.727997000 0.641029180
0.460752600 0.685981760 0.638652110
0.802906290 0.674367940 0.721491450
0.362522610 0.679653490 0.388873240
0.555877310 0.680584720 0.876463980
0.134265840 0.668206720 0.553053400
0.432233960 0.790095910 0.661211470
0.569508080 0.761735240 0.530544110
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)
0.84832060 0.30706616 0.06294189
0.84874708 0.38512178 0.44465117
0.09820818 0.30698682 0.19309229
0.09850557 0.38313379 0.31785943
0.85605232 0.54140707 0.43627427
0.10328210 0.53729189 0.30703972
0.84837112 0.45830751 0.06556732
0.84473255 0.22922956 0.44216927
0.09910703 0.45827328 0.19284565
0.09465298 0.22853797 0.31395578
0.34073452 0.65850524 0.52468437
0.84850072 0.30763685 0.56436299
0.84911849 0.38360211 0.93903450
0.09843052 0.30808175 0.69385578
0.09943047 0.38617645 0.81225695
0.84935900 0.53683702 0.95022151
0.09838890 0.54045100 0.82381507
0.85014422 0.46400734 0.56189378
0.84473679 0.22846617 0.94278069
0.09931635 0.46445159 0.69216685
0.09478354 0.22938379 0.81486531
0.34818699 0.30705070 0.06301784
0.34899359 0.38471744 0.44412967
0.59830091 0.30707756 0.19296390
0.59915017 0.38325318 0.31769594
0.35354376 0.53945264 0.43389794
0.60585329 0.53851717 0.30870605
0.35052189 0.45820810 0.06656658
0.34472099 0.22902603 0.44207364
0.60033582 0.45903123 0.19507220
0.59473376 0.22860753 0.31387025
0.34821018 0.30738292 0.56432388
0.34942748 0.38362424 0.93937369
0.59835853 0.30781190 0.69351957
0.59926218 0.38571885 0.81223587
0.34977812 0.53665015 0.95136410
0.59806476 0.54005608 0.82245695
0.34991011 0.46317659 0.56267063
0.34468255 0.22845680 0.94287216
0.60015098 0.46407129 0.69222080
0.59467780 0.22922645 0.81487358
0.60075186 0.65997439 0.74139216
0.35460902 0.59296603 0.52089562
0.11198726 0.58944465 0.21157669
0.33378449 0.17779587 0.54121692
0.08357733 0.17688981 0.21598042
0.36148007 0.58877926 0.04623268
0.11993785 0.59817987 0.75323465
0.33365960 0.17691200 0.04112069
0.08385870 0.17855292 0.71460781
0.85156011 0.59448117 0.52446403
0.61469254 0.58951339 0.21006768
0.83370159 0.17808383 0.54152899
0.58386479 0.17696859 0.21585472
0.86223497 0.58933827 0.04409356
0.59302780 0.59517925 0.74246342
0.83382747 0.17693731 0.04107190
0.58371119 0.17834665 0.71477218
0.01219904 0.59353401 0.15139463
0.93291495 0.17474765 0.60168294
0.18255915 0.17332836 0.15587831
0.26189731 0.59352961 0.10638046
0.03709545 0.62508112 0.72855231
0.93271678 0.17343571 0.10130230
0.18322639 0.17500155 0.65465492
0.94438672 0.62125931 0.52346324
0.51337989 0.59377064 0.15092457
0.43286264 0.17443950 0.60144205
0.68276367 0.17342050 0.15565997
0.76251830 0.59353339 0.10483681
0.43266903 0.17338085 0.10122627
0.68302332 0.17493408 0.65471960
0.45370980 0.72799700 0.64102918
0.46075260 0.68598176 0.63865211
0.80290629 0.67436794 0.72149145
0.36252261 0.67965349 0.38887324
0.55587731 0.68058472 0.87646398
0.13426584 0.66820672 0.55305340
0.43223396 0.79009591 0.66121147
0.56950808 0.76173524 0.53054411
position of ions in cartesian coordinates (Angst):
6.50076559 7.77681898 0.68211763
6.50403375 9.75367122 4.81880034
0.75257910 7.77480960 2.09259135
0.75485803 9.70332299 3.44472529
6.56001453 13.71178374 4.72801770
0.79146106 13.60756186 3.32746928
6.50115273 11.60718766 0.71057009
6.47327000 5.80551368 4.79190334
0.75946708 11.60632074 2.08991845
0.72533525 5.78799834 3.40242042
2.61108270 16.67743541 5.68614094
6.50214587 7.79127239 6.11614846
6.50687990 9.71518376 10.17656103
0.75428292 7.80254002 7.51949549
0.76194563 9.78038201 8.80263975
6.50872295 13.59604174 10.29779756
0.75396398 13.68757012 8.92789811
6.51474017 11.75154269 6.08938899
6.47330250 5.78617991 10.21715946
0.76107112 11.76279386 7.50119212
0.72633575 5.80941974 8.83090723
2.66819172 7.77642744 0.68294072
2.67437278 9.74343083 4.81314871
4.58483970 7.77710770 2.09119995
4.59134767 9.70634669 3.44295350
2.70924119 13.66228545 4.70226479
4.64271435 13.63859355 3.34552773
2.68608430 11.60466998 0.72139933
2.64163142 5.80035904 4.79086698
4.60043342 11.62551674 2.11404815
4.55750428 5.78976003 3.40149351
2.66836943 7.78484131 6.11572461
2.67769772 9.71574423 10.18023692
4.58528125 7.79570574 7.51585190
4.59220601 9.76879274 8.80241130
2.68038471 13.59130903 10.31018011
4.58303006 13.67756829 8.91317981
2.68139616 11.73050295 6.09780791
2.64133685 5.78594261 10.21815074
4.59901697 11.75316230 7.50177679
4.55707545 5.80543492 8.83099685
4.60362158 16.71464340 8.03465960
2.71740438 15.01757627 5.64508127
0.85816957 14.92839309 2.29291160
2.55782393 4.50289376 5.86530848
0.64046144 4.47994671 2.34063597
2.77005792 14.91154129 0.50103557
0.91909574 15.14962302 8.16299974
2.55686688 4.48050869 0.44563561
0.64261760 4.52206696 7.74439064
6.52559028 15.05594901 5.68375305
4.71045040 14.93013402 2.27655807
6.38873865 4.51018670 5.86869046
4.47421427 4.48194190 2.33927372
6.60739280 14.92569889 0.47785337
4.54443133 15.07362872 8.04626912
6.38970329 4.48114970 0.44510686
4.47303722 4.51684293 7.74617196
0.09348246 15.03196104 1.64070297
7.14902055 4.42569393 6.52059446
1.39896902 4.38974871 1.68929377
2.00694528 15.03184961 1.15287270
0.28426614 15.83092946 7.89551081
7.14750196 4.39246748 1.09783936
1.40408215 4.43212426 7.09466558
7.23692987 15.73413754 5.67290723
3.93408144 15.03795398 1.63560881
3.31706970 4.41788966 6.51798387
5.23208628 4.39208227 1.68692757
5.84325398 15.03194534 1.13614377
3.31558604 4.39107808 1.09701541
5.23407600 4.43041550 7.09536653
3.47682357 18.43739762 6.94699989
3.53079325 17.37331125 6.92123897
6.15275119 17.07917732 7.81899043
2.77804701 17.21304022 4.21432041
4.25974341 17.23662474 9.49846803
1.02889256 16.92313703 5.99358349
3.31225206 20.01012704 7.16572062
4.36419737 19.29185904 5.74964446
--------------------------------------------------------------------------------------------------------
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 810236. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9221. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2362
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2097312E+04 (-0.1160016E+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 = 22386.06587536
-Hartree energ DENC = -36568.94266452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69129006
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00864215
eigenvalues EBANDS = -529.59804577
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.31245017 eV
energy without entropy = 2097.30380802 energy(sigma->0) = 2097.30956945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2235034E+04 (-0.2145693E+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 = 22386.06587536
-Hartree energ DENC = -36568.94266452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69129006
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00961859
eigenvalues EBANDS = -2764.61355146
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.72131626 eV
energy without entropy = -137.71169767 energy(sigma->0) = -137.71811007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3269285E+03 (-0.3227799E+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 = 22386.06587536
-Hartree energ DENC = -36568.94266452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69129006
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03246919
eigenvalues EBANDS = -3091.51920740
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.64982281 eV
energy without entropy = -464.61735362 energy(sigma->0) = -464.63899975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1281836E+02 (-0.1276410E+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 = 22386.06587536
-Hartree energ DENC = -36568.94266452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69129006
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03162642
eigenvalues EBANDS = -3104.33841388
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.46818652 eV
energy without entropy = -477.43656010 energy(sigma->0) = -477.45764438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4994095E+00 (-0.4991621E+00)
number of electron 325.9999848 magnetization
augmentation part 12.3269396 magnetization
Broyden mixing:
rms(total) = 0.43186E+01 rms(broyden)= 0.43156E+01
rms(prec ) = 0.45193E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.06587536
-Hartree energ DENC = -36568.94266452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69129006
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03170906
eigenvalues EBANDS = -3104.83774071
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.96759599 eV
energy without entropy = -477.93588693 energy(sigma->0) = -477.95702630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2736988E+02 (-0.1472929E+02)
number of electron 325.9999879 magnetization
augmentation part 7.8986022 magnetization
Broyden mixing:
rms(total) = 0.40745E+01 rms(broyden)= 0.40724E+01
rms(prec ) = 0.44689E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5432
0.5432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.06587536
-Hartree energ DENC = -36957.97630075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.76037707
PAW double counting = 19949.03071782 -19280.52180064
entropy T*S EENTRO = 0.02189430
eigenvalues EBANDS = -2708.86035596
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.59771861 eV
energy without entropy = -450.61961290 energy(sigma->0) = -450.60501671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.3779701E+01 (-0.1353843E+02)
number of electron 325.9999870 magnetization
augmentation part 9.6034475 magnetization
Broyden mixing:
rms(total) = 0.21624E+01 rms(broyden)= 0.21596E+01
rms(prec ) = 0.22985E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7640
1.1610 0.3669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.06587536
-Hartree energ DENC = -36994.20195023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.27846281
PAW double counting = 23572.32056779 -22901.86719854
entropy T*S EENTRO = -0.02095261
eigenvalues EBANDS = -2676.83409806
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.37741927 eV
energy without entropy = -454.35646666 energy(sigma->0) = -454.37043507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.6525432E+01 (-0.9491396E+00)
number of electron 325.9999873 magnetization
augmentation part 9.6747017 magnetization
Broyden mixing:
rms(total) = 0.13585E+01 rms(broyden)= 0.13584E+01
rms(prec ) = 0.14923E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1269
0.4116 0.9491 2.0199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.06587536
-Hartree energ DENC = -37042.76137760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.12046903
PAW double counting = 29086.68332798 -28417.14890387
entropy T*S EENTRO = -0.01291781
eigenvalues EBANDS = -2625.68033497
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.85198768 eV
energy without entropy = -447.83906987 energy(sigma->0) = -447.84768175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.1640162E+01 (-0.1947810E+01)
number of electron 325.9999907 magnetization
augmentation part 8.8176721 magnetization
Broyden mixing:
rms(total) = 0.12201E+01 rms(broyden)= 0.12113E+01
rms(prec ) = 0.12786E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8987
1.9961 0.9654 0.3954 0.2378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.06587536
-Hartree energ DENC = -37070.02859819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.59434782
PAW double counting = 34992.22283928 -34324.04763823
entropy T*S EENTRO = 0.02871292
eigenvalues EBANDS = -2601.92923854
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.21182537 eV
energy without entropy = -446.24053829 energy(sigma->0) = -446.22139634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.7962239E+00 (-0.4172178E+00)
number of electron 325.9999896 magnetization
augmentation part 8.8114884 magnetization
Broyden mixing:
rms(total) = 0.11151E+01 rms(broyden)= 0.11144E+01
rms(prec ) = 0.11734E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8397
1.9518 0.9629 0.4090 0.4373 0.4373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.06587536
-Hartree energ DENC = -37071.42037131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.58641910
PAW double counting = 35083.63723718 -34415.18762702
entropy T*S EENTRO = 0.02484686
eigenvalues EBANDS = -2600.00385587
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41560150 eV
energy without entropy = -445.44044836 energy(sigma->0) = -445.42388378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.5798036E+00 (-0.5568108E-01)
number of electron 325.9999904 magnetization
augmentation part 8.8496906 magnetization
Broyden mixing:
rms(total) = 0.10020E+01 rms(broyden)= 0.10014E+01
rms(prec ) = 0.10616E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8588
1.7707 0.8751 0.8751 0.9300 0.4165 0.2851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.06587536
-Hartree energ DENC = -37070.76416996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.44039407
PAW double counting = 34800.49628169 -34131.79597558
entropy T*S EENTRO = 0.00581715
eigenvalues EBANDS = -2600.16589485
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83579793 eV
energy without entropy = -444.84161507 energy(sigma->0) = -444.83773697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.6215899E+00 (-0.6705342E+00)
number of electron 325.9999870 magnetization
augmentation part 9.6155560 magnetization
Broyden mixing:
rms(total) = 0.91105E+00 rms(broyden)= 0.89869E+00
rms(prec ) = 0.10276E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8933
2.0834 1.0275 1.0275 0.7123 0.7123 0.4063 0.2835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.06587536
-Hartree energ DENC = -37073.38227128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.73782803
PAW double counting = 33847.45732776 -33178.15123612
entropy T*S EENTRO = 0.00715642
eigenvalues EBANDS = -2596.83076236
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21420798 eV
energy without entropy = -444.22136440 energy(sigma->0) = -444.21659345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.8850297E-01 (-0.4871413E+00)
number of electron 325.9999900 magnetization
augmentation part 8.9112452 magnetization
Broyden mixing:
rms(total) = 0.66936E+00 rms(broyden)= 0.65836E+00
rms(prec ) = 0.71398E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9156
2.2366 1.5117 1.0355 0.7884 0.5382 0.5382 0.4044 0.2716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.06587536
-Hartree energ DENC = -37071.67123920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98985609
PAW double counting = 34679.75826253 -34010.49782272
entropy T*S EENTRO = 0.01756193
eigenvalues EBANDS = -2599.67007319
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12570500 eV
energy without entropy = -444.14326693 energy(sigma->0) = -444.13155898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.3521863E+00 (-0.2268495E+00)
number of electron 325.9999884 magnetization
augmentation part 9.2862995 magnetization
Broyden mixing:
rms(total) = 0.32422E+00 rms(broyden)= 0.31941E+00
rms(prec ) = 0.35509E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8950
2.2734 1.5409 0.8933 0.8933 0.6064 0.6064 0.5800 0.3926 0.2688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.06587536
-Hartree energ DENC = -37074.60770388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99669315
PAW double counting = 34502.24185628 -33832.75260338
entropy T*S EENTRO = -0.05278462
eigenvalues EBANDS = -2596.54672582
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.77351871 eV
energy without entropy = -443.72073410 energy(sigma->0) = -443.75592384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2713588E-02 (-0.1289739E-01)
number of electron 325.9999889 magnetization
augmentation part 9.1814820 magnetization
Broyden mixing:
rms(total) = 0.11715E+00 rms(broyden)= 0.11601E+00
rms(prec ) = 0.12005E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9580
2.2385 1.5720 1.5720 0.6975 0.6975 0.7924 0.7924 0.5531 0.3963 0.2687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.06587536
-Hartree energ DENC = -37072.46641725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02446368
PAW double counting = 34580.36063943 -33910.85185378
entropy T*S EENTRO = -0.03097377
eigenvalues EBANDS = -2598.75441300
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.77080513 eV
energy without entropy = -443.73983136 energy(sigma->0) = -443.76048054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.4435902E-01 (-0.1569927E-01)
number of electron 325.9999882 magnetization
augmentation part 9.3255642 magnetization
Broyden mixing:
rms(total) = 0.36385E+00 rms(broyden)= 0.36256E+00
rms(prec ) = 0.40256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0027
2.4800 1.4126 1.4126 1.4075 0.9535 0.9535 0.6279 0.6279 0.4940 0.3925
0.2682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.06587536
-Hartree energ DENC = -37074.47738408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.04536088
PAW double counting = 34668.31980960 -33998.83013773
entropy T*S EENTRO = -0.05717109
eigenvalues EBANDS = -2596.76339130
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.81516415 eV
energy without entropy = -443.75799306 energy(sigma->0) = -443.79610712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2352
total energy-change (2. order) : 0.4459445E-01 (-0.3733818E-01)
number of electron 325.9999894 magnetization
augmentation part 9.0992447 magnetization
Broyden mixing:
rms(total) = 0.17744E+00 rms(broyden)= 0.17092E+00
rms(prec ) = 0.18724E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9504
2.4957 1.3665 1.3665 1.3472 0.9877 0.9877 0.6368 0.6368 0.5826 0.3974
0.2677 0.3323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.06587536
-Hartree energ DENC = -37073.33787428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19718008
PAW double counting = 34803.99021879 -34134.52223022
entropy T*S EENTRO = 0.00062449
eigenvalues EBANDS = -2598.04623812
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.77056970 eV
energy without entropy = -443.77119419 energy(sigma->0) = -443.77077786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.9767646E-02 (-0.1480285E-02)
number of electron 325.9999890 magnetization
augmentation part 9.1341144 magnetization
Broyden mixing:
rms(total) = 0.79109E-01 rms(broyden)= 0.78929E-01
rms(prec ) = 0.88671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9643
2.5382 1.7366 1.7366 1.0796 1.0124 1.0124 0.6177 0.6177 0.5913 0.2681
0.3932 0.4662 0.4662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.06587536
-Hartree energ DENC = -37073.74945115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19142515
PAW double counting = 34792.69321592 -34123.21195084
entropy T*S EENTRO = -0.01965707
eigenvalues EBANDS = -2597.63166893
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.78033735 eV
energy without entropy = -443.76068028 energy(sigma->0) = -443.77378499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.2937381E-02 (-0.3421664E-03)
number of electron 325.9999891 magnetization
augmentation part 9.1328782 magnetization
Broyden mixing:
rms(total) = 0.86881E-01 rms(broyden)= 0.86838E-01
rms(prec ) = 0.94905E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0013
2.5955 2.0430 2.0430 0.9414 0.9414 0.9686 0.9686 0.6105 0.6105 0.7676
0.5025 0.2680 0.3946 0.3636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.06587536
-Hartree energ DENC = -37074.73648052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23062364
PAW double counting = 34826.23958542 -34156.76921050
entropy T*S EENTRO = -0.01365410
eigenvalues EBANDS = -2596.68188823
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.78327473 eV
energy without entropy = -443.76962062 energy(sigma->0) = -443.77872336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.1587490E-04 (-0.2409311E-03)
number of electron 325.9999889 magnetization
augmentation part 9.1644156 magnetization
Broyden mixing:
rms(total) = 0.12497E-01 rms(broyden)= 0.87272E-02
rms(prec ) = 0.10790E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0152
2.6336 2.6336 1.4316 1.1492 1.1492 1.2244 0.6133 0.6133 0.8511 0.7209
0.7209 0.2680 0.4608 0.3917 0.3658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.06587536
-Hartree energ DENC = -37075.67932901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25682722
PAW double counting = 34841.26302261 -34171.79268350
entropy T*S EENTRO = -0.03148179
eigenvalues EBANDS = -2595.74736395
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.78325885 eV
energy without entropy = -443.75177707 energy(sigma->0) = -443.77276492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.7418033E-02 (-0.1601186E-03)
number of electron 325.9999888 magnetization
augmentation part 9.1818041 magnetization
Broyden mixing:
rms(total) = 0.44624E-01 rms(broyden)= 0.44152E-01
rms(prec ) = 0.48378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0052
2.7947 2.5475 1.2523 1.2523 1.3358 1.3358 0.6171 0.6171 0.6608 0.6608
0.7996 0.6457 0.5226 0.2680 0.3962 0.3766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.06587536
-Hartree energ DENC = -37075.84478198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25091489
PAW double counting = 34833.32361794 -34163.85122916
entropy T*S EENTRO = -0.03920924
eigenvalues EBANDS = -2595.57773889
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.79067689 eV
energy without entropy = -443.75146765 energy(sigma->0) = -443.77760714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.4604704E-03 (-0.8287699E-04)
number of electron 325.9999890 magnetization
augmentation part 9.1636952 magnetization
Broyden mixing:
rms(total) = 0.91751E-02 rms(broyden)= 0.81606E-02
rms(prec ) = 0.92711E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0759
3.1236 2.5096 1.8863 1.5296 1.5296 0.8396 0.8396 0.9080 0.8602 0.8602
0.6161 0.6161 0.6427 0.2680 0.4894 0.3952 0.3773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.06587536
-Hartree energ DENC = -37075.72694340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25565499
PAW double counting = 34837.72686543 -34168.25939175
entropy T*S EENTRO = -0.03014004
eigenvalues EBANDS = -2595.70401121
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.79021641 eV
energy without entropy = -443.76007637 energy(sigma->0) = -443.78016973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3333417E-02 (-0.8424095E-04)
number of electron 325.9999889 magnetization
augmentation part 9.1742955 magnetization
Broyden mixing:
rms(total) = 0.18000E-01 rms(broyden)= 0.17916E-01
rms(prec ) = 0.20105E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1189
3.7276 2.6746 1.9501 1.5594 1.1862 1.1862 1.0943 0.9082 0.9082 0.7779
0.7779 0.6161 0.6161 0.6257 0.2680 0.4902 0.3954 0.3776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.06587536
-Hartree energ DENC = -37076.03672513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26005234
PAW double counting = 34833.04945371 -34163.58369632
entropy T*S EENTRO = -0.03350364
eigenvalues EBANDS = -2595.39688036
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.79354983 eV
energy without entropy = -443.76004619 energy(sigma->0) = -443.78238195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.8446696E-03 (-0.2473835E-04)
number of electron 325.9999890 magnetization
augmentation part 9.1668240 magnetization
Broyden mixing:
rms(total) = 0.49184E-02 rms(broyden)= 0.45187E-02
rms(prec ) = 0.49652E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1744
4.0509 2.5380 2.5380 1.5260 1.5260 1.3868 1.0652 0.8456 0.8456 0.8650
0.8650 0.8738 0.6157 0.6157 0.6238 0.2680 0.4914 0.3955 0.3778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.06587536
-Hartree energ DENC = -37076.10419592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26456372
PAW double counting = 34831.32182825 -34161.85882533
entropy T*S EENTRO = -0.02978417
eigenvalues EBANDS = -2595.33573061
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.79439450 eV
energy without entropy = -443.76461033 energy(sigma->0) = -443.78446644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.9041268E-03 (-0.1969655E-04)
number of electron 325.9999890 magnetization
augmentation part 9.1630478 magnetization
Broyden mixing:
rms(total) = 0.10048E-01 rms(broyden)= 0.99773E-02
rms(prec ) = 0.10843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1505
3.9605 2.5852 2.4895 1.6021 1.6021 1.3099 0.8736 0.8736 0.9536 0.9536
0.9332 0.6154 0.6154 0.7283 0.7283 0.6535 0.2680 0.4905 0.3954 0.3777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.06587536
-Hartree energ DENC = -37076.11919037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26850416
PAW double counting = 34834.74091959 -34165.27939462
entropy T*S EENTRO = -0.02865887
eigenvalues EBANDS = -2595.32522808
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.79529863 eV
energy without entropy = -443.76663975 energy(sigma->0) = -443.78574567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.7191534E-04 (-0.2608494E-05)
number of electron 325.9999890 magnetization
augmentation part 9.1643751 magnetization
Broyden mixing:
rms(total) = 0.64382E-02 rms(broyden)= 0.64359E-02
rms(prec ) = 0.69657E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1995
4.0822 2.7310 2.7310 1.6591 1.6591 1.1915 1.1915 1.0945 1.0945 0.9108
0.8671 0.8671 0.8568 0.8568 0.6157 0.6157 0.6328 0.2680 0.4910 0.3954
0.3777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.06587536
-Hartree energ DENC = -37076.09983546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26604535
PAW double counting = 34834.27385357 -34164.81199039
entropy T*S EENTRO = -0.02931339
eigenvalues EBANDS = -2595.34187978
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.79537054 eV
energy without entropy = -443.76605716 energy(sigma->0) = -443.78559941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.2697411E-03 (-0.6327373E-05)
number of electron 325.9999889 magnetization
augmentation part 9.1670129 magnetization
Broyden mixing:
rms(total) = 0.15809E-02 rms(broyden)= 0.13543E-02
rms(prec ) = 0.14671E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2626
5.3940 2.7491 2.7491 1.8629 1.8629 1.2182 1.2182 1.0708 1.0708 0.9212
0.9212 0.8283 0.8283 0.6157 0.6157 0.9362 0.7536 0.6296 0.2680 0.4911
0.3954 0.3777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.06587536
-Hartree energ DENC = -37076.10411232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26441262
PAW double counting = 34833.01377504 -34163.55035002
entropy T*S EENTRO = -0.03078750
eigenvalues EBANDS = -2595.33632768
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.79564028 eV
energy without entropy = -443.76485279 energy(sigma->0) = -443.78537779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.1786257E-03 (-0.1744122E-05)
number of electron 325.9999889 magnetization
augmentation part 9.1665301 magnetization
Broyden mixing:
rms(total) = 0.67462E-03 rms(broyden)= 0.67358E-03
rms(prec ) = 0.74272E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2841
5.8888 2.7210 2.7210 1.9093 1.9093 1.3323 1.3323 1.0804 1.0804 0.6157
0.6157 0.9137 0.9137 0.8409 0.8409 0.9821 0.8369 0.8369 0.6318 0.2680
0.4911 0.3954 0.3777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.06587536
-Hartree energ DENC = -37076.13193963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26563376
PAW double counting = 34834.39854551 -34164.93557207
entropy T*S EENTRO = -0.03044394
eigenvalues EBANDS = -2595.30979209
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.79581891 eV
energy without entropy = -443.76537497 energy(sigma->0) = -443.78567093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.4822798E-04 (-0.5494626E-06)
number of electron 325.9999889 magnetization
augmentation part 9.1678186 magnetization
Broyden mixing:
rms(total) = 0.26959E-02 rms(broyden)= 0.26763E-02
rms(prec ) = 0.29459E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3325
6.7444 3.1528 2.4049 1.7786 1.7786 1.6244 1.6244 1.2105 1.2105 0.6157
0.6157 0.9108 0.9108 0.8358 0.8358 0.8868 0.8868 0.8951 0.8951 0.6311
0.2680 0.4911 0.3954 0.3777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.06587536
-Hartree energ DENC = -37076.12030771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26383515
PAW double counting = 34833.49381023 -34164.03048279
entropy T*S EENTRO = -0.03095195
eigenvalues EBANDS = -2595.31951963
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.79586714 eV
energy without entropy = -443.76491518 energy(sigma->0) = -443.78554982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.2853726E-04 (-0.5650706E-06)
number of electron 325.9999889 magnetization
augmentation part 9.1666767 magnetization
Broyden mixing:
rms(total) = 0.39812E-03 rms(broyden)= 0.31267E-03
rms(prec ) = 0.35449E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3370
6.9894 2.9157 2.3843 2.3843 1.6339 1.6339 1.7367 1.1818 1.1818 0.9203
0.9203 0.6157 0.6157 0.8169 0.8169 0.9993 0.8980 0.8980 0.8594 0.8594
0.6318 0.2680 0.4911 0.3954 0.3777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.06587536
-Hartree energ DENC = -37076.09985348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26315687
PAW double counting = 34833.28264516 -34163.81943571
entropy T*S EENTRO = -0.03045661
eigenvalues EBANDS = -2595.33970147
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.79589568 eV
energy without entropy = -443.76543907 energy(sigma->0) = -443.78574347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1910943E-04 (-0.1481727E-06)
number of electron 325.9999889 magnetization
augmentation part 9.1669762 magnetization
Broyden mixing:
rms(total) = 0.56516E-03 rms(broyden)= 0.56370E-03
rms(prec ) = 0.61070E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3663
7.2807 2.8503 2.6961 2.6961 1.6584 1.6584 1.2819 1.2819 1.3190 1.3190
0.6157 0.6157 0.9247 0.9247 0.8275 0.8275 1.0254 0.9533 0.9533 0.8255
0.8255 0.6312 0.2680 0.4911 0.3954 0.3777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.06587536
-Hartree energ DENC = -37076.10944889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26344487
PAW double counting = 34833.45027080 -34163.98702440
entropy T*S EENTRO = -0.03060998
eigenvalues EBANDS = -2595.33029675
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.79591479 eV
energy without entropy = -443.76530481 energy(sigma->0) = -443.78571146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.1439505E-04 (-0.9734430E-07)
number of electron 325.9999889 magnetization
augmentation part 9.1670852 magnetization
Broyden mixing:
rms(total) = 0.76457E-03 rms(broyden)= 0.76404E-03
rms(prec ) = 0.84386E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3557
7.3458 2.8426 2.6967 2.3989 1.9432 1.4909 1.4909 1.3498 1.3498 1.1342
1.1342 1.1223 0.6157 0.6157 0.9053 0.9053 0.8240 0.8240 0.8847 0.8847
0.8407 0.8407 0.2680 0.6313 0.4911 0.3777 0.3954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.06587536
-Hartree energ DENC = -37076.11526095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26368965
PAW double counting = 34833.54183655 -34164.07842678
entropy T*S EENTRO = -0.03063164
eigenvalues EBANDS = -2595.32488557
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.79592918 eV
energy without entropy = -443.76529754 energy(sigma->0) = -443.78571863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5570455E-05 (-0.7747213E-07)
number of electron 325.9999889 magnetization
augmentation part 9.1670852 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.06587536
-Hartree energ DENC = -37076.11094703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26371983
PAW double counting = 34833.60540370 -34164.14200695
entropy T*S EENTRO = -0.03048794
eigenvalues EBANDS = -2595.32936592
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.79593475 eV
energy without entropy = -443.76544681 energy(sigma->0) = -443.78577210
--------------------------------------------------------------------------------------------------------
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 -89.8372 2 -89.8662 3 -89.8371 4 -89.8407 5 -89.9686
6 -89.9798 7 -89.7041 8 -90.1802 9 -89.7139 10 -90.1726
11 -90.3788 12 -89.8111 13 -89.8466 14 -89.8179 15 -89.8895
16 -89.9670 17 -89.9840 18 -89.8181 19 -90.1682 20 -89.8246
21 -90.1767 22 -89.8358 23 -89.8751 24 -89.8369 25 -89.8323
26 -90.0549 27 -89.9750 28 -89.6851 29 -90.1817 30 -89.7000
31 -90.1743 32 -89.8134 33 -89.8477 34 -89.8175 35 -89.8884
36 -89.9414 37 -90.0840 38 -89.8428 39 -90.1676 40 -89.8538
41 -90.1788 42 -90.1887 43 -76.4827 44 -76.8048 45 -76.9556
46 -76.9604 47 -76.7112 48 -76.3337 49 -76.9591 50 -76.9572
51 -76.4608 52 -76.7756 53 -76.9532 54 -76.9584 55 -76.7556
56 -76.5059 57 -76.9600 58 -76.9545 59 -40.0011 60 -40.2641
61 -40.2972 62 -39.9124 63 -40.3277 64 -40.2932 65 -40.2668
66 -40.2315 67 -39.9179 68 -40.2709 69 -40.2930 70 -39.8987
71 -40.2949 72 -40.2636 73 -37.5383 74 -67.8006 75 -80.6049
76 -80.6322 77 -80.3132 78 -80.7299 79 -78.5297 80 -78.3100
E-fermi : -0.8785 XC(G=0): -5.5517 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1378 2.00000
2 -24.9342 2.00000
3 -24.5936 2.00000
4 -24.3568 2.00000
5 -21.9288 2.00000
6 -21.7002 2.00000
7 -21.6571 2.00000
8 -21.5818 2.00000
9 -21.1692 2.00000
10 -21.1689 2.00000
11 -21.1656 2.00000
12 -21.1627 2.00000
13 -21.0207 2.00000
14 -20.9636 2.00000
15 -20.7459 2.00000
16 -20.7291 2.00000
17 -20.6682 2.00000
18 -20.5779 2.00000
19 -20.5389 2.00000
20 -20.4635 2.00000
21 -20.4160 2.00000
22 -20.4019 2.00000
23 -15.8175 2.00000
24 -12.3529 2.00000
25 -11.6686 2.00000
26 -11.3523 2.00000
27 -11.2777 2.00000
28 -10.9263 2.00000
29 -10.9010 2.00000
30 -10.7214 2.00000
31 -10.5811 2.00000
32 -10.4148 2.00000
33 -10.4056 2.00000
34 -10.2968 2.00000
35 -10.2835 2.00000
36 -10.1815 2.00000
37 -10.1671 2.00000
38 -10.0678 2.00000
39 -10.0375 2.00000
40 -10.0259 2.00000
41 -9.6843 2.00000
42 -9.6607 2.00000
43 -9.6267 2.00000
44 -9.6091 2.00000
45 -9.4822 2.00000
46 -9.3559 2.00000
47 -9.2665 2.00000
48 -9.1497 2.00000
49 -9.0651 2.00000
50 -8.8495 2.00000
51 -8.8331 2.00000
52 -8.6842 2.00000
53 -8.6587 2.00000
54 -8.4564 2.00000
55 -8.3018 2.00000
56 -8.1005 2.00000
57 -8.0006 2.00000
58 -7.9020 2.00000
59 -7.7930 2.00000
60 -7.7734 2.00000
61 -7.6598 2.00000
62 -7.6212 2.00000
63 -7.5538 2.00000
64 -7.4797 2.00000
65 -7.1156 2.00000
66 -7.0316 2.00000
67 -6.9819 2.00000
68 -6.9700 2.00000
69 -6.9417 2.00000
70 -6.8725 2.00000
71 -6.8393 2.00000
72 -6.7842 2.00000
73 -6.7342 2.00000
74 -6.6680 2.00000
75 -6.6040 2.00000
76 -6.5679 2.00000
77 -6.4767 2.00000
78 -6.3234 2.00000
79 -6.2627 2.00000
80 -6.2115 2.00000
81 -5.9242 2.00000
82 -5.8227 2.00000
83 -5.7285 2.00000
84 -5.7018 2.00000
85 -5.6718 2.00000
86 -5.6264 2.00000
87 -5.5964 2.00000
88 -5.5704 2.00000
89 -5.5015 2.00000
90 -5.4378 2.00000
91 -5.3038 2.00000
92 -5.2732 2.00000
93 -5.1742 2.00000
94 -5.0764 2.00000
95 -5.0173 2.00000
96 -4.9851 2.00000
97 -4.9824 2.00000
98 -4.9066 2.00000
99 -4.8995 2.00000
100 -4.8201 2.00000
101 -4.7451 2.00000
102 -4.7244 2.00000
103 -4.6834 2.00000
104 -4.6565 2.00000
105 -4.6208 2.00000
106 -4.6187 2.00000
107 -4.5726 2.00000
108 -4.5303 2.00000
109 -4.4913 2.00000
110 -4.4515 2.00000
111 -4.4394 2.00000
112 -4.4070 2.00000
113 -4.3582 2.00000
114 -4.3489 2.00000
115 -4.3452 2.00000
116 -4.2123 2.00000
117 -4.1758 2.00000
118 -4.1178 2.00000
119 -4.1048 2.00000
120 -4.0987 2.00000
121 -4.0318 2.00000
122 -3.9731 2.00000
123 -3.9582 2.00000
124 -3.7373 2.00000
125 -3.7095 2.00000
126 -3.6925 2.00000
127 -3.6802 2.00000
128 -3.5743 2.00000
129 -3.5147 2.00000
130 -3.4711 2.00000
131 -3.4553 2.00000
132 -3.4284 2.00000
133 -3.4086 2.00000
134 -3.1841 2.00000
135 -3.1431 2.00000
136 -2.6588 2.00000
137 -2.6233 2.00000
138 -2.6074 2.00000
139 -2.5444 2.00000
140 -2.4786 2.00000
141 -2.4375 2.00000
142 -2.3189 2.00000
143 -2.3087 2.00000
144 -2.2987 2.00000
145 -2.2817 2.00000
146 -2.2444 2.00000
147 -2.2314 2.00000
148 -2.2234 2.00000
149 -2.2130 2.00000
150 -2.1516 2.00000
151 -2.0772 2.00000
152 -2.0398 2.00000
153 -1.9531 2.00000
154 -1.9374 2.00000
155 -1.7939 2.00000
156 -1.7320 2.00000
157 -1.6292 2.00000
158 -1.5891 2.00001
159 -1.4322 2.00064
160 -1.1758 2.05650
161 -1.0523 2.01128
162 -0.9517 1.57581
163 -0.8385 0.66926
164 -0.6350 -0.07090
165 0.3182 -0.00000
166 0.6416 -0.00000
167 0.6490 -0.00000
168 0.7117 -0.00000
169 0.7166 -0.00000
170 0.7206 -0.00000
171 0.8964 -0.00000
172 0.9238 -0.00000
173 0.9718 -0.00000
174 1.0052 -0.00000
175 1.0677 -0.00000
176 1.2152 -0.00000
177 1.2346 -0.00000
178 1.3808 -0.00000
179 1.5700 -0.00000
180 1.6130 -0.00000
181 1.7107 -0.00000
182 1.7186 -0.00000
183 2.0834 -0.00000
184 2.0901 -0.00000
185 2.1518 -0.00000
186 2.2239 -0.00000
187 2.2621 -0.00000
188 2.2919 -0.00000
189 2.4122 -0.00000
190 2.4482 -0.00000
191 2.4734 -0.00000
192 2.4964 -0.00000
193 2.5318 -0.00000
194 2.5596 -0.00000
195 2.5786 -0.00000
196 2.8166 -0.00000
197 2.8224 -0.00000
198 2.8923 -0.00000
199 3.0012 -0.00000
200 3.1670 -0.00000
201 3.1881 -0.00000
202 3.1952 -0.00000
203 3.2039 -0.00000
204 3.2154 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1368 2.00000
2 -24.9339 2.00000
3 -24.5930 2.00000
4 -24.3563 2.00000
5 -21.9285 2.00000
6 -21.5430 2.00000
7 -21.5413 2.00000
8 -21.5101 2.00000
9 -21.5083 2.00000
10 -21.4211 2.00000
11 -21.3950 2.00000
12 -20.8498 2.00000
13 -20.8479 2.00000
14 -20.8097 2.00000
15 -20.8076 2.00000
16 -20.7436 2.00000
17 -20.6136 2.00000
18 -20.5905 2.00000
19 -20.5702 2.00000
20 -20.5238 2.00000
21 -20.4335 2.00000
22 -20.4150 2.00000
23 -15.8168 2.00000
24 -11.8228 2.00000
25 -11.8205 2.00000
26 -11.1907 2.00000
27 -11.1823 2.00000
28 -10.9564 2.00000
29 -10.9323 2.00000
30 -10.8157 2.00000
31 -10.8112 2.00000
32 -10.6950 2.00000
33 -10.6191 2.00000
34 -10.5288 2.00000
35 -10.5069 2.00000
36 -10.3174 2.00000
37 -10.2874 2.00000
38 -10.2787 2.00000
39 -10.2398 2.00000
40 -9.7047 2.00000
41 -9.6916 2.00000
42 -9.6552 2.00000
43 -9.5726 2.00000
44 -9.5504 2.00000
45 -9.4308 2.00000
46 -9.3843 2.00000
47 -9.3815 2.00000
48 -9.3569 2.00000
49 -9.3013 2.00000
50 -8.6740 2.00000
51 -8.6545 2.00000
52 -8.6114 2.00000
53 -8.4544 2.00000
54 -8.4457 2.00000
55 -8.3580 2.00000
56 -8.2476 2.00000
57 -8.0421 2.00000
58 -7.8553 2.00000
59 -7.7358 2.00000
60 -7.5295 2.00000
61 -7.5213 2.00000
62 -7.4576 2.00000
63 -7.4193 2.00000
64 -7.3085 2.00000
65 -7.2598 2.00000
66 -7.0071 2.00000
67 -6.9016 2.00000
68 -6.8586 2.00000
69 -6.8000 2.00000
70 -6.6587 2.00000
71 -6.6551 2.00000
72 -6.5812 2.00000
73 -6.5280 2.00000
74 -6.4539 2.00000
75 -6.3449 2.00000
76 -6.0437 2.00000
77 -6.0132 2.00000
78 -5.9465 2.00000
79 -5.9133 2.00000
80 -5.8541 2.00000
81 -5.7952 2.00000
82 -5.7863 2.00000
83 -5.6265 2.00000
84 -5.6057 2.00000
85 -5.5453 2.00000
86 -5.5062 2.00000
87 -5.4684 2.00000
88 -5.4316 2.00000
89 -5.4055 2.00000
90 -5.3627 2.00000
91 -5.3542 2.00000
92 -5.3099 2.00000
93 -5.2344 2.00000
94 -5.1833 2.00000
95 -5.1457 2.00000
96 -5.0904 2.00000
97 -4.9946 2.00000
98 -4.9706 2.00000
99 -4.9529 2.00000
100 -4.9257 2.00000
101 -4.8801 2.00000
102 -4.8559 2.00000
103 -4.8224 2.00000
104 -4.8043 2.00000
105 -4.6663 2.00000
106 -4.6475 2.00000
107 -4.6109 2.00000
108 -4.5848 2.00000
109 -4.5185 2.00000
110 -4.5100 2.00000
111 -4.4865 2.00000
112 -4.4423 2.00000
113 -4.3895 2.00000
114 -4.3169 2.00000
115 -4.2913 2.00000
116 -4.2443 2.00000
117 -4.2324 2.00000
118 -4.2264 2.00000
119 -4.1661 2.00000
120 -4.1339 2.00000
121 -4.0270 2.00000
122 -4.0197 2.00000
123 -3.9574 2.00000
124 -3.9013 2.00000
125 -3.8828 2.00000
126 -3.8206 2.00000
127 -3.7989 2.00000
128 -3.7587 2.00000
129 -3.6586 2.00000
130 -3.6182 2.00000
131 -3.4092 2.00000
132 -3.3889 2.00000
133 -3.3352 2.00000
134 -3.3183 2.00000
135 -3.2396 2.00000
136 -3.2347 2.00000
137 -3.0812 2.00000
138 -3.0690 2.00000
139 -3.0620 2.00000
140 -3.0042 2.00000
141 -2.8807 2.00000
142 -2.8434 2.00000
143 -2.6647 2.00000
144 -2.6387 2.00000
145 -2.6020 2.00000
146 -2.4722 2.00000
147 -2.3216 2.00000
148 -2.3191 2.00000
149 -2.2428 2.00000
150 -2.2039 2.00000
151 -2.1978 2.00000
152 -2.1467 2.00000
153 -2.1266 2.00000
154 -2.0276 2.00000
155 -2.0248 2.00000
156 -1.9032 2.00000
157 -1.8908 2.00000
158 -1.8288 2.00000
159 -1.8158 2.00000
160 -1.6942 2.00000
161 -1.6745 2.00000
162 -1.5863 2.00001
163 -1.0631 2.03048
164 -0.8373 0.65949
165 0.3879 -0.00000
166 0.3969 -0.00000
167 0.8555 -0.00000
168 0.8582 -0.00000
169 1.5655 -0.00000
170 1.5825 -0.00000
171 1.6282 -0.00000
172 1.6324 -0.00000
173 1.6460 -0.00000
174 1.6670 -0.00000
175 1.8029 -0.00000
176 1.8047 -0.00000
177 1.9953 -0.00000
178 2.0091 -0.00000
179 2.2152 -0.00000
180 2.2205 -0.00000
181 2.2644 -0.00000
182 2.2705 -0.00000
183 2.3753 -0.00000
184 2.3820 -0.00000
185 2.4001 -0.00000
186 2.4075 -0.00000
187 2.4175 -0.00000
188 2.4295 -0.00000
189 2.6141 -0.00000
190 2.6208 -0.00000
191 2.6493 -0.00000
192 2.6742 -0.00000
193 2.8278 -0.00000
194 2.8459 -0.00000
195 3.3436 -0.00000
196 3.3450 -0.00000
197 3.4363 -0.00000
198 3.4377 -0.00000
199 3.5052 -0.00000
200 3.5161 -0.00000
201 3.5321 -0.00000
202 3.5433 -0.00000
203 3.6330 -0.00000
204 3.6551 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1372 2.00000
2 -24.9337 2.00000
3 -24.5932 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
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Hartree 32733.86304-27433.61273 31775.89280 72.26083 -73.36314 -56.66541
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Total -4.6999501 -18.8575147 -18.9144666 0.4971540 -2.0558328 -1.6717605
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 400.00
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0.420E+02 -.320E+03 0.517E+02 -.707E+02 0.321E+03 -.320E+02 0.288E+02 -.151E+01 -.197E+02 -.187E-03 0.109E-02 0.451E-03
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0.259E+02 0.620E+03 0.502E+02 -.495E+02 -.641E+03 -.564E+02 0.236E+02 0.210E+02 0.618E+01 -.314E-04 0.502E-04 0.760E-04
0.261E+02 0.622E+03 -.500E+02 -.500E+02 -.643E+03 0.565E+02 0.238E+02 0.210E+02 -.649E+01 -.433E-04 -.608E-03 -.488E-03
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0.261E+02 0.622E+03 0.507E+02 -.499E+02 -.643E+03 -.571E+02 0.238E+02 0.210E+02 0.643E+01 -.419E-04 -.859E-03 0.350E-04
0.260E+02 0.618E+03 -.505E+02 -.497E+02 -.639E+03 0.565E+02 0.237E+02 0.207E+02 -.598E+01 -.339E-04 -.246E-03 0.371E-03
0.404E+02 -.864E+02 0.310E+02 -.455E+02 0.873E+02 -.355E+02 0.511E+01 -.948E+00 0.449E+01 -.597E-04 0.673E-04 -.665E-04
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.824E+00 -.467E+01 -.182E-04 0.224E-05 0.238E-04
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0.412E+02 -.854E+02 -.291E+02 -.463E+02 0.865E+02 0.335E+02 0.506E+01 -.107E+01 -.445E+01 0.147E-03 0.789E-04 -.120E-03
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-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.859E+00 -.471E+01 -.338E-04 -.127E-03 -.583E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.109E+03 -.351E+02 -.528E+01 0.862E+00 0.465E+01 -.288E-04 -.119E-04 0.797E-04
-.364E+02 -.115E+03 0.206E+02 0.419E+02 0.121E+03 -.206E+02 -.563E+01 -.568E+01 -.828E-01 -.891E-04 0.106E-03 0.735E-04
0.375E+02 -.829E+02 0.291E+02 -.426E+02 0.839E+02 -.335E+02 0.512E+01 -.973E+00 0.436E+01 -.244E-04 0.103E-03 -.303E-04
-.412E+02 0.109E+03 -.310E+02 0.465E+02 -.110E+03 0.356E+02 -.528E+01 0.830E+00 -.468E+01 -.190E-04 -.240E-05 0.209E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.868E+00 0.471E+01 -.352E-04 -.116E-03 -.351E-04
0.342E+02 -.847E+02 -.332E+02 -.392E+02 0.857E+02 0.376E+02 0.498E+01 -.952E+00 -.440E+01 0.160E-03 0.730E-04 -.169E-03
-.417E+02 0.109E+03 -.311E+02 0.470E+02 -.110E+03 0.358E+02 -.531E+01 0.865E+00 -.470E+01 -.277E-04 -.132E-03 -.533E-04
-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.528E+01 0.837E+00 0.466E+01 -.330E-04 -.141E-04 0.780E-04
0.167E+02 -.131E+03 -.195E+02 -.170E+02 0.137E+03 0.197E+02 0.262E+00 -.601E+01 -.882E-01 0.113E-03 0.454E-03 -.101E-03
0.236E+02 -.465E+03 -.309E+02 -.250E+02 0.466E+03 0.322E+02 0.103E+01 -.166E+01 -.137E+01 0.147E-03 0.159E-02 -.587E-04
-.212E+03 -.750E+03 -.632E+02 0.254E+03 0.763E+03 0.566E+02 -.420E+02 -.135E+02 0.668E+01 -.516E-03 0.141E-02 -.503E-03
-.171E+02 -.756E+03 0.346E+03 0.227E+02 0.775E+03 -.392E+03 -.536E+01 -.188E+02 0.456E+02 0.452E-03 0.121E-02 0.115E-02
0.489E+02 -.780E+03 -.335E+03 -.600E+02 0.797E+03 0.379E+03 0.112E+02 -.170E+02 -.433E+02 -.765E-04 0.121E-02 -.116E-02
0.200E+03 -.737E+03 0.394E+02 -.238E+03 0.748E+03 -.304E+02 0.381E+02 -.110E+02 -.924E+01 0.430E-03 0.129E-02 0.637E-03
0.113E+03 -.818E+03 -.155E+03 -.116E+03 0.828E+03 0.159E+03 0.352E+01 -.103E+02 -.457E+01 0.129E-02 -.585E-03 -.109E-02
-.175E+03 -.763E+03 0.243E+03 0.180E+03 0.764E+03 -.249E+03 -.529E+01 0.263E-01 0.620E+01 -.118E-02 0.109E-02 0.243E-02
-----------------------------------------------------------------------------------------------
-.791E+02 0.122E+02 0.140E+02 0.568E-13 -.239E-11 0.114E-12 0.791E+02 -.122E+02 -.139E+02 0.747E-03 0.130E-01 0.947E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50077 7.77682 0.68212 -0.001445 0.001500 0.011634
6.50403 9.75367 4.81880 -0.007494 0.001455 -0.013530
0.75258 7.77481 2.09259 0.000723 -0.001959 -0.013732
0.75486 9.70332 3.44473 -0.003513 -0.006149 0.012756
6.56001 13.71178 4.72802 -0.030066 -0.029038 -0.009174
0.79146 13.60756 3.32747 0.008566 -0.037611 0.071814
6.50115 11.60719 0.71057 0.010087 -0.025235 0.013546
6.47327 5.80551 4.79190 0.002072 0.002317 -0.006792
0.75947 11.60632 2.08992 0.007593 -0.000228 -0.008276
0.72534 5.78800 3.40242 0.001627 -0.001467 0.008743
2.61108 16.67744 5.68614 -0.261963 -0.496092 1.271530
6.50215 7.79127 6.11615 0.006066 -0.002323 0.013581
6.50688 9.71518 10.17656 0.000915 -0.005786 -0.013734
0.75428 7.80254 7.51950 0.003443 -0.014018 -0.014447
0.76195 9.78038 8.80264 -0.003905 -0.028347 0.028060
6.50872 13.59604 10.29780 -0.030672 -0.004524 -0.102994
0.75396 13.68757 8.92790 0.064724 0.637181 -0.312520
6.51474 11.75154 6.08939 -0.007245 0.002623 0.001466
6.47330 5.78618 10.21716 0.005629 -0.000532 -0.014904
0.76107 11.76279 7.50119 -0.012501 0.064343 0.040817
0.72634 5.80942 8.83091 0.003946 -0.006793 0.008069
2.66819 7.77643 0.68294 0.001072 -0.001597 0.009506
2.67437 9.74343 4.81315 -0.000012 0.015786 -0.010979
4.58484 7.77711 2.09120 -0.000335 -0.000553 -0.010590
4.59135 9.70635 3.44295 -0.000344 -0.021661 0.020889
2.70924 13.66229 4.70226 0.052688 0.257590 0.131565
4.64271 13.63859 3.34553 -0.004627 -0.061944 0.042966
2.68608 11.60467 0.72140 -0.002313 -0.011145 0.005854
2.64163 5.80036 4.79087 0.003265 -0.000834 -0.008682
4.60043 11.62552 2.11405 0.007031 -0.037510 -0.042673
4.55750 5.78976 3.40149 0.005612 0.001192 0.008931
2.66837 7.78484 6.11572 0.004813 -0.002463 0.012307
2.67770 9.71574 10.18024 -0.001004 0.001901 -0.005035
4.58528 7.79571 7.51585 0.003922 -0.002488 -0.013319
4.59221 9.76879 8.80241 -0.001309 0.006762 0.012931
2.68038 13.59131 10.31018 -0.059560 -0.005139 -0.095933
4.58303 13.67757 8.91318 -0.043193 0.145217 -0.063107
2.68140 11.73050 6.09781 -0.011264 0.062289 -0.000562
2.64134 5.78594 10.21815 0.002661 -0.001900 -0.011514
4.59902 11.75316 7.50178 -0.001050 0.028765 0.011561
4.55708 5.80543 8.83100 0.002121 -0.004690 0.009251
4.60362 16.71464 8.03466 -0.380259 0.027187 -0.184911
2.71740 15.01758 5.64508 0.167457 0.359159 -0.139461
0.85817 14.92839 2.29291 -0.016579 0.062699 -0.046884
2.55782 4.50289 5.86531 -0.005448 -0.001110 -0.003009
0.64046 4.47995 2.34064 -0.007779 -0.003346 0.001120
2.77006 14.91154 0.50104 0.025264 0.029976 0.063611
0.91910 15.14962 8.16300 0.441367 -0.720153 0.283217
2.55687 4.48051 0.44564 -0.006262 -0.003397 -0.002830
0.64262 4.52207 7.74439 -0.005710 -0.006185 -0.000282
6.52559 15.05595 5.68375 0.034552 0.055906 0.006450
4.71045 14.93013 2.27656 -0.036898 0.059563 -0.019313
6.38874 4.51019 5.86869 -0.006694 -0.002011 -0.003362
4.47421 4.48194 2.33927 -0.008063 -0.000596 0.003879
6.60739 14.92570 0.47785 -0.051185 0.049027 0.109142
4.54443 15.07363 8.04627 0.031572 -0.221083 0.063140
6.38970 4.48115 0.44511 -0.006992 -0.001628 -0.003322
4.47304 4.51684 7.74617 -0.006099 -0.004840 0.001333
0.09348 15.03196 1.64070 0.005102 -0.005051 0.001197
7.14902 4.42569 6.52059 0.009710 -0.004992 0.004366
1.39897 4.38975 1.68929 0.009440 -0.004853 -0.007120
2.00695 15.03185 1.15287 0.011433 -0.001216 -0.020689
0.28427 15.83093 7.89551 -0.426439 0.048859 0.104973
7.14750 4.39247 1.09784 0.009027 -0.005595 0.003001
1.40408 4.43212 7.09467 0.007382 -0.006935 -0.005444
7.23693 15.73414 5.67291 -0.045171 -0.006092 -0.064521
3.93408 15.03795 1.63561 0.017380 -0.004740 0.033955
3.31707 4.41789 6.51798 0.010720 -0.004326 0.003422
5.23209 4.39208 1.68693 0.009070 -0.003422 -0.004308
5.84325 15.03195 1.13614 0.036397 0.028921 -0.032041
3.31559 4.39108 1.09702 0.007592 -0.003768 0.004206
5.23408 4.43042 7.09537 0.009309 -0.007709 -0.005936
3.47682 18.43740 6.94700 -0.030277 -0.303614 0.097520
3.53079 17.37331 6.92124 -0.359164 -1.294823 -0.066242
6.15275 17.07918 7.81899 0.128984 0.021223 -0.008954
2.77805 17.21304 4.21432 0.239652 0.175045 -0.534385
4.25974 17.23662 9.49847 0.096743 0.042659 0.295299
1.02889 16.92314 5.99358 -0.093896 0.036173 -0.219002
3.31225 20.01013 7.16572 0.506197 -0.201307 -0.677820
4.36420 19.29186 5.74964 -0.036192 1.409503 -0.005276
-----------------------------------------------------------------------------------
total drift: -0.019586 -0.001822 0.053666
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.7959347506 eV
energy without entropy= -443.7654468092 energy(sigma->0) = -443.78577210
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.926 0.061 1.711
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.705 0.923 0.167 1.794
6 0.710 0.928 0.153 1.791
7 0.726 0.940 0.059 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 0.627 0.941 0.470 2.038
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.925 0.057 1.707
15 0.724 0.923 0.060 1.707
16 0.712 0.926 0.154 1.792
17 0.704 0.909 0.164 1.776
18 0.726 0.919 0.055 1.700
19 0.706 0.917 0.149 1.773
20 0.727 0.917 0.055 1.698
21 0.706 0.915 0.149 1.770
22 0.725 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 1.718
26 0.704 0.914 0.167 1.785
27 0.711 0.923 0.153 1.786
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.148 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 0.061 1.708
36 0.712 0.924 0.154 1.789
37 0.703 0.912 0.169 1.785
38 0.725 0.920 0.056 1.701
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 1.770
42 0.629 0.957 0.488 2.073
43 1.237 2.960 0.005 4.202
44 1.247 2.937 0.009 4.193
45 1.247 2.932 0.009 4.189
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.238 2.955 0.009 4.201
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.943 0.010 4.197
52 1.247 2.937 0.009 4.193
53 1.247 2.933 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.248 2.934 0.009 4.191
56 1.235 2.973 0.005 4.213
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.148 0.006 0.000 0.154
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 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.134 0.004 0.000 0.139
74 0.964 2.254 0.008 3.226
75 1.472 3.755 0.005 5.232
76 1.475 3.755 0.006 5.236
77 1.474 3.754 0.006 5.233
78 1.471 3.756 0.005 5.232
79 1.498 3.567 0.001 5.066
80 1.499 3.567 0.001 5.068
--------------------------------------------------
tot 61.81 110.37 5.01 177.19
total amount of memory used by VASP MPI-rank0 810236. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9221. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 819.607
User time (sec): 817.627
System time (sec): 1.980
Elapsed time (sec): 819.709
Maximum memory used (kb): 1594856.
Average memory used (kb): N/A
Minor page faults: 192279
Major page faults: 0
Voluntary context switches: 9165