iterations/neb0_image08_iter35_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 16:04:08
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 25 2.35 12 2.35 4 2.35 18 2.36
3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.859 0.542 0.439- 51 1.64 6 2.37 18 2.37 27 2.38
6 0.104 0.538 0.306- 44 1.68 9 2.35 5 2.37 26 2.38
7 0.848 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.350 0.662 0.518- 76 1.62 43 1.67 80 1.71 74 1.73 78 1.74
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 35 2.35 15 2.36 1 2.36
14 0.100 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.39
17 0.102 0.542 0.822- 48 1.63 16 2.38 36 2.39 20 2.39
18 0.851 0.464 0.560- 2 2.36 5 2.37 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.691- 18 2.38 38 2.38 15 2.39 17 2.39
21 0.096 0.230 0.815- 50 1.69 19 2.36 39 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 25 2.35 4 2.36 32 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.542 0.436- 43 1.61 27 2.36 6 2.38 38 2.39
27 0.607 0.540 0.310- 52 1.68 26 2.36 30 2.37 5 2.38
28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.460 0.198- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.37
36 0.352 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.39
37 0.600 0.541 0.821- 56 1.63 36 2.38 40 2.38 16 2.39
38 0.351 0.465 0.561- 23 2.38 40 2.38 20 2.38 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.593 0.662 0.745- 77 1.59 75 1.60 56 1.65 74 1.69
43 0.357 0.596 0.516- 26 1.61 11 1.67
44 0.113 0.589 0.209- 59 1.01 6 1.68
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.116 0.604 0.779- 63 0.98 17 1.63
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.868 0.592 0.536- 66 0.99 5 1.64
52 0.615 0.591 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.67
56 0.597 0.596 0.745- 37 1.63 42 1.65
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.092 0.625 0.706- 48 0.98
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.949 0.622 0.528- 51 0.99
67 0.515 0.595 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.440 0.751 0.653- 79 0.98
74 0.441 0.688 0.651- 42 1.69 11 1.73
75 0.790 0.679 0.720- 42 1.60
76 0.275 0.680 0.385- 11 1.62
77 0.548 0.680 0.882- 42 1.59
78 0.140 0.665 0.578- 11 1.74
79 0.436 0.790 0.660- 73 0.98
80 0.558 0.676 0.471- 11 1.71
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)
0.849320730 0.307775370 0.062632810
0.849880870 0.385237130 0.444381040
0.099226580 0.307499670 0.192620820
0.099202370 0.383525520 0.317639780
0.858512920 0.542205430 0.438589910
0.104190420 0.537893590 0.306138670
0.848015570 0.458868710 0.066305640
0.845631340 0.229828110 0.442191450
0.099539480 0.458670270 0.192649920
0.095401430 0.229082420 0.313716490
0.349674300 0.661644270 0.517853350
0.849802940 0.308067280 0.564960730
0.849530980 0.384432940 0.939064150
0.099521050 0.309220510 0.694465170
0.100243890 0.387693130 0.813086050
0.851625150 0.537212120 0.950670550
0.102054670 0.542368060 0.822082330
0.850899060 0.464284160 0.560387740
0.845645580 0.229100850 0.942587230
0.100601030 0.466228430 0.691110590
0.095772690 0.230226450 0.814906980
0.349308080 0.307788950 0.062743870
0.349788640 0.385147960 0.443533050
0.599383710 0.307962700 0.192585830
0.600412760 0.383861890 0.318201240
0.354167730 0.542308510 0.435520730
0.606691430 0.540480570 0.310488980
0.353054800 0.458848860 0.068274190
0.345340450 0.229555840 0.442001260
0.602154470 0.460319730 0.197673400
0.595564750 0.229522410 0.313883410
0.348946830 0.307886590 0.564694320
0.350730490 0.384637330 0.939751650
0.599253570 0.308533350 0.693582370
0.600055480 0.386586010 0.812282140
0.352088320 0.536957980 0.952632800
0.600211990 0.540733910 0.820942350
0.351063050 0.464501940 0.560910270
0.345783730 0.229101730 0.942724240
0.601199830 0.464720600 0.691380100
0.595637390 0.229835320 0.814671830
0.593461260 0.661531470 0.745420120
0.356707410 0.595881400 0.515765900
0.112714920 0.589454330 0.209166420
0.334613720 0.178076980 0.540520540
0.084295820 0.177343070 0.215943080
0.363850750 0.589209510 0.046576960
0.115634670 0.603831180 0.779428710
0.334523670 0.177576990 0.041075210
0.084672130 0.179625380 0.713995290
0.867717860 0.591818850 0.536315980
0.615236420 0.591233560 0.211490780
0.834376590 0.178433430 0.540912920
0.584746390 0.177849780 0.215912640
0.861449790 0.589853110 0.043810420
0.597248420 0.596228830 0.744504800
0.834589060 0.177578920 0.040920280
0.584477820 0.178992930 0.714407140
0.012641130 0.594046720 0.149606760
0.933536200 0.175206590 0.601149810
0.183301880 0.173810370 0.155816430
0.263402310 0.593943410 0.106378440
0.091855020 0.625191980 0.705783880
0.933570940 0.173973870 0.101064910
0.184213610 0.175846530 0.654235230
0.948928070 0.621856410 0.528490800
0.514614810 0.594950100 0.151729420
0.433659110 0.174692010 0.600765930
0.683687410 0.174247610 0.155746710
0.762935170 0.594328980 0.105141620
0.433543610 0.174097300 0.101215780
0.683821100 0.175502920 0.654378050
0.440080200 0.751249560 0.652732180
0.441407950 0.687688530 0.650645630
0.789871880 0.679333250 0.720083160
0.274523510 0.679503740 0.385002800
0.547828080 0.679750610 0.882440400
0.139883490 0.664913500 0.578284060
0.435511450 0.789900550 0.660078350
0.557778560 0.675523420 0.470794360
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)
0.84932073 0.30777537 0.06263281
0.84988087 0.38523713 0.44438104
0.09922658 0.30749967 0.19262082
0.09920237 0.38352552 0.31763978
0.85851292 0.54220543 0.43858991
0.10419042 0.53789359 0.30613867
0.84801557 0.45886871 0.06630564
0.84563134 0.22982811 0.44219145
0.09953948 0.45867027 0.19264992
0.09540143 0.22908242 0.31371649
0.34967430 0.66164427 0.51785335
0.84980294 0.30806728 0.56496073
0.84953098 0.38443294 0.93906415
0.09952105 0.30922051 0.69446517
0.10024389 0.38769313 0.81308605
0.85162515 0.53721212 0.95067055
0.10205467 0.54236806 0.82208233
0.85089906 0.46428416 0.56038774
0.84564558 0.22910085 0.94258723
0.10060103 0.46622843 0.69111059
0.09577269 0.23022645 0.81490698
0.34930808 0.30778895 0.06274387
0.34978864 0.38514796 0.44353305
0.59938371 0.30796270 0.19258583
0.60041276 0.38386189 0.31820124
0.35416773 0.54230851 0.43552073
0.60669143 0.54048057 0.31048898
0.35305480 0.45884886 0.06827419
0.34534045 0.22955584 0.44200126
0.60215447 0.46031973 0.19767340
0.59556475 0.22952241 0.31388341
0.34894683 0.30788659 0.56469432
0.35073049 0.38463733 0.93975165
0.59925357 0.30853335 0.69358237
0.60005548 0.38658601 0.81228214
0.35208832 0.53695798 0.95263280
0.60021199 0.54073391 0.82094235
0.35106305 0.46450194 0.56091027
0.34578373 0.22910173 0.94272424
0.60119983 0.46472060 0.69138010
0.59563739 0.22983532 0.81467183
0.59346126 0.66153147 0.74542012
0.35670741 0.59588140 0.51576590
0.11271492 0.58945433 0.20916642
0.33461372 0.17807698 0.54052054
0.08429582 0.17734307 0.21594308
0.36385075 0.58920951 0.04657696
0.11563467 0.60383118 0.77942871
0.33452367 0.17757699 0.04107521
0.08467213 0.17962538 0.71399529
0.86771786 0.59181885 0.53631598
0.61523642 0.59123356 0.21149078
0.83437659 0.17843343 0.54091292
0.58474639 0.17784978 0.21591264
0.86144979 0.58985311 0.04381042
0.59724842 0.59622883 0.74450480
0.83458906 0.17757892 0.04092028
0.58447782 0.17899293 0.71440714
0.01264113 0.59404672 0.14960676
0.93353620 0.17520659 0.60114981
0.18330188 0.17381037 0.15581643
0.26340231 0.59394341 0.10637844
0.09185502 0.62519198 0.70578388
0.93357094 0.17397387 0.10106491
0.18421361 0.17584653 0.65423523
0.94892807 0.62185641 0.52849080
0.51461481 0.59495010 0.15172942
0.43365911 0.17469201 0.60076593
0.68368741 0.17424761 0.15574671
0.76293517 0.59432898 0.10514162
0.43354361 0.17409730 0.10121578
0.68382110 0.17550292 0.65437805
0.44008020 0.75124956 0.65273218
0.44140795 0.68768853 0.65064563
0.78987188 0.67933325 0.72008316
0.27452351 0.67950374 0.38500280
0.54782808 0.67975061 0.88244040
0.13988349 0.66491350 0.57828406
0.43551145 0.78990055 0.66007835
0.55777856 0.67552342 0.47079436
position of ions in cartesian coordinates (Angst):
6.50842969 7.79478058 0.67876805
6.51272209 9.75659260 4.81587287
0.76038321 7.78779814 2.08748191
0.76019768 9.71324402 3.44234488
6.57887036 13.73200316 4.75311289
0.79842161 13.62280064 3.31770436
6.49842811 11.62140072 0.71857146
6.48015752 5.82067268 4.79214371
0.76278099 11.61637499 2.08779727
0.73107070 5.80178719 3.39982717
2.67958913 16.75693511 5.61211140
6.51212491 7.80217355 6.12262632
6.51004085 9.73622553 10.17688235
0.76263976 7.83138048 7.52609961
0.76817895 9.81879375 8.81162493
6.52608869 13.60554159 10.30266392
0.78205514 13.73612196 8.90911995
6.52052459 11.75855349 6.07306764
6.48026664 5.80225395 10.21506288
0.77091575 11.80779446 7.48974515
0.73391570 5.83076112 8.83135882
2.67678275 7.79512451 0.67997163
2.68046533 9.75433426 4.80668298
4.59313731 7.79952493 2.08710271
4.60102302 9.72176300 3.44842957
2.71402273 13.73461379 4.71985139
4.64913710 13.68831901 3.36484980
2.70549424 11.62089800 0.73990515
2.64637840 5.81377712 4.79008257
4.61436992 11.65814955 2.14223803
4.56387224 5.81293046 3.40163612
2.67401445 7.79759736 6.11973917
2.68768282 9.74140195 10.18433297
4.59214003 7.81397733 7.51653248
4.59828515 9.79075461 8.80291274
2.69808800 13.59910519 10.32392934
4.59948450 13.69473515 8.89676569
2.69023126 11.76406903 6.07873043
2.64977530 5.80227623 10.21654770
4.60705442 11.76960686 7.49266590
4.56442888 5.82085528 8.82881044
4.54775298 16.75407832 8.07831165
2.73348455 15.09141151 5.58948916
0.86374570 14.92863825 2.26679088
2.56417840 4.51001321 5.85776163
0.64596730 4.49142606 2.34023130
2.78822468 14.92243789 0.50476663
0.88612004 15.29274923 8.44687158
2.56348834 4.49735036 0.44514273
0.64885100 4.54922830 7.73775260
6.64940873 14.98852256 5.81219572
4.71461821 14.97369939 2.29198057
6.39391125 4.51904073 5.86201395
4.48097006 4.50425910 2.33990142
6.60137589 14.93873783 0.47478491
4.57677437 15.10021059 8.06839209
6.39553943 4.49739924 0.44346371
4.47891198 4.53321074 7.74221592
0.09687024 15.04494604 1.62132736
7.15378125 4.43731714 6.51481679
1.40466064 4.40195619 1.68862316
2.01847824 15.04232959 1.15285081
0.70389420 15.83373712 7.64876341
7.15404747 4.40609703 1.09526671
1.41164731 4.45352439 7.09011729
7.27173069 15.74925981 5.72739221
3.94354475 15.06782522 1.64433117
3.32317313 4.42428478 6.51065658
5.23916499 4.41302982 1.68786759
5.84644850 15.05209461 1.13944707
3.32228804 4.40922304 1.09690172
5.24018947 4.44482205 7.09166507
3.37237858 19.02629661 7.07382835
3.38255326 17.41653725 7.05121586
6.05286720 17.20492976 7.80372843
2.10370111 17.20924762 4.17237544
4.19806136 17.21549990 9.56323605
1.07194117 16.83973228 6.26701471
3.33736779 20.00517931 7.15344070
4.27431288 17.10844124 5.10212089
--------------------------------------------------------------------------------------------------------
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 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2353
Maximum index for augmentation-charges 4217 (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) : 0.2104540E+04 (-0.1160521E+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 = 23873.89677150
-Hartree energ DENC = -38046.21761249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.30111437
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00391292
eigenvalues EBANDS = -533.53159209
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2104.53994711 eV
energy without entropy = 2104.53603419 energy(sigma->0) = 2104.53864280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.2245842E+04 (-0.2155956E+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 = 23873.89677150
-Hartree energ DENC = -38046.21761249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.30111437
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01242154
eigenvalues EBANDS = -2779.38186434
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.30181652 eV
energy without entropy = -141.31423806 energy(sigma->0) = -141.30595704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3253471E+03 (-0.3221174E+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 = 23873.89677150
-Hartree energ DENC = -38046.21761249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.30111437
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02098689
eigenvalues EBANDS = -3104.69560013
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.64896075 eV
energy without entropy = -466.62797386 energy(sigma->0) = -466.64196512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1227423E+02 (-0.1222490E+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 = 23873.89677150
-Hartree energ DENC = -38046.21761249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.30111437
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02359257
eigenvalues EBANDS = -3116.96722415
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.92319044 eV
energy without entropy = -478.89959787 energy(sigma->0) = -478.91532625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4607467E+00 (-0.4605165E+00)
number of electron 325.9999890 magnetization
augmentation part 12.2298816 magnetization
Broyden mixing:
rms(total) = 0.42880E+01 rms(broyden)= 0.42846E+01
rms(prec ) = 0.44751E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.89677150
-Hartree energ DENC = -38046.21761249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.30111437
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02367240
eigenvalues EBANDS = -3117.42789101
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.38393714 eV
energy without entropy = -479.36026474 energy(sigma->0) = -479.37604634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.3173676E+02 (-0.1442401E+02)
number of electron 325.9999893 magnetization
augmentation part 9.4423192 magnetization
Broyden mixing:
rms(total) = 0.27084E+01 rms(broyden)= 0.27064E+01
rms(prec ) = 0.27652E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9102
0.9102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.89677150
-Hartree energ DENC = -38453.03374114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.66215715
PAW double counting = 19928.85927751 -19259.94359222
entropy T*S EENTRO = 0.01406648
eigenvalues EBANDS = -2698.98399412
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.64718063 eV
energy without entropy = -447.66124710 energy(sigma->0) = -447.65186945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3540899E+00 (-0.4330081E+01)
number of electron 325.9999901 magnetization
augmentation part 9.1353125 magnetization
Broyden mixing:
rms(total) = 0.13537E+01 rms(broyden)= 0.13518E+01
rms(prec ) = 0.14220E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0032
1.2074 0.7991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.89677150
-Hartree energ DENC = -38503.91630569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.65957637
PAW double counting = 26950.05750674 -26281.14118505
entropy T*S EENTRO = -0.01318396
eigenvalues EBANDS = -2652.42632462
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.00127050 eV
energy without entropy = -447.98808654 energy(sigma->0) = -447.99687585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2392
total energy-change (2. order) : 0.9402056E+00 (-0.7851221E+00)
number of electron 325.9999893 magnetization
augmentation part 9.0153297 magnetization
Broyden mixing:
rms(total) = 0.99165E+00 rms(broyden)= 0.98891E+00
rms(prec ) = 0.10685E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0234
1.2850 1.2850 0.5000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.89677150
-Hartree energ DENC = -38512.82163361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.32666822
PAW double counting = 30956.51702346 -30287.27151706
entropy T*S EENTRO = 0.00453430
eigenvalues EBANDS = -2645.59478592
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.06106491 eV
energy without entropy = -447.06559920 energy(sigma->0) = -447.06257634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.9566030E+00 (-0.9707992E+00)
number of electron 325.9999902 magnetization
augmentation part 9.4411147 magnetization
Broyden mixing:
rms(total) = 0.56343E+00 rms(broyden)= 0.55873E+00
rms(prec ) = 0.65187E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1436
2.2300 0.9646 0.9646 0.4150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.89677150
-Hartree energ DENC = -38527.54714794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.57861943
PAW double counting = 32995.15396947 -32325.69587895
entropy T*S EENTRO = -0.00174859
eigenvalues EBANDS = -2631.37092102
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.10446189 eV
energy without entropy = -446.10271330 energy(sigma->0) = -446.10387903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.1982576E+00 (-0.9368866E-01)
number of electron 325.9999891 magnetization
augmentation part 9.0869343 magnetization
Broyden mixing:
rms(total) = 0.64283E+00 rms(broyden)= 0.63814E+00
rms(prec ) = 0.72559E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0771
2.2756 1.0474 1.0474 0.6752 0.3401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.89677150
-Hartree energ DENC = -38558.20720048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66964173
PAW double counting = 35127.22891113 -34458.02063920
entropy T*S EENTRO = 0.01761184
eigenvalues EBANDS = -2603.76969023
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.30271949 eV
energy without entropy = -446.32033133 energy(sigma->0) = -446.30859010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.6437567E+00 (-0.1575749E+00)
number of electron 325.9999896 magnetization
augmentation part 9.1744167 magnetization
Broyden mixing:
rms(total) = 0.16021E+00 rms(broyden)= 0.15848E+00
rms(prec ) = 0.17713E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0780
2.2827 1.3273 0.8374 0.8374 0.8289 0.3541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.89677150
-Hartree energ DENC = -38562.98573488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92222465
PAW double counting = 35132.20065434 -34462.89803210
entropy T*S EENTRO = -0.06000285
eigenvalues EBANDS = -2598.61671765
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65896278 eV
energy without entropy = -445.59895993 energy(sigma->0) = -445.63896183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2323378E-01 (-0.2555188E-01)
number of electron 325.9999898 magnetization
augmentation part 9.2531561 magnetization
Broyden mixing:
rms(total) = 0.13063E+00 rms(broyden)= 0.12891E+00
rms(prec ) = 0.14308E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0027
2.2709 1.3990 0.8668 0.8668 0.6279 0.6279 0.3601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.89677150
-Hartree energ DENC = -38561.30613948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92797200
PAW double counting = 35002.45821622 -34333.04348262
entropy T*S EENTRO = -0.07890955
eigenvalues EBANDS = -2600.41849884
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68219656 eV
energy without entropy = -445.60328700 energy(sigma->0) = -445.65589337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.3283587E-02 (-0.7565150E-02)
number of electron 325.9999896 magnetization
augmentation part 9.2105729 magnetization
Broyden mixing:
rms(total) = 0.85752E-01 rms(broyden)= 0.85228E-01
rms(prec ) = 0.93066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1060
2.2086 2.2086 0.8963 0.8963 0.8757 0.7014 0.7014 0.3601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.89677150
-Hartree energ DENC = -38562.15093298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00753110
PAW double counting = 34964.29975201 -34294.89674498
entropy T*S EENTRO = -0.06887846
eigenvalues EBANDS = -2599.65485255
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68548014 eV
energy without entropy = -445.61660168 energy(sigma->0) = -445.66252066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2016684E-01 (-0.1889561E-01)
number of electron 325.9999898 magnetization
augmentation part 9.2882914 magnetization
Broyden mixing:
rms(total) = 0.18755E+00 rms(broyden)= 0.18658E+00
rms(prec ) = 0.21636E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
2.6129 2.3724 1.0240 1.0240 0.9013 0.9013 0.5784 0.5784 0.3654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.89677150
-Hartree energ DENC = -38562.25247029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01229092
PAW double counting = 34811.68508974 -34142.23512117
entropy T*S EENTRO = -0.07505941
eigenvalues EBANDS = -2599.61902249
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70564698 eV
energy without entropy = -445.63058758 energy(sigma->0) = -445.68062718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2416
total energy-change (2. order) : 0.7175505E-02 (-0.3555138E-01)
number of electron 325.9999895 magnetization
augmentation part 9.1903549 magnetization
Broyden mixing:
rms(total) = 0.14454E+00 rms(broyden)= 0.14254E+00
rms(prec ) = 0.16341E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1040
2.7743 2.4345 1.0388 0.9394 0.9394 0.7707 0.7707 0.5494 0.3715 0.4512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.89677150
-Hartree energ DENC = -38563.03931395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17879822
PAW double counting = 34788.63507281 -34119.18850555
entropy T*S EENTRO = -0.05602116
eigenvalues EBANDS = -2599.00714756
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69847148 eV
energy without entropy = -445.64245032 energy(sigma->0) = -445.67979776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.9003538E-02 (-0.3899840E-02)
number of electron 325.9999897 magnetization
augmentation part 9.2405857 magnetization
Broyden mixing:
rms(total) = 0.21662E-01 rms(broyden)= 0.19850E-01
rms(prec ) = 0.24344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1143
2.9300 2.4136 1.2036 0.8980 0.8980 0.8631 0.8631 0.8184 0.5556 0.3719
0.4423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.89677150
-Hartree energ DENC = -38563.17222624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15610776
PAW double counting = 34755.72979228 -34086.26228036
entropy T*S EENTRO = -0.07577039
eigenvalues EBANDS = -2598.84373669
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68946794 eV
energy without entropy = -445.61369755 energy(sigma->0) = -445.66421114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2526735E-02 (-0.3899232E-03)
number of electron 325.9999897 magnetization
augmentation part 9.2313676 magnetization
Broyden mixing:
rms(total) = 0.19666E-01 rms(broyden)= 0.19614E-01
rms(prec ) = 0.22800E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1032
2.8918 2.3734 1.4474 0.9956 0.9956 0.8358 0.8358 0.8532 0.7157 0.3732
0.4902 0.4300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.89677150
-Hartree energ DENC = -38563.43283885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18351226
PAW double counting = 34758.21695834 -34088.75098295
entropy T*S EENTRO = -0.07353974
eigenvalues EBANDS = -2598.61374945
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69199467 eV
energy without entropy = -445.61845493 energy(sigma->0) = -445.66748143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.2227693E-02 (-0.3308754E-03)
number of electron 325.9999897 magnetization
augmentation part 9.2431420 magnetization
Broyden mixing:
rms(total) = 0.29383E-01 rms(broyden)= 0.29171E-01
rms(prec ) = 0.34069E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1009
2.6713 2.1713 2.1713 1.0014 1.0014 0.8142 0.8142 0.9318 0.6970 0.6970
0.3730 0.5345 0.4334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.89677150
-Hartree energ DENC = -38563.49224850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19021958
PAW double counting = 34764.07375321 -34094.60755318
entropy T*S EENTRO = -0.07671162
eigenvalues EBANDS = -2598.56032756
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69422237 eV
energy without entropy = -445.61751074 energy(sigma->0) = -445.66865183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.6524647E-03 (-0.5454627E-04)
number of electron 325.9999897 magnetization
augmentation part 9.2361345 magnetization
Broyden mixing:
rms(total) = 0.95318E-02 rms(broyden)= 0.94439E-02
rms(prec ) = 0.11216E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1676
2.6961 2.5701 2.5701 1.0215 1.0215 1.0753 1.0753 0.7869 0.7869 0.7723
0.5892 0.5892 0.3739 0.4176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.89677150
-Hartree energ DENC = -38563.47456457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19802204
PAW double counting = 34775.84339357 -34106.38188198
entropy T*S EENTRO = -0.07517025
eigenvalues EBANDS = -2598.58331935
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69487483 eV
energy without entropy = -445.61970458 energy(sigma->0) = -445.66981808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2562544E-02 (-0.1443254E-03)
number of electron 325.9999897 magnetization
augmentation part 9.2311922 magnetization
Broyden mixing:
rms(total) = 0.79871E-02 rms(broyden)= 0.78665E-02
rms(prec ) = 0.91814E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1797
3.1482 2.6023 2.6023 1.0363 1.0363 0.8749 0.8749 0.9901 0.9901 0.7442
0.7442 0.6973 0.5584 0.3736 0.4224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.89677150
-Hartree energ DENC = -38563.31368081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20388032
PAW double counting = 34767.36181668 -34097.90515963
entropy T*S EENTRO = -0.07402370
eigenvalues EBANDS = -2598.74891596
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69743738 eV
energy without entropy = -445.62341368 energy(sigma->0) = -445.67276281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1060749E-02 (-0.5263619E-04)
number of electron 325.9999897 magnetization
augmentation part 9.2327000 magnetization
Broyden mixing:
rms(total) = 0.76443E-02 rms(broyden)= 0.76374E-02
rms(prec ) = 0.88223E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1946
3.7565 2.4282 2.4282 1.0549 1.0549 1.0421 1.0421 1.0621 0.8671 0.8671
0.7630 0.7630 0.5952 0.5952 0.3737 0.4205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.89677150
-Hartree energ DENC = -38563.12062699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19783838
PAW double counting = 34761.08603047 -34091.62603123
entropy T*S EENTRO = -0.07403234
eigenvalues EBANDS = -2598.94032213
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69849813 eV
energy without entropy = -445.62446579 energy(sigma->0) = -445.67382068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.7290230E-03 (-0.3070205E-04)
number of electron 325.9999897 magnetization
augmentation part 9.2354495 magnetization
Broyden mixing:
rms(total) = 0.32514E-02 rms(broyden)= 0.32198E-02
rms(prec ) = 0.35849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2463
4.5148 2.5812 2.2577 1.7907 0.9810 0.9810 1.0398 1.0398 0.8838 0.8838
0.7636 0.7636 0.7280 0.5916 0.5916 0.3737 0.4210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.89677150
-Hartree energ DENC = -38562.97260896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19337970
PAW double counting = 34756.45590706 -34086.99279326
entropy T*S EENTRO = -0.07447923
eigenvalues EBANDS = -2599.08727818
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69922715 eV
energy without entropy = -445.62474792 energy(sigma->0) = -445.67440074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.6614417E-03 (-0.1563474E-04)
number of electron 325.9999897 magnetization
augmentation part 9.2390716 magnetization
Broyden mixing:
rms(total) = 0.11200E-01 rms(broyden)= 0.11144E-01
rms(prec ) = 0.12894E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3336
5.7227 2.7126 2.4973 1.9892 0.9685 0.9685 1.1344 1.1344 0.9564 0.9564
0.7827 0.7827 0.7055 0.7055 0.3737 0.4213 0.6283 0.5654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.89677150
-Hartree energ DENC = -38562.92398744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19322585
PAW double counting = 34758.33018363 -34088.86731160
entropy T*S EENTRO = -0.07539846
eigenvalues EBANDS = -2599.13524629
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69988859 eV
energy without entropy = -445.62449013 energy(sigma->0) = -445.67475577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.2675492E-03 (-0.8361743E-05)
number of electron 325.9999897 magnetization
augmentation part 9.2365003 magnetization
Broyden mixing:
rms(total) = 0.39582E-02 rms(broyden)= 0.39359E-02
rms(prec ) = 0.44904E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3807
6.5771 3.0134 2.3804 2.0551 0.9566 0.9566 1.2489 0.9274 0.9274 0.8097
0.8097 1.0168 0.9741 0.3737 0.4212 0.8066 0.7076 0.7076 0.5637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.89677150
-Hartree energ DENC = -38562.90763675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19703889
PAW double counting = 34764.30711677 -34094.84573631
entropy T*S EENTRO = -0.07483714
eigenvalues EBANDS = -2599.15474732
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70015614 eV
energy without entropy = -445.62531900 energy(sigma->0) = -445.67521043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.1526358E-03 (-0.3273054E-05)
number of electron 325.9999897 magnetization
augmentation part 9.2353205 magnetization
Broyden mixing:
rms(total) = 0.15449E-02 rms(broyden)= 0.15174E-02
rms(prec ) = 0.17105E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3661
6.7679 3.0204 2.2714 2.2714 1.2617 1.2617 0.9309 0.9309 0.9475 0.9475
0.8173 0.8173 0.8306 0.8306 0.7736 0.3737 0.4212 0.6418 0.6418 0.5636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.89677150
-Hartree energ DENC = -38562.87432919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19701565
PAW double counting = 34765.99308981 -34096.53268430
entropy T*S EENTRO = -0.07465286
eigenvalues EBANDS = -2599.18739360
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70030878 eV
energy without entropy = -445.62565592 energy(sigma->0) = -445.67542449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3980039E-04 (-0.4642596E-06)
number of electron 325.9999897 magnetization
augmentation part 9.2348717 magnetization
Broyden mixing:
rms(total) = 0.68005E-03 rms(broyden)= 0.65292E-03
rms(prec ) = 0.72562E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4009
7.0538 3.0037 2.3740 2.3740 1.6950 0.9430 0.9430 1.0021 1.0021 1.0955
1.0955 0.9170 0.9170 0.7935 0.7935 0.3737 0.4212 0.6978 0.6978 0.5640
0.6608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.89677150
-Hartree energ DENC = -38562.84657896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19642270
PAW double counting = 34765.57035502 -34096.10973218
entropy T*S EENTRO = -0.07452975
eigenvalues EBANDS = -2599.21493111
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70034858 eV
energy without entropy = -445.62581882 energy(sigma->0) = -445.67550533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.5435474E-04 (-0.5160588E-06)
number of electron 325.9999897 magnetization
augmentation part 9.2347304 magnetization
Broyden mixing:
rms(total) = 0.11896E-02 rms(broyden)= 0.11848E-02
rms(prec ) = 0.13684E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4174
7.2797 3.3019 2.5258 2.5258 1.5226 1.5226 0.9564 0.9564 0.9589 0.9589
0.9349 0.9349 1.0329 0.8027 0.8027 0.3737 0.4212 0.7276 0.7276 0.5641
0.6752 0.6752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.89677150
-Hartree energ DENC = -38562.80212985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19519732
PAW double counting = 34764.70703287 -34095.24604147
entropy T*S EENTRO = -0.07447118
eigenvalues EBANDS = -2599.25863634
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70040293 eV
energy without entropy = -445.62593176 energy(sigma->0) = -445.67557921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.2748096E-04 (-0.2889286E-06)
number of electron 325.9999897 magnetization
augmentation part 9.2351896 magnetization
Broyden mixing:
rms(total) = 0.31719E-03 rms(broyden)= 0.30025E-03
rms(prec ) = 0.34915E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4281
7.5086 3.1848 2.6313 2.6313 1.7604 1.5468 0.9486 0.9486 1.0257 1.0257
0.9490 0.9490 0.8007 0.8007 0.8877 0.8877 0.9142 0.3737 0.4212 0.7116
0.7116 0.5641 0.6625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.89677150
-Hartree energ DENC = -38562.77666765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19433670
PAW double counting = 34764.25853836 -34094.79734017
entropy T*S EENTRO = -0.07458523
eigenvalues EBANDS = -2599.28335814
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70043041 eV
energy without entropy = -445.62584518 energy(sigma->0) = -445.67556867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1131468E-04 (-0.1240829E-06)
number of electron 325.9999897 magnetization
augmentation part 9.2350949 magnetization
Broyden mixing:
rms(total) = 0.25552E-03 rms(broyden)= 0.25459E-03
rms(prec ) = 0.28938E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4625
7.7545 3.7350 2.7054 2.4023 2.1623 1.3770 1.3770 0.9572 0.9572 0.9826
0.9826 1.0150 1.0150 0.8080 0.8080 0.8908 0.8908 0.8778 0.3737 0.4212
0.6954 0.6954 0.5643 0.6525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.89677150
-Hartree energ DENC = -38562.76531459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19442268
PAW double counting = 34764.12161399 -34094.66036426
entropy T*S EENTRO = -0.07454813
eigenvalues EBANDS = -2599.29489713
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70044173 eV
energy without entropy = -445.62589359 energy(sigma->0) = -445.67559235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.1206488E-04 (-0.8451564E-07)
number of electron 325.9999897 magnetization
augmentation part 9.2350766 magnetization
Broyden mixing:
rms(total) = 0.26898E-03 rms(broyden)= 0.26890E-03
rms(prec ) = 0.30333E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4455
7.7995 3.6193 3.0669 2.3558 1.7673 1.5244 1.5244 0.9562 0.9562 0.9977
0.9977 0.9998 0.9998 0.9440 0.9440 0.8019 0.8019 0.3737 0.4212 0.8559
0.7221 0.7221 0.7573 0.5642 0.6636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.89677150
-Hartree energ DENC = -38562.75115720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19442686
PAW double counting = 34764.10141603 -34094.64026719
entropy T*S EENTRO = -0.07454566
eigenvalues EBANDS = -2599.30897233
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70045379 eV
energy without entropy = -445.62590813 energy(sigma->0) = -445.67560524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2380573E-05 (-0.2280008E-07)
number of electron 325.9999897 magnetization
augmentation part 9.2350766 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.89677150
-Hartree energ DENC = -38562.74714531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19442833
PAW double counting = 34764.01808556 -34094.55693245
entropy T*S EENTRO = -0.07455022
eigenvalues EBANDS = -2599.31298778
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70045617 eV
energy without entropy = -445.62590595 energy(sigma->0) = -445.67560610
--------------------------------------------------------------------------------------------------------
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 -89.8818 2 -89.8974 3 -89.8763 4 -89.8702 5 -90.0270
6 -90.0340 7 -89.7508 8 -90.2288 9 -89.7590 10 -90.2208
11 -89.9379 12 -89.8529 13 -89.8882 14 -89.8781 15 -89.9701
16 -90.1019 17 -90.1193 18 -89.8712 19 -90.2142 20 -89.9297
21 -90.2298 22 -89.8811 23 -89.9218 24 -89.8825 25 -89.8672
26 -90.0137 27 -90.0526 28 -89.7438 29 -90.2347 30 -89.7694
31 -90.2234 32 -89.8616 33 -89.8938 34 -89.8617 35 -89.9330
36 -90.0824 37 -90.2059 38 -89.8962 39 -90.2150 40 -89.9146
41 -90.2249 42 -90.1730 43 -76.2379 44 -76.7777 45 -77.0071
46 -77.0037 47 -76.7388 48 -76.3315 49 -77.0056 50 -77.0131
51 -76.4099 52 -76.7752 53 -76.9974 54 -77.0032 55 -76.7947
56 -76.5589 57 -77.0059 58 -77.0001 59 -39.9887 60 -40.3115
61 -40.3395 62 -39.8797 63 -39.8650 64 -40.3370 65 -40.3175
66 -40.0308 67 -39.9340 68 -40.3222 69 -40.3370 70 -39.9494
71 -40.3394 72 -40.3080 73 -37.5336 74 -68.2929 75 -80.4143
76 -79.5601 77 -80.3404 78 -79.8172 79 -77.8018 80 -79.5690
E-fermi : -0.9073 XC(G=0): -5.5310 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8218 2.00000
2 -24.3078 2.00000
3 -24.2266 2.00000
4 -23.5567 2.00000
5 -23.1811 2.00000
6 -22.0500 2.00000
7 -21.7438 2.00000
8 -21.7000 2.00000
9 -21.5989 2.00000
10 -21.2142 2.00000
11 -21.2120 2.00000
12 -21.2107 2.00000
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14 -21.0186 2.00000
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16 -20.7745 2.00000
17 -20.7147 2.00000
18 -20.6672 2.00000
19 -20.5750 2.00000
20 -20.5043 2.00000
21 -20.4277 2.00000
22 -20.2909 2.00000
23 -15.1199 2.00000
24 -12.3942 2.00000
25 -11.7059 2.00000
26 -11.3942 2.00000
27 -11.3192 2.00000
28 -10.9760 2.00000
29 -10.9183 2.00000
30 -10.7661 2.00000
31 -10.6165 2.00000
32 -10.4459 2.00000
33 -10.4375 2.00000
34 -10.3307 2.00000
35 -10.3132 2.00000
36 -10.2215 2.00000
37 -10.1512 2.00000
38 -10.0954 2.00000
39 -10.0754 2.00000
40 -10.0498 2.00000
41 -9.7055 2.00000
42 -9.6794 2.00000
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44 -9.6277 2.00000
45 -9.5171 2.00000
46 -9.3581 2.00000
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48 -9.1924 2.00000
49 -9.1029 2.00000
50 -8.8626 2.00000
51 -8.8551 2.00000
52 -8.7088 2.00000
53 -8.6753 2.00000
54 -8.4971 2.00000
55 -8.3178 2.00000
56 -8.1158 2.00000
57 -7.8879 2.00000
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60 -7.7513 2.00000
61 -7.6747 2.00000
62 -7.6427 2.00000
63 -7.5310 2.00000
64 -7.3428 2.00000
65 -7.1494 2.00000
66 -7.0346 2.00000
67 -7.0011 2.00000
68 -6.9532 2.00000
69 -6.8845 2.00000
70 -6.8777 2.00000
71 -6.7770 2.00000
72 -6.7142 2.00000
73 -6.6576 2.00000
74 -6.5764 2.00000
75 -6.4691 2.00000
76 -6.3659 2.00000
77 -6.3147 2.00000
78 -6.2699 2.00000
79 -6.2151 2.00000
80 -6.0242 2.00000
81 -5.8802 2.00000
82 -5.8376 2.00000
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84 -5.7333 2.00000
85 -5.6091 2.00000
86 -5.5873 2.00000
87 -5.5636 2.00000
88 -5.4868 2.00000
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90 -5.3052 2.00000
91 -5.2386 2.00000
92 -5.1703 2.00000
93 -5.0950 2.00000
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95 -5.0312 2.00000
96 -5.0263 2.00000
97 -4.9246 2.00000
98 -4.8620 2.00000
99 -4.8296 2.00000
100 -4.7879 2.00000
101 -4.7576 2.00000
102 -4.7343 2.00000
103 -4.7099 2.00000
104 -4.6797 2.00000
105 -4.6577 2.00000
106 -4.6241 2.00000
107 -4.6094 2.00000
108 -4.5158 2.00000
109 -4.4913 2.00000
110 -4.4617 2.00000
111 -4.4337 2.00000
112 -4.3393 2.00000
113 -4.3132 2.00000
114 -4.2785 2.00000
115 -4.2277 2.00000
116 -4.1636 2.00000
117 -4.1373 2.00000
118 -4.1287 2.00000
119 -4.0599 2.00000
120 -4.0442 2.00000
121 -3.9700 2.00000
122 -3.9016 2.00000
123 -3.8103 2.00000
124 -3.7803 2.00000
125 -3.7062 2.00000
126 -3.6805 2.00000
127 -3.6439 2.00000
128 -3.5987 2.00000
129 -3.5883 2.00000
130 -3.5456 2.00000
131 -3.5195 2.00000
132 -3.4977 2.00000
133 -3.4398 2.00000
134 -3.3747 2.00000
135 -3.2221 2.00000
136 -3.1963 2.00000
137 -3.1617 2.00000
138 -2.6552 2.00000
139 -2.6401 2.00000
140 -2.5791 2.00000
141 -2.4699 2.00000
142 -2.3853 2.00000
143 -2.3671 2.00000
144 -2.3414 2.00000
145 -2.3241 2.00000
146 -2.2779 2.00000
147 -2.2638 2.00000
148 -2.2469 2.00000
149 -2.2272 2.00000
150 -2.1432 2.00000
151 -2.0632 2.00000
152 -2.0315 2.00000
153 -2.0048 2.00000
154 -1.9962 2.00000
155 -1.9819 2.00000
156 -1.9019 2.00000
157 -1.8218 2.00000
158 -1.7503 2.00000
159 -1.6401 2.00000
160 -1.4763 2.00043
161 -1.0898 2.02700
162 -0.9627 1.44931
163 -0.9055 0.98509
164 -0.6295 -0.06435
165 0.2751 -0.00000
166 0.6014 -0.00000
167 0.6097 -0.00000
168 0.6681 -0.00000
169 0.6700 -0.00000
170 0.6728 -0.00000
171 0.8586 -0.00000
172 0.8845 -0.00000
173 0.9379 -0.00000
174 0.9477 -0.00000
175 1.0189 -0.00000
176 1.1508 -0.00000
177 1.1820 -0.00000
178 1.3323 -0.00000
179 1.5592 -0.00000
180 1.5774 -0.00000
181 1.6736 -0.00000
182 1.6887 -0.00000
183 2.0310 -0.00000
184 2.0414 -0.00000
185 2.0993 -0.00000
186 2.1841 -0.00000
187 2.2448 -0.00000
188 2.2644 -0.00000
189 2.3669 -0.00000
190 2.3973 -0.00000
191 2.4335 -0.00000
192 2.4463 -0.00000
193 2.5055 -0.00000
194 2.5393 -0.00000
195 2.5847 -0.00000
196 2.7619 -0.00000
197 2.7712 -0.00000
198 2.8196 -0.00000
199 2.9591 -0.00000
200 3.0590 -0.00000
201 3.1341 -0.00000
202 3.1518 -0.00000
203 3.1533 -0.00000
204 3.1739 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.8207 2.00000
2 -24.3067 2.00000
3 -24.2270 2.00000
4 -23.5572 2.00000
5 -23.1796 2.00000
6 -22.0490 2.00000
7 -21.5883 2.00000
8 -21.5839 2.00000
9 -21.5540 2.00000
10 -21.5508 2.00000
11 -21.4370 2.00000
12 -21.4109 2.00000
13 -20.8955 2.00000
14 -20.8921 2.00000
15 -20.8570 2.00000
16 -20.8524 2.00000
17 -20.6659 2.00000
18 -20.6237 2.00000
19 -20.6003 2.00000
20 -20.5613 2.00000
21 -20.4818 2.00000
22 -20.2930 2.00000
23 -15.1189 2.00000
24 -11.8690 2.00000
25 -11.8559 2.00000
26 -11.2287 2.00000
27 -11.2161 2.00000
28 -10.9871 2.00000
29 -10.9776 2.00000
30 -10.8600 2.00000
31 -10.8469 2.00000
32 -10.7113 2.00000
33 -10.6726 2.00000
34 -10.5502 2.00000
35 -10.5320 2.00000
36 -10.3416 2.00000
37 -10.3301 2.00000
38 -10.3114 2.00000
39 -10.2923 2.00000
40 -9.7425 2.00000
41 -9.7143 2.00000
42 -9.6282 2.00000
43 -9.5892 2.00000
44 -9.5856 2.00000
45 -9.4308 2.00000
46 -9.4237 2.00000
47 -9.4179 2.00000
48 -9.3492 2.00000
49 -9.2998 2.00000
50 -8.7097 2.00000
51 -8.6854 2.00000
52 -8.5725 2.00000
53 -8.4930 2.00000
54 -8.4771 2.00000
55 -8.3985 2.00000
56 -8.2523 2.00000
57 -8.0594 2.00000
58 -7.7312 2.00000
59 -7.6371 2.00000
60 -7.5728 2.00000
61 -7.5619 2.00000
62 -7.4779 2.00000
63 -7.3870 2.00000
64 -7.3084 2.00000
65 -7.0903 2.00000
66 -6.9106 2.00000
67 -6.8319 2.00000
68 -6.7892 2.00000
69 -6.6988 2.00000
70 -6.6628 2.00000
71 -6.5231 2.00000
72 -6.4594 2.00000
73 -6.3928 2.00000
74 -6.2997 2.00000
75 -6.0959 2.00000
76 -6.0362 2.00000
77 -6.0274 2.00000
78 -5.9690 2.00000
79 -5.9185 2.00000
80 -5.8198 2.00000
81 -5.8021 2.00000
82 -5.7114 2.00000
83 -5.6062 2.00000
84 -5.5018 2.00000
85 -5.4940 2.00000
86 -5.4470 2.00000
87 -5.4079 2.00000
88 -5.4031 2.00000
89 -5.3961 2.00000
90 -5.3400 2.00000
91 -5.2901 2.00000
92 -5.2671 2.00000
93 -5.2562 2.00000
94 -5.1985 2.00000
95 -5.1190 2.00000
96 -5.0464 2.00000
97 -5.0335 2.00000
98 -5.0080 2.00000
99 -4.9726 2.00000
100 -4.9245 2.00000
101 -4.9109 2.00000
102 -4.8502 2.00000
103 -4.7696 2.00000
104 -4.7295 2.00000
105 -4.6849 2.00000
106 -4.6266 2.00000
107 -4.5856 2.00000
108 -4.5366 2.00000
109 -4.5328 2.00000
110 -4.5064 2.00000
111 -4.4684 2.00000
112 -4.3803 2.00000
113 -4.3695 2.00000
114 -4.3323 2.00000
115 -4.2804 2.00000
116 -4.2355 2.00000
117 -4.2124 2.00000
118 -4.1994 2.00000
119 -4.1369 2.00000
120 -4.0448 2.00000
121 -4.0197 2.00000
122 -3.9592 2.00000
123 -3.9240 2.00000
124 -3.9188 2.00000
125 -3.8366 2.00000
126 -3.8224 2.00000
127 -3.7870 2.00000
128 -3.7591 2.00000
129 -3.6580 2.00000
130 -3.6353 2.00000
131 -3.6051 2.00000
132 -3.4013 2.00000
133 -3.3722 2.00000
134 -3.3513 2.00000
135 -3.3102 2.00000
136 -3.2701 2.00000
137 -3.2569 2.00000
138 -3.1930 2.00000
139 -3.1147 2.00000
140 -3.0824 2.00000
141 -3.0757 2.00000
142 -3.0334 2.00000
143 -2.9266 2.00000
144 -2.9165 2.00000
145 -2.6170 2.00000
146 -2.5585 2.00000
147 -2.3699 2.00000
148 -2.3645 2.00000
149 -2.2547 2.00000
150 -2.2426 2.00000
151 -2.1901 2.00000
152 -2.1799 2.00000
153 -2.0792 2.00000
154 -2.0660 2.00000
155 -2.0387 2.00000
156 -2.0086 2.00000
157 -1.9714 2.00000
158 -1.9095 2.00000
159 -1.8941 2.00000
160 -1.8403 2.00000
161 -1.7895 2.00000
162 -1.6998 2.00000
163 -1.6808 2.00000
164 -0.9091 1.01508
165 0.3532 -0.00000
166 0.3622 -0.00000
167 0.8142 -0.00000
168 0.8190 -0.00000
169 1.4655 -0.00000
170 1.5328 -0.00000
171 1.5941 -0.00000
172 1.6022 -0.00000
173 1.6164 -0.00000
174 1.6313 -0.00000
175 1.7543 -0.00000
176 1.7629 -0.00000
177 1.9425 -0.00000
178 1.9607 -0.00000
179 2.1622 -0.00000
180 2.1977 -0.00000
181 2.2103 -0.00000
182 2.2277 -0.00000
183 2.3293 -0.00000
184 2.3370 -0.00000
185 2.3473 -0.00000
186 2.3693 -0.00000
187 2.3765 -0.00000
188 2.3901 -0.00000
189 2.5569 -0.00000
190 2.5732 -0.00000
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192 2.6314 -0.00000
193 2.7789 -0.00000
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195 3.2740 -0.00000
196 3.2920 -0.00000
197 3.3847 -0.00000
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199 3.4513 -0.00000
200 3.4644 -0.00000
201 3.5040 -0.00000
202 3.5098 -0.00000
203 3.5945 -0.00000
204 3.6530 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.8213 2.00000
2 -24.3075 2.00000
3 -24.2260 2.00000
4 -23.5564 2.00000
5 -23.1807 2.00000
6 -22.0495 2.00000
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13 -21.2079 2.00000
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19 -20.5724 2.00000
20 -20.4988 2.00000
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25 -12.1097 2.00000
26 -11.5003 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30036.49981-35765.55570 29602.88679 94.37119 65.30265 63.26477
Hartree 34433.58685-29397.95599 33527.13004 30.97652 62.52748 50.71771
E(xc) -1328.42134 -1329.95679 -1327.74145 0.31083 -0.12814 -0.11424
Local -68728.63582 60896.66885-67351.31787 -123.26156 -132.92984 -119.07816
n-local 890.78438 906.86011 908.04775 -0.87438 0.86646 3.38623
augment -22.56154 -20.35583 -24.06125 -0.35273 0.01809 0.76777
Kinetic 4567.80513 4547.11245 4504.78212 -2.54117 4.17577 0.12680
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.3858695 -18.6262517 -15.7172054 -1.3712986 -0.1675333 -0.9291134
in kB -4.8644820 -14.1886812 -11.9726943 -1.0445965 -0.1276197 -0.7077588
external PRESSURE = -10.3419525 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.260E+02 0.628E+03 0.500E+02 -.496E+02 -.649E+03 -.564E+02 0.236E+02 0.211E+02 0.635E+01 -.211E-04 -.273E-03 -.210E-03
0.261E+02 0.628E+03 -.497E+02 -.500E+02 -.649E+03 0.562E+02 0.238E+02 0.209E+02 -.650E+01 -.145E-04 -.826E-03 -.146E-03
-.401E+02 -.450E+03 0.732E+01 0.619E+02 0.471E+03 -.144E+02 -.218E+02 -.219E+02 0.712E+01 -.267E-03 0.161E-02 0.232E-03
-.117E+02 -.207E+03 -.217E+02 0.118E+02 0.205E+03 0.409E+01 -.848E-01 0.225E+01 0.176E+02 -.903E-03 0.403E-02 -.157E-02
0.262E+02 0.629E+03 0.509E+02 -.500E+02 -.650E+03 -.573E+02 0.239E+02 0.209E+02 0.640E+01 -.227E-04 -.760E-03 0.219E-03
0.262E+02 0.625E+03 -.506E+02 -.499E+02 -.645E+03 0.565E+02 0.237E+02 0.206E+02 -.594E+01 -.382E-04 -.252E-03 0.141E-03
0.410E+02 -.869E+02 0.314E+02 -.462E+02 0.879E+02 -.359E+02 0.515E+01 -.105E+01 0.446E+01 0.206E-04 0.236E-03 0.789E-04
-.412E+02 0.110E+03 -.311E+02 0.465E+02 -.111E+03 0.358E+02 -.528E+01 0.805E+00 -.468E+01 -.724E-06 -.323E-04 -.156E-04
-.417E+02 0.111E+03 0.312E+02 0.470E+02 -.112E+03 -.359E+02 -.531E+01 0.866E+00 0.470E+01 0.243E-04 -.139E-03 -.215E-04
0.406E+02 -.850E+02 -.278E+02 -.456E+02 0.860E+02 0.322E+02 0.502E+01 -.106E+01 -.435E+01 0.154E-04 0.267E-03 0.591E-04
0.203E+02 -.103E+03 0.258E+02 -.216E+02 0.108E+03 -.324E+02 0.141E+01 -.461E+01 0.632E+01 0.924E-04 0.692E-03 -.563E-03
-.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.877E+00 -.470E+01 0.114E-04 -.134E-03 0.273E-04
-.413E+02 0.110E+03 0.301E+02 0.466E+02 -.111E+03 -.348E+02 -.528E+01 0.901E+00 0.464E+01 -.450E-05 -.328E-04 0.753E-05
-.291E+02 -.122E+03 0.250E+02 0.339E+02 0.128E+03 -.255E+02 -.485E+01 -.621E+01 0.468E+00 -.119E-04 0.394E-03 0.702E-04
0.370E+02 -.825E+02 0.310E+02 -.421E+02 0.834E+02 -.354E+02 0.512E+01 -.894E+00 0.443E+01 -.804E-05 0.274E-03 0.623E-04
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.836E+00 -.469E+01 -.295E-05 -.376E-04 -.177E-04
-.416E+02 0.111E+03 0.312E+02 0.469E+02 -.111E+03 -.359E+02 -.530E+01 0.877E+00 0.470E+01 0.131E-04 -.138E-03 -.164E-04
0.340E+02 -.850E+02 -.331E+02 -.390E+02 0.861E+02 0.376E+02 0.497E+01 -.102E+01 -.449E+01 -.570E-04 0.253E-03 0.664E-04
-.417E+02 0.111E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.530E+01 0.855E+00 -.470E+01 0.233E-04 -.138E-03 0.366E-04
-.413E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.351E+02 -.527E+01 0.850E+00 0.466E+01 -.709E-05 -.331E-04 0.422E-05
0.728E+00 -.576E+02 0.103E+01 -.584E+00 0.511E+02 -.143E+01 -.236E+00 0.668E+01 0.558E+00 0.363E-04 -.831E-03 -.480E-04
0.463E+02 -.574E+03 -.882E+02 -.527E+02 0.587E+03 0.891E+02 0.626E+01 -.126E+02 -.755E+00 0.489E-03 0.306E-03 -.500E-04
-.213E+03 -.809E+03 -.611E+02 0.258E+03 0.824E+03 0.529E+02 -.446E+02 -.149E+02 0.818E+01 -.256E-02 0.170E-02 -.176E-02
0.119E+03 -.830E+03 0.352E+03 -.134E+03 0.843E+03 -.392E+03 0.154E+02 -.135E+02 0.399E+02 0.149E-02 0.119E-02 0.262E-02
0.422E+02 -.802E+03 -.329E+03 -.533E+02 0.817E+03 0.373E+03 0.111E+02 -.155E+02 -.438E+02 -.106E-02 0.146E-02 -.401E-02
0.199E+03 -.746E+03 -.276E+02 -.225E+03 0.755E+03 0.370E+02 0.263E+02 -.918E+01 -.938E+01 0.292E-02 0.221E-02 0.112E-02
0.168E+02 -.832E+03 -.317E+02 -.186E+02 0.878E+03 0.355E+02 0.181E+01 -.460E+02 -.393E+01 0.101E-03 -.313E-02 -.288E-03
-.249E+03 -.760E+03 0.247E+03 0.281E+03 0.769E+03 -.258E+03 -.318E+02 -.939E+01 0.112E+02 -.155E-02 0.202E-02 0.518E-02
-----------------------------------------------------------------------------------------------
-.719E+02 0.651E+02 0.381E+02 0.227E-12 -.102E-11 -.568E-13 0.720E+02 -.651E+02 -.380E+02 -.368E-03 0.298E-01 0.213E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50843 7.79478 0.67877 0.002506 -0.005183 0.009964
6.51272 9.75659 4.81587 0.009005 -0.006980 0.003717
0.76038 7.78780 2.08748 0.003074 0.001877 -0.002132
0.76020 9.71324 3.44234 0.013109 -0.007321 0.006875
6.57887 13.73200 4.75311 0.038296 0.056318 0.010428
0.79842 13.62280 3.31770 0.031827 0.046618 0.029814
6.49843 11.62140 0.71857 0.051616 -0.011388 0.001496
6.48016 5.82067 4.79214 0.000517 -0.004236 0.000363
0.76278 11.61637 2.08780 0.026484 0.013106 0.042342
0.73107 5.80179 3.39983 0.000075 -0.003843 -0.000188
2.67959 16.75694 5.61211 -0.170232 0.207867 0.009252
6.51212 7.80217 6.12263 -0.000053 0.001629 0.006463
6.51004 9.73623 10.17688 0.002160 -0.014018 -0.009891
0.76264 7.83138 7.52610 0.005684 0.011837 -0.010388
0.76818 9.81879 8.81162 0.011886 0.028089 -0.018917
6.52609 13.60554 10.30266 -0.025275 0.021892 0.001318
0.78206 13.73612 8.90912 0.024890 0.306301 -0.054359
6.52052 11.75855 6.07307 0.001746 -0.023653 0.047704
6.48027 5.80225 10.21506 -0.001054 -0.005684 0.000710
0.77092 11.80779 7.48975 -0.001666 0.017366 -0.014734
0.73392 5.83076 8.83136 0.001686 -0.005458 0.004155
2.67678 7.79512 0.67997 -0.000757 0.002630 0.006286
2.68047 9.75433 4.80668 -0.012842 0.079067 0.039480
4.59314 7.79952 2.08710 -0.001830 -0.008280 -0.008034
4.60102 9.72176 3.44843 -0.013646 0.005255 0.001857
2.71402 13.73461 4.71985 0.012552 -0.242670 -0.189031
4.64914 13.68832 3.36485 0.050831 -0.015723 -0.035555
2.70549 11.62090 0.73991 -0.019817 -0.031857 0.003928
2.64638 5.81378 4.79008 0.002732 0.009181 0.000090
4.61437 11.65815 2.14224 -0.000445 -0.015236 -0.024563
4.56387 5.81293 3.40164 0.000769 -0.010367 0.000975
2.67401 7.79760 6.11974 0.002951 0.038415 -0.004377
2.68768 9.74140 10.18433 -0.000898 -0.013478 -0.012553
4.59214 7.81398 7.51653 0.000647 -0.001428 -0.006109
4.59829 9.79075 8.80291 -0.008354 -0.005869 0.014129
2.69809 13.59911 10.32393 0.019665 0.005327 0.004508
4.59948 13.69474 8.89677 0.004864 0.033954 -0.010949
2.69023 11.76407 6.07873 0.004140 0.054776 -0.004262
2.64978 5.80228 10.21655 0.003547 -0.006652 -0.001448
4.60705 11.76961 7.49267 -0.024663 0.020317 -0.017147
4.56443 5.82086 8.82881 -0.000453 -0.006142 0.000512
4.54775 16.75408 8.07831 -0.036180 -0.041383 0.151794
2.73348 15.09141 5.58949 -0.026407 -0.345879 0.276605
0.86375 14.92864 2.26679 -0.011446 -0.015980 -0.011764
2.56418 4.51001 5.85776 0.002303 0.014116 -0.000370
0.64597 4.49143 2.34023 0.002258 0.002643 0.000859
2.78822 14.92244 0.50477 -0.006557 -0.023740 0.015351
0.88612 15.29275 8.44687 0.071876 -0.371887 0.261338
2.56349 4.49735 0.44514 0.002110 0.005174 -0.001398
0.64885 4.54923 7.73775 0.000833 0.004453 0.000961
6.64941 14.98852 5.81220 0.094637 -0.043210 -0.012584
4.71462 14.97370 2.29198 0.017837 -0.022456 -0.032111
6.39391 4.51904 5.86201 0.001269 0.002015 -0.002514
4.48097 4.50426 2.33990 0.000112 0.001097 -0.001850
6.60138 14.93874 0.47478 -0.006843 -0.004218 0.030465
4.57677 15.10021 8.06839 -0.038084 0.002161 0.020246
6.39554 4.49740 0.44346 0.001787 0.003391 -0.001811
4.47891 4.53321 7.74222 0.002780 0.003067 0.001537
0.09687 15.04495 1.62133 -0.010760 -0.003973 -0.007329
7.15378 4.43732 6.51482 0.001138 -0.003045 -0.000873
1.40466 4.40196 1.68862 0.000672 -0.002357 -0.000612
2.01848 15.04233 1.15285 0.010027 0.022080 0.001561
0.70389 15.83374 7.64876 0.087433 0.097059 -0.260096
7.15405 4.40610 1.09527 0.000527 -0.002777 -0.001476
1.41165 4.45352 7.09012 0.001072 -0.001649 -0.001177
7.27173 15.74926 5.72739 -0.068069 0.039552 -0.070980
3.94354 15.06783 1.64433 -0.003392 0.024793 0.022836
3.32317 4.42428 6.51066 0.003125 0.001496 -0.001150
5.23916 4.41303 1.68787 0.001148 -0.001575 -0.000359
5.84645 15.05209 1.13945 -0.022545 0.023812 0.005908
3.32229 4.40922 1.09690 0.000178 -0.002632 -0.000371
5.24019 4.44482 7.09167 0.001644 -0.004933 -0.000415
3.37238 19.02630 7.07383 -0.092482 0.215352 0.153362
3.38255 17.41654 7.05122 -0.127757 0.182276 0.189332
6.05287 17.20493 7.80373 -0.086310 0.067001 -0.088216
2.10370 17.20925 4.17238 -0.139418 0.237987 -0.140252
4.19806 17.21550 9.56324 0.036064 -0.059125 0.220776
1.07194 16.83973 6.26701 0.069457 -0.187262 -0.008122
3.33737 20.00518 7.15344 0.030143 -0.010047 -0.052484
4.27431 17.10844 5.10212 0.190544 -0.317753 -0.476341
-----------------------------------------------------------------------------------
total drift: 0.052444 -0.027594 0.099296
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7004561724 eV
energy without entropy= -445.6259059502 energy(sigma->0) = -445.67560610
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.930 0.062 1.715
3 0.724 0.926 0.057 1.707
4 0.723 0.934 0.062 1.720
5 0.705 0.919 0.168 1.792
6 0.712 0.919 0.152 1.783
7 0.726 0.941 0.060 1.727
8 0.707 0.914 0.148 1.769
9 0.727 0.938 0.059 1.724
10 0.706 0.916 0.149 1.771
11 0.596 0.907 0.478 1.980
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.718
14 0.725 0.922 0.057 1.704
15 0.723 0.917 0.060 1.700
16 0.716 0.913 0.153 1.782
17 0.706 0.906 0.177 1.790
18 0.727 0.919 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.911 0.054 1.691
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.724 0.925 0.057 1.706
25 0.723 0.935 0.063 1.721
26 0.704 0.925 0.187 1.815
27 0.714 0.913 0.153 1.780
28 0.727 0.940 0.059 1.726
29 0.706 0.914 0.148 1.769
30 0.727 0.934 0.059 1.720
31 0.706 0.915 0.148 1.770
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.716 0.914 0.154 1.784
37 0.706 0.908 0.174 1.788
38 0.727 0.913 0.054 1.694
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.629 0.956 0.487 2.072
43 1.238 2.977 0.005 4.220
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.936 0.009 4.193
48 1.239 2.958 0.008 4.205
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.244 2.943 0.009 4.196
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.192
56 1.237 2.969 0.005 4.211
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.142
63 0.140 0.006 0.000 0.147
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.142 0.006 0.000 0.148
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 0.131 0.007 0.000 0.138
74 1.018 2.060 0.007 3.085
75 1.474 3.749 0.006 5.229
76 1.473 3.754 0.005 5.233
77 1.474 3.750 0.006 5.230
78 1.471 3.743 0.003 5.216
79 1.471 3.742 0.006 5.220
80 1.481 3.708 0.004 5.193
--------------------------------------------------
tot 61.80 110.39 5.05 177.24
total amount of memory used by VASP MPI-rank0 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. 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): 809.154
User time (sec): 807.347
System time (sec): 1.808
Elapsed time (sec): 809.196
Maximum memory used (kb): 1596956.
Average memory used (kb): N/A
Minor page faults: 176253
Major page faults: 0
Voluntary context switches: 8297