iterations/neb0_image09_iter20_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 12:33:46
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.850 0.308 0.062- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.100 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 3 2.35 2 2.35 23 2.35
5 0.861 0.543 0.440- 51 1.63 6 2.37 27 2.38 18 2.38
6 0.103 0.538 0.305- 44 1.68 9 2.34 26 2.37 5 2.37
7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.34 7 2.36 28 2.37
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.349 0.659 0.518- 76 1.62 43 1.71 80 1.72 74 1.73 78 1.79
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.104 0.543 0.821- 48 1.60 16 2.39 36 2.40 20 2.40
18 0.851 0.465 0.560- 2 2.36 20 2.38 40 2.38 5 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 0.690- 38 2.38 18 2.38 15 2.39 17 2.40
21 0.096 0.231 0.815- 50 1.69 19 2.36 39 2.36 14 2.39
22 0.350 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.35 38 2.36
24 0.600 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.350 0.541 0.436- 43 1.63 6 2.37 27 2.38 38 2.38
27 0.607 0.543 0.313- 52 1.67 26 2.38 5 2.38 30 2.39
28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.37 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 0.462 0.201- 25 2.34 7 2.37 28 2.37 27 2.39
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.352 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.600 0.309 0.694- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.354 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.542 0.819- 56 1.63 40 2.38 36 2.39 16 2.40
38 0.352 0.463 0.561- 23 2.36 40 2.38 20 2.38 26 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.602 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.594 0.663 0.743- 75 1.60 77 1.60 56 1.66 74 1.69
43 0.329 0.591 0.526- 26 1.63 11 1.71
44 0.113 0.590 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.178 0.216- 61 1.00 10 1.69
47 0.364 0.590 0.047- 62 1.01 36 1.67
48 0.109 0.604 0.782- 63 1.01 17 1.60
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 0.874 0.591 0.540- 66 0.99 5 1.63
52 0.617 0.591 0.209- 67 1.01 27 1.67
53 0.835 0.179 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.02 16 1.67
56 0.596 0.597 0.743- 37 1.63 42 1.66
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.184 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.107 0.627 0.705- 48 1.01
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.953 0.622 0.535- 51 0.99
67 0.515 0.596 0.151- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.175 0.156- 54 1.00
70 0.763 0.594 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.442 0.752 0.647- 79 0.98
74 0.448 0.688 0.643- 42 1.69 11 1.73
75 0.791 0.681 0.721- 42 1.60
76 0.265 0.682 0.392- 11 1.62
77 0.540 0.680 0.880- 42 1.60
78 0.138 0.663 0.588- 11 1.79
79 0.436 0.790 0.662- 73 0.98
80 0.555 0.658 0.455- 11 1.72
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)
0.849559370 0.308060500 0.062384670
0.850242170 0.385375420 0.444297320
0.099509870 0.307713860 0.192374270
0.099687820 0.383673050 0.317570890
0.860671840 0.543212660 0.439645180
0.102880260 0.537741060 0.304617640
0.846880440 0.459252680 0.066730590
0.845956860 0.230099950 0.442253370
0.099294680 0.458717130 0.192027950
0.095663910 0.229297470 0.313590080
0.348817540 0.658627670 0.517827130
0.850258490 0.308342020 0.565101990
0.849305110 0.384831090 0.939006120
0.099848230 0.309735850 0.694789240
0.100715950 0.388376550 0.813198630
0.852386470 0.537629660 0.950855950
0.104198550 0.543104060 0.820785360
0.851323740 0.464517010 0.559950980
0.845971530 0.229356470 0.942521380
0.101364220 0.466471630 0.689982830
0.096134710 0.230585050 0.814911890
0.349654520 0.308084720 0.062530850
0.350294970 0.384686270 0.443314350
0.599679860 0.308326890 0.192365790
0.600799140 0.384334150 0.317932470
0.349565020 0.540524300 0.435595410
0.606962210 0.542683210 0.313166070
0.354468930 0.459024280 0.069202700
0.345484290 0.229705260 0.442148930
0.602321920 0.461747250 0.200525680
0.595801320 0.229862170 0.313876250
0.349072080 0.307878410 0.564851850
0.351544520 0.384979020 0.939687620
0.599528190 0.308800290 0.693505800
0.600346490 0.386986870 0.811944840
0.354485250 0.537193150 0.953606650
0.601247420 0.541537100 0.818880260
0.351768590 0.463228440 0.560501640
0.346211640 0.229368270 0.942678910
0.601634050 0.465092290 0.690596190
0.595989140 0.230082760 0.814595230
0.593528070 0.662511860 0.743031860
0.329163110 0.591378850 0.526011240
0.113215220 0.589514010 0.208435650
0.334831190 0.178085540 0.540238820
0.084548010 0.177540170 0.215925100
0.363542350 0.589585670 0.046674910
0.109300300 0.603865270 0.781650910
0.334865690 0.177876900 0.041051170
0.085026440 0.180074820 0.713808800
0.873791970 0.591006130 0.540448880
0.617133680 0.591430430 0.209137570
0.834576020 0.178629140 0.540714750
0.585039050 0.178202100 0.215901440
0.861802950 0.590238540 0.043530250
0.595753680 0.596880850 0.742858970
0.834871420 0.177862430 0.040878650
0.584735390 0.179302260 0.714257590
0.013223380 0.594416600 0.148891220
0.933725170 0.175374420 0.600941220
0.183556820 0.174000580 0.155809060
0.263455870 0.594199640 0.107041840
0.107465440 0.626784910 0.705268510
0.933867250 0.174204260 0.100993630
0.184582010 0.176188430 0.654079850
0.953262660 0.621625470 0.535158580
0.515429210 0.595737190 0.150653680
0.433815040 0.174757050 0.600531460
0.684022480 0.174559350 0.155782770
0.763388360 0.594381100 0.105603420
0.433886460 0.174372070 0.101180670
0.684083880 0.175762860 0.654245990
0.441909840 0.752127160 0.647043790
0.447863410 0.688400620 0.642918060
0.790655460 0.680735740 0.721209750
0.264612530 0.682257500 0.392498040
0.540477440 0.680231890 0.879509100
0.138277840 0.663092620 0.587667810
0.436186010 0.790424690 0.662006020
0.555040280 0.657969250 0.454729350
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)
0.84955937 0.30806050 0.06238467
0.85024217 0.38537542 0.44429732
0.09950987 0.30771386 0.19237427
0.09968782 0.38367305 0.31757089
0.86067184 0.54321266 0.43964518
0.10288026 0.53774106 0.30461764
0.84688044 0.45925268 0.06673059
0.84595686 0.23009995 0.44225337
0.09929468 0.45871713 0.19202795
0.09566391 0.22929747 0.31359008
0.34881754 0.65862767 0.51782713
0.85025849 0.30834202 0.56510199
0.84930511 0.38483109 0.93900612
0.09984823 0.30973585 0.69478924
0.10071595 0.38837655 0.81319863
0.85238647 0.53762966 0.95085595
0.10419855 0.54310406 0.82078536
0.85132374 0.46451701 0.55995098
0.84597153 0.22935647 0.94252138
0.10136422 0.46647163 0.68998283
0.09613471 0.23058505 0.81491189
0.34965452 0.30808472 0.06253085
0.35029497 0.38468627 0.44331435
0.59967986 0.30832689 0.19236579
0.60079914 0.38433415 0.31793247
0.34956502 0.54052430 0.43559541
0.60696221 0.54268321 0.31316607
0.35446893 0.45902428 0.06920270
0.34548429 0.22970526 0.44214893
0.60232192 0.46174725 0.20052568
0.59580132 0.22986217 0.31387625
0.34907208 0.30787841 0.56485185
0.35154452 0.38497902 0.93968762
0.59952819 0.30880029 0.69350580
0.60034649 0.38698687 0.81194484
0.35448525 0.53719315 0.95360665
0.60124742 0.54153710 0.81888026
0.35176859 0.46322844 0.56050164
0.34621164 0.22936827 0.94267891
0.60163405 0.46509229 0.69059619
0.59598914 0.23008276 0.81459523
0.59352807 0.66251186 0.74303186
0.32916311 0.59137885 0.52601124
0.11321522 0.58951401 0.20843565
0.33483119 0.17808554 0.54023882
0.08454801 0.17754017 0.21592510
0.36354235 0.58958567 0.04667491
0.10930030 0.60386527 0.78165091
0.33486569 0.17787690 0.04105117
0.08502644 0.18007482 0.71380880
0.87379197 0.59100613 0.54044888
0.61713368 0.59143043 0.20913757
0.83457602 0.17862914 0.54071475
0.58503905 0.17820210 0.21590144
0.86180295 0.59023854 0.04353025
0.59575368 0.59688085 0.74285897
0.83487142 0.17786243 0.04087865
0.58473539 0.17930226 0.71425759
0.01322338 0.59441660 0.14889122
0.93372517 0.17537442 0.60094122
0.18355682 0.17400058 0.15580906
0.26345587 0.59419964 0.10704184
0.10746544 0.62678491 0.70526851
0.93386725 0.17420426 0.10099363
0.18458201 0.17618843 0.65407985
0.95326266 0.62162547 0.53515858
0.51542921 0.59573719 0.15065368
0.43381504 0.17475705 0.60053146
0.68402248 0.17455935 0.15578277
0.76338836 0.59438110 0.10560342
0.43388646 0.17437207 0.10118067
0.68408388 0.17576286 0.65424599
0.44190984 0.75212716 0.64704379
0.44786341 0.68840062 0.64291806
0.79065546 0.68073574 0.72120975
0.26461253 0.68225750 0.39249804
0.54047744 0.68023189 0.87950910
0.13827784 0.66309262 0.58766781
0.43618601 0.79042469 0.66200602
0.55504028 0.65796925 0.45472935
position of ions in cartesian coordinates (Angst):
6.51025841 7.80200184 0.67607889
6.51549077 9.76009496 4.81496557
0.76255408 7.79322276 2.08480998
0.76391773 9.71698040 3.44159830
6.59541438 13.75751247 4.76454912
0.78838172 13.61893763 3.30122057
6.48972950 11.63112522 0.72317675
6.48265201 5.82755735 4.79281476
0.76090506 11.61756178 2.08105682
0.73308211 5.80723358 3.39845723
2.67302369 16.68053610 5.61182724
6.51561583 7.80913167 6.12415719
6.50830999 9.74630915 10.17625346
0.76514697 7.84443208 7.52961164
0.77179640 9.83610218 8.81284498
6.53192276 13.61611630 10.30467315
0.79848391 13.75476204 8.89506435
6.52377895 11.76445070 6.06833436
6.48276443 5.80872783 10.21434925
0.77676415 11.81395380 7.47752332
0.73668990 5.83984309 8.83141203
2.67943755 7.80261524 0.67766308
2.68434538 9.74264141 4.80431287
4.59540674 7.80874848 2.08471808
4.60398389 9.73372355 3.44551684
2.67875170 13.68942653 4.72066071
4.65121211 13.74410351 3.39386212
2.71633086 11.62534072 0.74996765
2.64748066 5.81756136 4.79168291
4.61565311 11.69430320 2.17314893
4.56568510 5.82153529 3.40155853
2.67497426 7.79739019 6.12144636
2.69392081 9.75005566 10.18363906
4.59424447 7.82073790 7.51570267
4.60051519 9.80090687 8.79925734
2.71645592 13.60506116 10.33448320
4.60741910 13.71507690 8.87441829
2.69563788 11.73181612 6.07430200
2.65305442 5.80902668 10.21605644
4.61038189 11.77902035 7.48417047
4.56712438 5.82712200 8.82798030
4.54826495 16.77890787 8.05242946
2.52240983 14.97737903 5.70052057
0.86757955 14.93014972 2.25887133
2.56584489 4.51023000 5.85470855
0.64789986 4.49641785 2.34003645
2.78586138 14.93196460 0.50582814
0.83757913 15.29361260 8.47095414
2.56610927 4.50494594 0.44488220
0.65156611 4.56061091 7.73573156
6.69595525 14.96793945 5.85698503
4.72915710 14.97868536 2.26647822
6.39543950 4.52399733 5.85986633
4.48321274 4.51318203 2.33978004
6.60408219 14.94849931 0.47174864
4.56532003 15.11672378 8.05055580
6.39770318 4.50457947 0.44301256
4.48088577 4.54104490 7.74059521
0.10133208 15.05431369 1.61357286
7.15522935 4.44156764 6.51255625
1.40661427 4.40677349 1.68854329
2.01888868 15.04881892 1.16004025
0.82351841 15.87407999 7.64317821
7.15631812 4.41193193 1.09449423
1.41447040 4.46218342 7.08843340
7.30494709 15.74341098 5.79965267
3.94978558 15.08775922 1.63267310
3.32436803 4.42593200 6.50811557
5.24173267 4.42092501 1.68825838
5.84992134 15.05341461 1.14445172
3.32491533 4.41618192 1.09652123
5.24220318 4.45140534 7.09023390
3.38639929 19.04852288 7.01218178
3.43202210 17.43457178 6.96747017
6.05887186 17.24044950 7.81593758
2.02775228 17.27898990 4.25360331
4.14173267 17.22768889 9.53146879
1.05963692 16.79361631 6.36870885
3.34253701 20.01845378 7.17433136
4.25332917 16.66386082 4.92802020
--------------------------------------------------------------------------------------------------------
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 810222. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9207. 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 2358
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2096052E+04 (-0.1161095E+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 = 24182.47487382
-Hartree energ DENC = -38358.46243274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20243503
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00444604
eigenvalues EBANDS = -538.24574755
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.05203541 eV
energy without entropy = 2096.05648145 energy(sigma->0) = 2096.05351743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2238016E+04 (-0.2149289E+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 = 24182.47487382
-Hartree energ DENC = -38358.46243274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20243503
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02136317
eigenvalues EBANDS = -2776.28796912
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.96437695 eV
energy without entropy = -141.98574012 energy(sigma->0) = -141.97149801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3243620E+03 (-0.3209632E+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 = 24182.47487382
-Hartree energ DENC = -38358.46243274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20243503
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01419470
eigenvalues EBANDS = -3100.61441510
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.32638080 eV
energy without entropy = -466.31218610 energy(sigma->0) = -466.32164923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1274743E+02 (-0.1269617E+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 = 24182.47487382
-Hartree energ DENC = -38358.46243274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20243503
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01610617
eigenvalues EBANDS = -3113.35993374
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.07381091 eV
energy without entropy = -479.05770474 energy(sigma->0) = -479.06844219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4555015E+00 (-0.4552609E+00)
number of electron 325.9999889 magnetization
augmentation part 12.1981615 magnetization
Broyden mixing:
rms(total) = 0.42680E+01 rms(broyden)= 0.42647E+01
rms(prec ) = 0.44516E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24182.47487382
-Hartree energ DENC = -38358.46243274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.20243503
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01616360
eigenvalues EBANDS = -3113.81537782
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.52931242 eV
energy without entropy = -479.51314882 energy(sigma->0) = -479.52392455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3227718E+02 (-0.1429741E+02)
number of electron 325.9999906 magnetization
augmentation part 9.4319624 magnetization
Broyden mixing:
rms(total) = 0.27053E+01 rms(broyden)= 0.27034E+01
rms(prec ) = 0.27657E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9089
0.9089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24182.47487382
-Hartree energ DENC = -38763.32528979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.40846165
PAW double counting = 19890.16258033 -19221.16145240
entropy T*S EENTRO = 0.00789600
eigenvalues EBANDS = -2696.70107252
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.25212870 eV
energy without entropy = -447.26002470 energy(sigma->0) = -447.25476070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1630527E+01 (-0.7094671E+01)
number of electron 325.9999912 magnetization
augmentation part 9.1005217 magnetization
Broyden mixing:
rms(total) = 0.13610E+01 rms(broyden)= 0.13592E+01
rms(prec ) = 0.14279E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9959
1.1974 0.7944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24182.47487382
-Hartree energ DENC = -38817.35855211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.39635811
PAW double counting = 26850.09683155 -26181.10120234
entropy T*S EENTRO = -0.01286593
eigenvalues EBANDS = -2648.25997290
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.88265559 eV
energy without entropy = -448.86978966 energy(sigma->0) = -448.87836695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) : 0.2501383E+01 (-0.8010208E+00)
number of electron 325.9999909 magnetization
augmentation part 9.0404038 magnetization
Broyden mixing:
rms(total) = 0.94391E+00 rms(broyden)= 0.94172E+00
rms(prec ) = 0.10135E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0320
1.3718 1.2131 0.5111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24182.47487382
-Hartree energ DENC = -38825.55777901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.95410333
PAW double counting = 30779.20327916 -30109.80217736
entropy T*S EENTRO = -0.01045125
eigenvalues EBANDS = -2640.52499517
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.38127226 eV
energy without entropy = -446.37082101 energy(sigma->0) = -446.37778851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.5470786E+00 (-0.2027160E+01)
number of electron 325.9999912 magnetization
augmentation part 9.4117145 magnetization
Broyden mixing:
rms(total) = 0.52793E+00 rms(broyden)= 0.52434E+00
rms(prec ) = 0.60937E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1452
2.2198 0.9660 0.9660 0.4291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24182.47487382
-Hartree energ DENC = -38843.31074772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.40438585
PAW double counting = 32939.32533696 -32269.77241513
entropy T*S EENTRO = -0.00687103
eigenvalues EBANDS = -2624.92478785
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.92835088 eV
energy without entropy = -446.92147986 energy(sigma->0) = -446.92606054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.1008928E+01 (-0.7912843E-01)
number of electron 325.9999909 magnetization
augmentation part 9.2306714 magnetization
Broyden mixing:
rms(total) = 0.19971E+00 rms(broyden)= 0.19753E+00
rms(prec ) = 0.21445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1435
2.2897 1.0448 1.0448 0.9304 0.4076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24182.47487382
-Hartree energ DENC = -38872.85708276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40695856
PAW double counting = 34945.13077892 -34275.83897998
entropy T*S EENTRO = -0.06571130
eigenvalues EBANDS = -2597.05213468
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91942322 eV
energy without entropy = -445.85371192 energy(sigma->0) = -445.89751945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3193379E-01 (-0.8199559E-01)
number of electron 325.9999912 magnetization
augmentation part 9.2542941 magnetization
Broyden mixing:
rms(total) = 0.17925E+00 rms(broyden)= 0.17832E+00
rms(prec ) = 0.21062E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1057
2.2411 1.5658 0.9368 0.9368 0.5638 0.3901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24182.47487382
-Hartree energ DENC = -38876.95325481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88135277
PAW double counting = 35033.86993714 -34364.54294622
entropy T*S EENTRO = -0.06327617
eigenvalues EBANDS = -2593.49991775
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95135701 eV
energy without entropy = -445.88808084 energy(sigma->0) = -445.93026495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2454139E-01 (-0.8439755E-01)
number of electron 325.9999909 magnetization
augmentation part 9.1286719 magnetization
Broyden mixing:
rms(total) = 0.30233E+00 rms(broyden)= 0.30069E+00
rms(prec ) = 0.34184E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1850
2.3144 2.3144 0.9288 0.9288 0.9391 0.5122 0.3573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24182.47487382
-Hartree energ DENC = -38875.41862815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95723528
PAW double counting = 34932.18526329 -34262.78778875
entropy T*S EENTRO = -0.04912039
eigenvalues EBANDS = -2595.21960771
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97589840 eV
energy without entropy = -445.92677801 energy(sigma->0) = -445.95952494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2440
total energy-change (2. order) :-0.9942532E-01 (-0.2181102E+00)
number of electron 325.9999913 magnetization
augmentation part 9.3424362 magnetization
Broyden mixing:
rms(total) = 0.44295E+00 rms(broyden)= 0.44034E+00
rms(prec ) = 0.50999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1007
2.3530 2.3530 0.9210 0.9210 0.8684 0.6606 0.4310 0.2979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24182.47487382
-Hartree energ DENC = -38874.26262693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75293062
PAW double counting = 34642.60250222 -33973.07525826
entropy T*S EENTRO = 0.00785545
eigenvalues EBANDS = -2596.45747484
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.07532372 eV
energy without entropy = -446.08317917 energy(sigma->0) = -446.07794221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1501299E+00 (-0.1815472E-01)
number of electron 325.9999911 magnetization
augmentation part 9.2614893 magnetization
Broyden mixing:
rms(total) = 0.13775E+00 rms(broyden)= 0.13700E+00
rms(prec ) = 0.15985E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1016
2.4829 2.4829 1.0162 0.9750 0.9750 0.6065 0.6065 0.4535 0.3157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24182.47487382
-Hartree energ DENC = -38873.69851528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86086557
PAW double counting = 34657.42395083 -33987.91090322
entropy T*S EENTRO = -0.06656983
eigenvalues EBANDS = -2596.89076995
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92519386 eV
energy without entropy = -445.85862403 energy(sigma->0) = -445.90300392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1383727E-02 (-0.8046922E-02)
number of electron 325.9999910 magnetization
augmentation part 9.2223900 magnetization
Broyden mixing:
rms(total) = 0.29596E-01 rms(broyden)= 0.25987E-01
rms(prec ) = 0.30226E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0911
2.5948 2.5948 1.1229 0.9349 0.9349 0.7072 0.7072 0.5225 0.4752 0.3172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24182.47487382
-Hartree energ DENC = -38873.51807501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89449987
PAW double counting = 34639.90352812 -33970.38130129
entropy T*S EENTRO = -0.07769517
eigenvalues EBANDS = -2597.10151468
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92381014 eV
energy without entropy = -445.84611496 energy(sigma->0) = -445.89791174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.4809311E-02 (-0.5534632E-03)
number of electron 325.9999910 magnetization
augmentation part 9.2255397 magnetization
Broyden mixing:
rms(total) = 0.11351E-01 rms(broyden)= 0.11252E-01
rms(prec ) = 0.14925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0935
2.6923 2.2590 1.5691 0.9858 0.9858 0.8948 0.6536 0.6536 0.5705 0.4482
0.3155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24182.47487382
-Hartree energ DENC = -38873.31535251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91528738
PAW double counting = 34598.54859838 -33929.01374501
entropy T*S EENTRO = -0.07748141
eigenvalues EBANDS = -2597.34267430
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92861945 eV
energy without entropy = -445.85113803 energy(sigma->0) = -445.90279231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.3104200E-02 (-0.2592773E-03)
number of electron 325.9999910 magnetization
augmentation part 9.2089639 magnetization
Broyden mixing:
rms(total) = 0.55867E-01 rms(broyden)= 0.55680E-01
rms(prec ) = 0.64251E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1273
2.7906 2.2287 2.2287 0.9830 0.9830 0.7495 0.7495 0.8489 0.5824 0.5824
0.4829 0.3175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24182.47487382
-Hartree energ DENC = -38873.45027947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96118687
PAW double counting = 34605.92440574 -33936.39517557
entropy T*S EENTRO = -0.07628721
eigenvalues EBANDS = -2597.25232204
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93172365 eV
energy without entropy = -445.85543644 energy(sigma->0) = -445.90629458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.9442304E-03 (-0.4175401E-03)
number of electron 325.9999910 magnetization
augmentation part 9.2273120 magnetization
Broyden mixing:
rms(total) = 0.19051E-01 rms(broyden)= 0.18461E-01
rms(prec ) = 0.22382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1280
2.9952 2.4083 1.8992 1.1744 0.9148 0.9148 0.7889 0.7889 0.7475 0.6206
0.6206 0.4730 0.3173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24182.47487382
-Hartree energ DENC = -38873.47519916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97051274
PAW double counting = 34593.18950791 -33923.66060594
entropy T*S EENTRO = -0.07757159
eigenvalues EBANDS = -2597.23605987
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93266788 eV
energy without entropy = -445.85509629 energy(sigma->0) = -445.90681068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1751409E-02 (-0.7270108E-04)
number of electron 325.9999910 magnetization
augmentation part 9.2278658 magnetization
Broyden mixing:
rms(total) = 0.15010E-01 rms(broyden)= 0.15001E-01
rms(prec ) = 0.17922E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1630
3.1074 2.3796 2.3796 1.0387 1.0387 1.0230 1.0230 0.7568 0.7568 0.7283
0.7283 0.5217 0.4825 0.3173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24182.47487382
-Hartree energ DENC = -38873.00421047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95682296
PAW double counting = 34569.10988767 -33899.57584489
entropy T*S EENTRO = -0.07782211
eigenvalues EBANDS = -2597.70000047
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93441929 eV
energy without entropy = -445.85659718 energy(sigma->0) = -445.90847858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1755869E-02 (-0.5278731E-04)
number of electron 325.9999910 magnetization
augmentation part 9.2259092 magnetization
Broyden mixing:
rms(total) = 0.48588E-02 rms(broyden)= 0.48006E-02
rms(prec ) = 0.61088E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2495
4.0295 2.4558 1.9885 1.9885 1.0549 1.0549 0.9603 0.9603 0.7565 0.7565
0.6992 0.6992 0.5428 0.4775 0.3173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24182.47487382
-Hartree energ DENC = -38872.77506247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95931496
PAW double counting = 34573.20305783 -33903.67265532
entropy T*S EENTRO = -0.07769825
eigenvalues EBANDS = -2597.92987993
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93617516 eV
energy without entropy = -445.85847690 energy(sigma->0) = -445.91027574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1856710E-02 (-0.3150930E-04)
number of electron 325.9999910 magnetization
augmentation part 9.2234765 magnetization
Broyden mixing:
rms(total) = 0.56454E-02 rms(broyden)= 0.55724E-02
rms(prec ) = 0.64693E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3038
4.2470 2.9720 2.3310 1.9847 1.0338 1.0338 1.0000 1.0000 0.9683 0.7578
0.7578 0.7212 0.7212 0.5367 0.4787 0.3173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24182.47487382
-Hartree energ DENC = -38872.45252364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95610929
PAW double counting = 34571.40890307 -33901.87652170
entropy T*S EENTRO = -0.07758758
eigenvalues EBANDS = -2598.25315932
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93803187 eV
energy without entropy = -445.86044428 energy(sigma->0) = -445.91216934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.7878849E-03 (-0.1390831E-04)
number of electron 325.9999910 magnetization
augmentation part 9.2244268 magnetization
Broyden mixing:
rms(total) = 0.14746E-02 rms(broyden)= 0.14590E-02
rms(prec ) = 0.17248E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3532
5.2441 3.0187 2.2782 2.2782 1.1047 1.1047 0.9588 0.9588 0.7634 0.7634
0.9734 0.3173 0.8498 0.6871 0.6871 0.4784 0.5380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24182.47487382
-Hartree energ DENC = -38872.40132526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95682970
PAW double counting = 34582.43541117 -33912.90475122
entropy T*S EENTRO = -0.07749522
eigenvalues EBANDS = -2598.30423695
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93881975 eV
energy without entropy = -445.86132453 energy(sigma->0) = -445.91298801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.3279627E-03 (-0.5053746E-05)
number of electron 325.9999910 magnetization
augmentation part 9.2242887 magnetization
Broyden mixing:
rms(total) = 0.11866E-02 rms(broyden)= 0.11861E-02
rms(prec ) = 0.14089E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3912
5.8646 3.3046 2.4501 1.6973 1.6973 1.0413 1.0413 0.9950 0.9950 0.7633
0.7633 0.3173 0.8017 0.8017 0.8065 0.6844 0.4784 0.5396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24182.47487382
-Hartree energ DENC = -38872.33356209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95668019
PAW double counting = 34583.00759272 -33913.47581077
entropy T*S EENTRO = -0.07749030
eigenvalues EBANDS = -2598.37330549
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93914771 eV
energy without entropy = -445.86165741 energy(sigma->0) = -445.91331761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.1942246E-03 (-0.6785223E-05)
number of electron 325.9999910 magnetization
augmentation part 9.2263456 magnetization
Broyden mixing:
rms(total) = 0.78678E-02 rms(broyden)= 0.78408E-02
rms(prec ) = 0.90417E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4017
6.4025 2.9745 2.1120 2.1120 1.8577 1.1159 1.1159 1.1295 0.9384 0.9384
0.7615 0.7615 0.3173 0.8403 0.8403 0.4786 0.5375 0.6991 0.6991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24182.47487382
-Hartree energ DENC = -38872.35900608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95769114
PAW double counting = 34584.98749895 -33915.45666223
entropy T*S EENTRO = -0.07759080
eigenvalues EBANDS = -2598.34802094
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93934194 eV
energy without entropy = -445.86175114 energy(sigma->0) = -445.91347834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.3241252E-04 (-0.5137645E-05)
number of electron 325.9999910 magnetization
augmentation part 9.2243459 magnetization
Broyden mixing:
rms(total) = 0.10684E-02 rms(broyden)= 0.97974E-03
rms(prec ) = 0.10965E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4423
6.8767 3.2673 2.4757 2.0484 2.0484 1.0716 1.0716 1.0097 1.0097 0.9814
0.9814 0.7591 0.7591 0.3173 0.8579 0.8579 0.4786 0.5374 0.7185 0.7185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24182.47487382
-Hartree energ DENC = -38872.32188807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95790142
PAW double counting = 34582.43529365 -33912.90436226
entropy T*S EENTRO = -0.07766747
eigenvalues EBANDS = -2598.38539965
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93937435 eV
energy without entropy = -445.86170689 energy(sigma->0) = -445.91348520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.7666125E-04 (-0.1016878E-05)
number of electron 325.9999910 magnetization
augmentation part 9.2243459 magnetization
Broyden mixing:
rms(total) = 0.74398E-03 rms(broyden)= 0.73917E-03
rms(prec ) = 0.83936E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4624
7.1752 3.3297 2.5351 2.1307 2.1307 1.2519 1.2519 1.1041 1.1041 1.0561
1.0561 0.7616 0.7616 0.3173 0.8072 0.8072 0.4786 0.5368 0.7464 0.6839
0.6839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24182.47487382
-Hartree energ DENC = -38872.29483694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95656432
PAW double counting = 34582.92072796 -33913.38954402
entropy T*S EENTRO = -0.07763784
eigenvalues EBANDS = -2598.41147253
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93945101 eV
energy without entropy = -445.86181318 energy(sigma->0) = -445.91357173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.3247202E-04 (-0.5294870E-06)
number of electron 325.9999910 magnetization
augmentation part 9.2246161 magnetization
Broyden mixing:
rms(total) = 0.93460E-03 rms(broyden)= 0.93442E-03
rms(prec ) = 0.10869E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4524
7.3686 3.2317 2.6120 2.2742 2.1017 1.2173 1.2173 1.1087 1.1087 1.0344
1.0344 0.3173 0.7614 0.7614 0.9514 0.8273 0.8273 0.4786 0.5372 0.7715
0.7048 0.7048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24182.47487382
-Hartree energ DENC = -38872.27885608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95594861
PAW double counting = 34582.34046333 -33912.80876345
entropy T*S EENTRO = -0.07760309
eigenvalues EBANDS = -2598.42742083
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93948348 eV
energy without entropy = -445.86188039 energy(sigma->0) = -445.91361579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1614327E-04 (-0.2247980E-06)
number of electron 325.9999910 magnetization
augmentation part 9.2243134 magnetization
Broyden mixing:
rms(total) = 0.18937E-03 rms(broyden)= 0.17448E-03
rms(prec ) = 0.20038E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4762
7.5357 3.5822 2.7362 2.2127 1.9781 1.2345 1.2345 1.3496 1.1703 1.1703
1.0426 1.0426 1.0188 0.7610 0.7610 0.3173 0.8299 0.8299 0.4786 0.5372
0.7169 0.7169 0.6949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24182.47487382
-Hartree energ DENC = -38872.28228237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95677890
PAW double counting = 34582.24752918 -33912.71603936
entropy T*S EENTRO = -0.07760408
eigenvalues EBANDS = -2598.42462992
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93949963 eV
energy without entropy = -445.86189555 energy(sigma->0) = -445.91363160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1830073E-04 (-0.1258801E-06)
number of electron 325.9999910 magnetization
augmentation part 9.2241422 magnetization
Broyden mixing:
rms(total) = 0.48261E-03 rms(broyden)= 0.48066E-03
rms(prec ) = 0.55250E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4890
7.6883 3.5883 2.9072 2.3460 1.8302 1.8302 1.2884 1.2884 1.1069 1.1069
1.1931 1.0038 1.0038 0.7615 0.7615 0.3173 0.8470 0.8470 0.4786 0.5372
0.7076 0.7076 0.8078 0.7808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24182.47487382
-Hartree energ DENC = -38872.27831650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95696965
PAW double counting = 34582.39476319 -33912.86343104
entropy T*S EENTRO = -0.07759892
eigenvalues EBANDS = -2598.42865233
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93951793 eV
energy without entropy = -445.86191901 energy(sigma->0) = -445.91365162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7943599E-05 (-0.6013763E-07)
number of electron 325.9999910 magnetization
augmentation part 9.2241422 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24182.47487382
-Hartree energ DENC = -38872.26790818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95658463
PAW double counting = 34581.97706001 -33912.44562808
entropy T*S EENTRO = -0.07760352
eigenvalues EBANDS = -2598.43877876
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93952587 eV
energy without entropy = -445.86192235 energy(sigma->0) = -445.91365803
--------------------------------------------------------------------------------------------------------
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 -89.9132 2 -89.9171 3 -89.9098 4 -89.9039 5 -90.0388
6 -90.0493 7 -89.7914 8 -90.2621 9 -89.7863 10 -90.2549
11 -89.8905 12 -89.8836 13 -89.9205 14 -89.9135 15 -90.0030
16 -90.2155 17 -90.1734 18 -89.8934 19 -90.2451 20 -89.9488
21 -90.2599 22 -89.9148 23 -89.9220 24 -89.9136 25 -89.8870
26 -89.9736 27 -90.1296 28 -89.7952 29 -90.2624 30 -89.8144
31 -90.2586 32 -89.8826 33 -89.9327 34 -89.8960 35 -89.9649
36 -90.1968 37 -90.3168 38 -89.8951 39 -90.2463 40 -89.9584
41 -90.2579 42 -90.0977 43 -76.0725 44 -76.8418 45 -77.0326
46 -77.0354 47 -76.7956 48 -76.3045 49 -77.0373 50 -77.0417
51 -76.3629 52 -76.8176 53 -77.0288 54 -77.0355 55 -76.8291
56 -76.5887 57 -77.0374 58 -77.0319 59 -40.0425 60 -40.3442
61 -40.3724 62 -39.9141 63 -39.3438 64 -40.3686 65 -40.3444
66 -39.9129 67 -39.9865 68 -40.3532 69 -40.3690 70 -39.9240
71 -40.3712 72 -40.3394 73 -37.4182 74 -67.9698 75 -80.3182
76 -79.6066 77 -80.2642 78 -79.7184 79 -77.7539 80 -79.2213
E-fermi : -0.9430 XC(G=0): -5.5289 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7138 2.00000
2 -24.2166 2.00000
3 -24.1073 2.00000
4 -23.4072 2.00000
5 -22.9708 2.00000
6 -21.9835 2.00000
7 -21.7741 2.00000
8 -21.7309 2.00000
9 -21.6653 2.00000
10 -21.2456 2.00000
11 -21.2443 2.00000
12 -21.2425 2.00000
13 -21.2370 2.00000
14 -21.0832 2.00000
15 -21.0374 2.00000
16 -20.8068 2.00000
17 -20.7465 2.00000
18 -20.6355 2.00000
19 -20.5766 2.00000
20 -20.4893 2.00000
21 -20.4020 2.00000
22 -20.0368 2.00000
23 -14.9049 2.00000
24 -12.4226 2.00000
25 -11.7297 2.00000
26 -11.4188 2.00000
27 -11.3511 2.00000
28 -10.9945 2.00000
29 -10.9309 2.00000
30 -10.7972 2.00000
31 -10.6213 2.00000
32 -10.4694 2.00000
33 -10.4623 2.00000
34 -10.3546 2.00000
35 -10.3392 2.00000
36 -10.2371 2.00000
37 -10.1634 2.00000
38 -10.1186 2.00000
39 -10.1063 2.00000
40 -10.0426 2.00000
41 -9.7316 2.00000
42 -9.7083 2.00000
43 -9.6828 2.00000
44 -9.6153 2.00000
45 -9.5410 2.00000
46 -9.3754 2.00000
47 -9.2599 2.00000
48 -9.2230 2.00000
49 -9.0884 2.00000
50 -8.8900 2.00000
51 -8.8781 2.00000
52 -8.7321 2.00000
53 -8.6818 2.00000
54 -8.5317 2.00000
55 -8.3460 2.00000
56 -8.1406 2.00000
57 -7.9158 2.00000
58 -7.8819 2.00000
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60 -7.7617 2.00000
61 -7.7035 2.00000
62 -7.6357 2.00000
63 -7.5072 2.00000
64 -7.3085 2.00000
65 -7.1726 2.00000
66 -7.0677 2.00000
67 -7.0214 2.00000
68 -6.9691 2.00000
69 -6.9086 2.00000
70 -6.9049 2.00000
71 -6.8162 2.00000
72 -6.6836 2.00000
73 -6.6141 2.00000
74 -6.5426 2.00000
75 -6.3695 2.00000
76 -6.3188 2.00000
77 -6.2849 2.00000
78 -6.2568 2.00000
79 -6.1481 2.00000
80 -5.9365 2.00000
81 -5.8979 2.00000
82 -5.8703 2.00000
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84 -5.7589 2.00000
85 -5.6382 2.00000
86 -5.5917 2.00000
87 -5.5584 2.00000
88 -5.5196 2.00000
89 -5.4897 2.00000
90 -5.2078 2.00000
91 -5.1391 2.00000
92 -5.0999 2.00000
93 -5.0832 2.00000
94 -5.0589 2.00000
95 -5.0557 2.00000
96 -5.0003 2.00000
97 -4.9397 2.00000
98 -4.8436 2.00000
99 -4.8266 2.00000
100 -4.7915 2.00000
101 -4.7695 2.00000
102 -4.7342 2.00000
103 -4.7149 2.00000
104 -4.6868 2.00000
105 -4.6596 2.00000
106 -4.6180 2.00000
107 -4.6066 2.00000
108 -4.5228 2.00000
109 -4.4903 2.00000
110 -4.4836 2.00000
111 -4.4361 2.00000
112 -4.3121 2.00000
113 -4.2871 2.00000
114 -4.2316 2.00000
115 -4.2004 2.00000
116 -4.1770 2.00000
117 -4.1496 2.00000
118 -4.1385 2.00000
119 -4.0770 2.00000
120 -4.0126 2.00000
121 -3.9666 2.00000
122 -3.8978 2.00000
123 -3.8269 2.00000
124 -3.7893 2.00000
125 -3.7254 2.00000
126 -3.6966 2.00000
127 -3.6159 2.00000
128 -3.6121 2.00000
129 -3.5560 2.00000
130 -3.5375 2.00000
131 -3.5304 2.00000
132 -3.4685 2.00000
133 -3.4476 2.00000
134 -3.3294 2.00000
135 -3.2401 2.00000
136 -3.2118 2.00000
137 -3.0461 2.00000
138 -2.6746 2.00000
139 -2.6633 2.00000
140 -2.5988 2.00000
141 -2.4885 2.00000
142 -2.4127 2.00000
143 -2.3935 2.00000
144 -2.3579 2.00000
145 -2.3529 2.00000
146 -2.3061 2.00000
147 -2.2837 2.00000
148 -2.2692 2.00000
149 -2.2423 2.00000
150 -2.1440 2.00000
151 -2.0784 2.00000
152 -2.0259 2.00000
153 -2.0125 2.00000
154 -1.9925 2.00000
155 -1.9541 2.00000
156 -1.9000 2.00000
157 -1.8302 2.00000
158 -1.7418 2.00000
159 -1.6404 2.00001
160 -1.5042 2.00053
161 -1.0880 1.93644
162 -0.9817 1.32066
163 -0.9625 1.16449
164 -0.6462 -0.05673
165 0.2467 -0.00000
166 0.5729 -0.00000
167 0.5795 -0.00000
168 0.6383 -0.00000
169 0.6422 -0.00000
170 0.6500 -0.00000
171 0.8234 -0.00000
172 0.8596 -0.00000
173 0.9087 -0.00000
174 0.9223 -0.00000
175 1.0253 -0.00000
176 1.1178 -0.00000
177 1.1716 -0.00000
178 1.3037 -0.00000
179 1.5432 -0.00000
180 1.5566 -0.00000
181 1.6540 -0.00000
182 1.6694 -0.00000
183 1.9984 -0.00000
184 2.0148 -0.00000
185 2.0729 -0.00000
186 2.1543 -0.00000
187 2.1993 -0.00000
188 2.2478 -0.00000
189 2.3325 -0.00000
190 2.3693 -0.00000
191 2.4050 -0.00000
192 2.4209 -0.00000
193 2.4704 -0.00000
194 2.5024 -0.00000
195 2.5643 -0.00000
196 2.7244 -0.00000
197 2.7434 -0.00000
198 2.7983 -0.00000
199 2.9381 -0.00000
200 3.0143 -0.00000
201 3.1099 -0.00000
202 3.1191 -0.00000
203 3.1329 -0.00000
204 3.1651 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7126 2.00000
2 -24.2162 2.00000
3 -24.1068 2.00000
4 -23.4077 2.00000
5 -22.9694 2.00000
6 -21.9826 2.00000
7 -21.6180 2.00000
8 -21.6152 2.00000
9 -21.5848 2.00000
10 -21.5822 2.00000
11 -21.4987 2.00000
12 -21.4758 2.00000
13 -20.9271 2.00000
14 -20.9245 2.00000
15 -20.8877 2.00000
16 -20.8848 2.00000
17 -20.6605 2.00000
18 -20.6442 2.00000
19 -20.6291 2.00000
20 -20.5660 2.00000
21 -20.4116 2.00000
22 -20.0367 2.00000
23 -14.9037 2.00000
24 -11.8926 2.00000
25 -11.8889 2.00000
26 -11.2526 2.00000
27 -11.2389 2.00000
28 -11.0099 2.00000
29 -11.0004 2.00000
30 -10.8852 2.00000
31 -10.8840 2.00000
32 -10.7121 2.00000
33 -10.6914 2.00000
34 -10.5779 2.00000
35 -10.5399 2.00000
36 -10.3604 2.00000
37 -10.3554 2.00000
38 -10.3214 2.00000
39 -10.3136 2.00000
40 -9.7717 2.00000
41 -9.7449 2.00000
42 -9.6436 2.00000
43 -9.6251 2.00000
44 -9.5819 2.00000
45 -9.4604 2.00000
46 -9.4543 2.00000
47 -9.4368 2.00000
48 -9.3454 2.00000
49 -9.2437 2.00000
50 -8.7324 2.00000
51 -8.6917 2.00000
52 -8.5808 2.00000
53 -8.5283 2.00000
54 -8.5098 2.00000
55 -8.4235 2.00000
56 -8.2666 2.00000
57 -8.0896 2.00000
58 -7.7196 2.00000
59 -7.6515 2.00000
60 -7.6023 2.00000
61 -7.5896 2.00000
62 -7.4994 2.00000
63 -7.4079 2.00000
64 -7.2804 2.00000
65 -7.0304 2.00000
66 -6.9282 2.00000
67 -6.8350 2.00000
68 -6.7481 2.00000
69 -6.7155 2.00000
70 -6.6324 2.00000
71 -6.4934 2.00000
72 -6.4122 2.00000
73 -6.3214 2.00000
74 -6.2128 2.00000
75 -6.0996 2.00000
76 -6.0460 2.00000
77 -6.0154 2.00000
78 -5.9860 2.00000
79 -5.8911 2.00000
80 -5.8449 2.00000
81 -5.8377 2.00000
82 -5.6901 2.00000
83 -5.6234 2.00000
84 -5.5251 2.00000
85 -5.5212 2.00000
86 -5.4440 2.00000
87 -5.4355 2.00000
88 -5.4161 2.00000
89 -5.3806 2.00000
90 -5.3168 2.00000
91 -5.2882 2.00000
92 -5.2561 2.00000
93 -5.2120 2.00000
94 -5.1479 2.00000
95 -5.1085 2.00000
96 -5.0432 2.00000
97 -5.0243 2.00000
98 -5.0088 2.00000
99 -4.9683 2.00000
100 -4.9481 2.00000
101 -4.8992 2.00000
102 -4.8281 2.00000
103 -4.7721 2.00000
104 -4.7249 2.00000
105 -4.6494 2.00000
106 -4.6244 2.00000
107 -4.5880 2.00000
108 -4.5588 2.00000
109 -4.5459 2.00000
110 -4.4743 2.00000
111 -4.4611 2.00000
112 -4.3876 2.00000
113 -4.3594 2.00000
114 -4.3267 2.00000
115 -4.2689 2.00000
116 -4.2306 2.00000
117 -4.2186 2.00000
118 -4.1383 2.00000
119 -4.1289 2.00000
120 -4.0580 2.00000
121 -4.0150 2.00000
122 -3.9841 2.00000
123 -3.9553 2.00000
124 -3.9189 2.00000
125 -3.8752 2.00000
126 -3.8296 2.00000
127 -3.8236 2.00000
128 -3.7521 2.00000
129 -3.6789 2.00000
130 -3.6225 2.00000
131 -3.4866 2.00000
132 -3.4004 2.00000
133 -3.3802 2.00000
134 -3.3637 2.00000
135 -3.3179 2.00000
136 -3.2911 2.00000
137 -3.2638 2.00000
138 -3.1630 2.00000
139 -3.1353 2.00000
140 -3.0907 2.00000
141 -3.0525 2.00000
142 -3.0011 2.00000
143 -2.9523 2.00000
144 -2.9324 2.00000
145 -2.6350 2.00000
146 -2.5557 2.00000
147 -2.3980 2.00000
148 -2.3920 2.00000
149 -2.2830 2.00000
150 -2.2634 2.00000
151 -2.2044 2.00000
152 -2.1907 2.00000
153 -2.1064 2.00000
154 -2.0939 2.00000
155 -1.9986 2.00000
156 -1.9809 2.00000
157 -1.9469 2.00000
158 -1.9222 2.00000
159 -1.8794 2.00000
160 -1.8474 2.00000
161 -1.7998 2.00000
162 -1.7213 2.00000
163 -1.6539 2.00001
164 -0.9667 1.19900
165 0.3261 -0.00000
166 0.3459 -0.00000
167 0.7819 -0.00000
168 0.7950 -0.00000
169 1.4631 -0.00000
170 1.5109 -0.00000
171 1.5606 -0.00000
172 1.5731 -0.00000
173 1.5890 -0.00000
174 1.6080 -0.00000
175 1.7177 -0.00000
176 1.7333 -0.00000
177 1.8983 -0.00000
178 1.9282 -0.00000
179 2.1435 -0.00000
180 2.1669 -0.00000
181 2.1769 -0.00000
182 2.2049 -0.00000
183 2.2976 -0.00000
184 2.3066 -0.00000
185 2.3164 -0.00000
186 2.3459 -0.00000
187 2.3555 -0.00000
188 2.3933 -0.00000
189 2.5206 -0.00000
190 2.5523 -0.00000
191 2.5757 -0.00000
192 2.6175 -0.00000
193 2.7355 -0.00000
194 2.7886 -0.00000
195 3.2444 -0.00000
196 3.2587 -0.00000
197 3.3417 -0.00000
198 3.3846 -0.00000
199 3.4253 -0.00000
200 3.4359 -0.00000
201 3.4764 -0.00000
202 3.4892 -0.00000
203 3.5623 -0.00000
204 3.6190 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.7133 2.00000
2 -24.2162 2.00000
3 -24.1069 2.00000
4 -23.4067 2.00000
5 -22.9703 2.00000
6 -21.9830 2.00000
7 -21.7571 2.00000
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10 -21.2446 2.00000
11 -21.2446 2.00000
12 -21.2428 2.00000
13 -21.2371 2.00000
14 -21.0831 2.00000
15 -21.0373 2.00000
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18 -20.6413 2.00000
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22 -20.0369 2.00000
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26 -11.5253 2.00000
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113 -4.3181 2.00000
114 -4.2600 2.00000
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117 -4.1228 2.00000
118 -4.0305 2.00000
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120 -3.9402 2.00000
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124 -3.6800 2.00000
125 -3.6095 2.00000
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128 -3.4943 2.00000
129 -3.4902 2.00000
130 -3.4767 2.00000
131 -3.4188 2.00000
132 -3.3888 2.00000
133 -3.3294 2.00000
134 -3.2059 2.00000
135 -3.1957 2.00000
136 -3.0695 2.00000
137 -3.0285 2.00000
138 -2.9995 2.00000
139 -2.8841 2.00000
140 -2.8012 2.00000
141 -2.7521 2.00000
142 -2.7369 2.00000
143 -2.6774 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 30411.08055-36153.72637 29925.05496 29.74639 101.11328 -8.31168
Hartree 34806.75299-29772.61570 33838.09932 -4.50021 92.08850 8.19188
E(xc) -1328.03832 -1329.63940 -1327.40366 0.25076 -0.09305 -0.27267
Local -69475.33422 61658.60096-67984.65597 -24.74870 -196.58479 -8.10094
n-local 889.20602 907.88762 908.38062 -1.18484 0.47672 4.20712
augment -22.47869 -20.69428 -24.18077 -0.06613 -0.10567 0.92501
Kinetic 4565.66094 4546.54270 4502.30345 -0.56377 3.33761 2.93019
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.5940703 -19.0878269 -17.8454029 -1.0664899 0.2326046 -0.4310808
in kB -6.5465949 -14.5402894 -13.5938640 -0.8124063 0.1771882 -0.3283789
external PRESSURE = -11.5602495 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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-.413E+02 0.111E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.528E+01 0.810E+00 -.468E+01 0.237E-04 0.108E-03 -.343E-05
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.867E+00 0.470E+01 0.214E-04 -.262E-04 -.209E-04
0.395E+02 -.857E+02 -.280E+02 -.445E+02 0.867E+02 0.323E+02 0.494E+01 -.104E+01 -.433E+01 -.190E-03 -.142E-03 0.129E-03
0.955E+01 -.102E+03 0.148E+02 -.950E+01 0.106E+03 -.201E+02 0.120E+00 -.413E+01 0.547E+01 -.346E-04 -.934E-04 0.284E-06
-.416E+02 0.111E+03 -.308E+02 0.469E+02 -.112E+03 0.355E+02 -.530E+01 0.887E+00 -.470E+01 -.113E-04 -.197E-04 0.143E-04
-.412E+02 0.110E+03 0.300E+02 0.465E+02 -.111E+03 -.346E+02 -.528E+01 0.919E+00 0.463E+01 0.179E-06 0.109E-03 0.746E-05
-.250E+02 -.123E+03 0.236E+02 0.297E+02 0.129E+03 -.239E+02 -.472E+01 -.626E+01 0.241E+00 -.161E-04 -.115E-03 0.377E-04
0.379E+02 -.849E+02 0.307E+02 -.431E+02 0.859E+02 -.351E+02 0.520E+01 -.997E+00 0.436E+01 0.690E-04 -.151E-03 0.431E-04
-.414E+02 0.111E+03 -.312E+02 0.467E+02 -.112E+03 0.359E+02 -.529E+01 0.827E+00 -.470E+01 0.138E-04 0.102E-03 -.120E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.885E+00 0.470E+01 0.680E-05 -.263E-04 -.133E-04
0.325E+02 -.849E+02 -.319E+02 -.373E+02 0.859E+02 0.364E+02 0.482E+01 -.945E+00 -.440E+01 -.182E-03 -.157E-03 0.129E-03
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.530E+01 0.859E+00 -.470E+01 -.442E-05 -.243E-04 0.197E-04
-.413E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.858E+00 0.465E+01 -.689E-05 0.109E-03 0.762E-05
-.119E+01 -.574E+02 0.121E+02 0.143E+01 0.510E+02 -.131E+02 -.292E+00 0.657E+01 0.115E+01 -.203E-04 0.138E-03 0.138E-04
0.226E+02 -.594E+03 -.512E+02 -.270E+02 0.607E+03 0.511E+02 0.436E+01 -.136E+02 0.864E-01 -.197E-03 0.188E-03 -.993E-04
-.202E+03 -.824E+03 -.597E+02 0.246E+03 0.839E+03 0.524E+02 -.447E+02 -.152E+02 0.727E+01 0.618E-03 -.138E-03 -.999E-04
0.119E+03 -.863E+03 0.336E+03 -.137E+03 0.881E+03 -.373E+03 0.175E+02 -.178E+02 0.378E+02 -.239E-03 -.346E-03 0.382E-03
0.483E+02 -.806E+03 -.325E+03 -.611E+02 0.821E+03 0.368E+03 0.129E+02 -.151E+02 -.431E+02 -.104E-05 -.432E-03 0.168E-04
0.181E+03 -.766E+03 -.323E+02 -.203E+03 0.777E+03 0.397E+02 0.223E+02 -.111E+02 -.744E+01 -.437E-03 -.280E-03 0.119E-03
0.147E+02 -.824E+03 -.298E+02 -.170E+02 0.869E+03 0.375E+02 0.227E+01 -.453E+02 -.777E+01 -.120E-03 0.464E-03 0.928E-04
-.230E+03 -.690E+03 0.233E+03 0.261E+03 0.693E+03 -.246E+03 -.315E+02 -.294E+01 0.133E+02 0.182E-03 -.572E-03 -.854E-04
-----------------------------------------------------------------------------------------------
-.848E+02 0.708E+02 0.417E+02 0.000E+00 -.568E-12 -.142E-12 0.848E+02 -.708E+02 -.417E+02 -.738E-03 -.111E-01 0.509E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51026 7.80200 0.67608 0.000442 -0.001522 0.000804
6.51549 9.76009 4.81497 -0.001112 -0.001436 -0.002922
0.76255 7.79322 2.08481 0.002035 0.000608 0.006062
0.76392 9.71698 3.44160 -0.001479 -0.004103 0.007496
6.59541 13.75751 4.76455 -0.037645 -0.080102 -0.000738
0.78838 13.61894 3.30122 0.022031 -0.000758 0.003743
6.48973 11.63113 0.72318 0.009173 -0.016720 -0.002833
6.48265 5.82756 4.79281 -0.000314 0.000229 -0.002096
0.76091 11.61756 2.08106 -0.001315 -0.001660 0.012828
0.73308 5.80723 3.39846 0.002591 -0.000699 0.002564
2.67302 16.68054 5.61183 0.170163 -0.244285 0.089443
6.51562 7.80913 6.12416 0.000420 -0.001376 0.001059
6.50831 9.74631 10.17625 0.007495 -0.004218 -0.004921
0.76515 7.84443 7.52961 0.000859 -0.004217 0.003997
0.77180 9.83610 8.81284 -0.005345 0.000731 0.005196
6.53192 13.61612 10.30467 0.028273 -0.007067 0.021313
0.79848 13.75476 8.89506 -0.015497 -0.337214 0.065106
6.52378 11.76445 6.06833 0.002704 -0.001027 -0.007926
6.48276 5.80873 10.21435 0.001526 0.004338 -0.000075
0.77676 11.81395 7.47752 0.002867 0.060523 0.030050
0.73669 5.83984 8.83141 0.004078 0.003804 -0.000693
2.67944 7.80262 0.67766 0.001894 -0.003995 -0.001617
2.68435 9.74264 4.80431 0.000307 0.024445 -0.000287
4.59541 7.80875 2.08472 0.001608 -0.001334 0.006286
4.60398 9.73372 3.44552 0.000517 -0.022802 0.010936
2.67875 13.68943 4.72066 0.080157 0.140529 0.067933
4.65121 13.74410 3.39386 -0.017916 -0.032275 -0.029399
2.71633 11.62534 0.74997 -0.004627 -0.006429 -0.005076
2.64748 5.81756 4.79168 0.002248 0.002580 -0.003948
4.61565 11.69430 2.17315 0.017651 -0.043534 -0.039728
4.56569 5.82154 3.40156 -0.000210 0.002552 -0.000076
2.67497 7.79739 6.12145 0.002544 0.005589 -0.003742
2.69392 9.75006 10.18364 -0.007690 0.001096 0.003138
4.59424 7.82074 7.51570 0.000494 0.003654 0.004649
4.60052 9.80091 8.79926 -0.001421 -0.004692 0.006837
2.71646 13.60506 10.33448 -0.011289 -0.012354 0.014022
4.60742 13.71508 8.87442 -0.013427 0.009834 -0.028450
2.69564 11.73182 6.07430 -0.007466 0.089782 -0.018838
2.65305 5.80903 10.21606 0.000301 0.004090 -0.001611
4.61038 11.77902 7.48417 0.001073 -0.008316 0.002000
4.56712 5.82712 8.82798 0.002951 0.002565 0.001554
4.54826 16.77891 8.05243 -0.246794 0.140442 -0.070817
2.52241 14.97738 5.70052 0.054221 0.152739 -0.104362
0.86758 14.93015 2.25887 0.000141 0.012770 -0.017367
2.56584 4.51023 5.85471 0.004497 0.002796 0.002928
0.64790 4.49642 2.34004 0.004018 -0.002060 -0.003657
2.78586 14.93196 0.50583 0.024641 0.002975 0.002529
0.83758 15.29361 8.47095 -0.020932 0.600168 -0.419457
2.56611 4.50495 0.44488 0.004147 -0.002247 0.003373
0.65157 4.56061 7.73573 0.002655 -0.001680 -0.004980
6.69596 14.96794 5.85699 0.078833 0.032576 0.046708
4.72916 14.97869 2.26648 0.006855 0.014415 0.008742
6.39544 4.52400 5.85987 0.004377 -0.004289 0.002548
4.48321 4.51318 2.33978 0.003731 -0.001202 -0.003596
6.60408 14.94850 0.47175 -0.011864 -0.004341 0.010256
4.56532 15.11672 8.05056 0.040138 0.067809 0.039114
6.39770 4.50458 0.44301 0.003715 -0.001142 0.003519
4.48089 4.54104 7.74060 0.004271 -0.003550 -0.004347
0.10133 15.05431 1.61357 -0.009131 0.003256 -0.005648
7.15523 4.44157 6.51256 0.000322 -0.000505 -0.001444
1.40661 4.40677 1.68854 0.000318 -0.002745 0.000434
2.01889 15.04882 1.16004 -0.000177 -0.001918 -0.000332
0.82352 15.87408 7.64318 0.162236 -0.203561 0.201618
7.15632 4.41193 1.09449 0.000334 -0.002896 -0.002171
1.41447 4.46218 7.08843 -0.000982 -0.001710 0.001948
7.30495 15.74341 5.79965 -0.025394 0.040872 -0.035031
3.94979 15.08776 1.63267 -0.010728 -0.000947 0.025320
3.32437 4.42593 6.50812 0.001071 -0.001660 -0.002222
5.24173 4.42093 1.68826 -0.000118 -0.001203 0.000535
5.84992 15.05341 1.14445 -0.016107 0.023182 0.009096
3.32492 4.41618 1.09652 -0.000375 -0.002047 -0.000019
5.24220 4.45141 7.09023 0.000334 -0.004590 0.000493
3.38640 19.04852 7.01218 -0.054788 0.182316 0.169916
3.43202 17.43457 6.96747 -0.031325 0.003786 -0.067182
6.05887 17.24045 7.81594 -0.164417 -0.028390 -0.004930
2.02775 17.27899 4.25360 0.059106 0.020712 0.138318
4.14173 17.22769 9.53147 0.115750 -0.080397 0.108894
1.05964 16.79362 6.36871 0.147667 -0.102969 -0.015544
3.34254 20.01845 7.17433 0.017414 -0.050132 -0.082825
4.25333 16.66386 4.92802 -0.387309 -0.309452 -0.142398
-----------------------------------------------------------------------------------
total drift: 0.017934 0.021930 0.077385
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9395258718 eV
energy without entropy= -445.8619223469 energy(sigma->0) = -445.91365803
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.930 0.062 1.715
3 0.725 0.925 0.057 1.707
4 0.723 0.934 0.062 1.719
5 0.705 0.920 0.173 1.799
6 0.713 0.923 0.153 1.789
7 0.727 0.939 0.059 1.724
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.707 0.916 0.149 1.771
11 0.596 0.881 0.445 1.922
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.726 0.921 0.056 1.703
15 0.723 0.916 0.059 1.699
16 0.719 0.904 0.153 1.776
17 0.709 0.910 0.191 1.810
18 0.727 0.918 0.055 1.701
19 0.706 0.917 0.149 1.773
20 0.727 0.911 0.054 1.691
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.931 0.062 1.715
24 0.725 0.924 0.057 1.705
25 0.723 0.934 0.063 1.720
26 0.706 0.923 0.179 1.808
27 0.714 0.902 0.152 1.768
28 0.727 0.938 0.059 1.724
29 0.707 0.914 0.148 1.769
30 0.729 0.927 0.057 1.713
31 0.707 0.914 0.148 1.769
32 0.725 0.928 0.057 1.710
33 0.723 0.929 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.718 0.906 0.154 1.779
37 0.707 0.903 0.175 1.785
38 0.727 0.921 0.056 1.703
39 0.706 0.917 0.149 1.773
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.628 0.949 0.480 2.056
43 1.244 2.947 0.006 4.196
44 1.247 2.939 0.009 4.195
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.194
48 1.240 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 1.243 2.948 0.009 4.200
52 1.246 2.940 0.009 4.195
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.192
56 1.238 2.966 0.005 4.209
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.137 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 0.141
63 0.130 0.006 0.000 0.136
64 0.139 0.006 0.000 0.145
65 0.138 0.006 0.000 0.145
66 0.141 0.006 0.000 0.147
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.130 0.007 0.000 0.138
74 1.010 2.074 0.006 3.090
75 1.475 3.747 0.006 5.227
76 1.474 3.749 0.005 5.228
77 1.474 3.748 0.006 5.228
78 1.471 3.738 0.003 5.212
79 1.471 3.740 0.006 5.218
80 1.477 3.719 0.004 5.199
--------------------------------------------------
tot 61.80 110.31 5.03 177.14
total amount of memory used by VASP MPI-rank0 810222. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9207. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 820.708
User time (sec): 818.716
System time (sec): 1.992
Elapsed time (sec): 820.751
Maximum memory used (kb): 1578020.
Average memory used (kb): N/A
Minor page faults: 175238
Major page faults: 0
Voluntary context switches: 8737