iterations/neb0_image05_iter63_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 22:17:10
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.37 3 2.37 24 2.38 19 2.39
2 0.849 0.385 0.444- 25 2.35 4 2.35 12 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.37 22 2.37 10 2.38
4 0.099 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.855 0.540 0.437- 51 1.67 27 2.35 6 2.35 18 2.38
6 0.101 0.537 0.307- 44 1.69 26 2.35 9 2.35 5 2.35
7 0.850 0.459 0.063- 13 2.34 30 2.35 9 2.35 16 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.098 0.459 0.191- 4 2.34 6 2.35 28 2.35 7 2.35
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.331 0.656 0.516- 76 1.58 78 1.60 43 1.62 74 1.76
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 15 2.35 35 2.35 1 2.37
14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.36 20 2.37
16 0.852 0.539 0.947- 55 1.69 17 2.34 37 2.35 7 2.37
17 0.106 0.541 0.827- 48 1.67 36 2.34 16 2.34 20 2.41
18 0.850 0.463 0.564- 20 2.37 40 2.37 2 2.37 5 2.38
19 0.845 0.229 0.942- 57 1.69 41 2.36 21 2.36 1 2.39
20 0.099 0.465 0.693- 38 2.36 18 2.37 15 2.37 17 2.41
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.307 0.063- 33 2.36 3 2.37 24 2.38 39 2.38
23 0.349 0.385 0.443- 4 2.35 25 2.35 32 2.35 38 2.36
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.39
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.353 0.537 0.431- 43 1.68 6 2.35 27 2.36 38 2.38
27 0.607 0.538 0.309- 52 1.69 5 2.35 26 2.36 30 2.36
28 0.351 0.458 0.068- 33 2.34 36 2.35 30 2.35 9 2.35
29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.603 0.459 0.192- 25 2.34 28 2.35 7 2.35 27 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 15 2.35 35 2.35 22 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.37
36 0.354 0.536 0.953- 47 1.69 17 2.34 37 2.34 28 2.35
37 0.599 0.539 0.824- 56 1.68 36 2.34 16 2.35 40 2.38
38 0.348 0.463 0.565- 23 2.36 20 2.36 40 2.37 26 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 38 2.37 18 2.37 35 2.37 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.607 0.659 0.736- 77 1.59 75 1.60 56 1.62 74 1.76
43 0.346 0.592 0.515- 11 1.62 26 1.68
44 0.110 0.590 0.213- 59 1.01 6 1.69
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.69
48 0.134 0.599 0.757- 63 0.98 17 1.67
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.715- 65 1.01 21 1.69
51 0.851 0.593 0.528- 66 0.98 5 1.67
52 0.613 0.591 0.214- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.860 0.591 0.044- 70 1.01 16 1.69
56 0.591 0.595 0.741- 42 1.62 37 1.68
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.031 0.620 0.733- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.937 0.621 0.515- 51 0.98
67 0.513 0.593 0.153- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.761 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.655- 58 1.01
73 0.414 0.757 0.669- 79 0.96
74 0.487 0.686 0.613- 80 1.46 42 1.76 11 1.76
75 0.804 0.677 0.717- 42 1.60
76 0.348 0.680 0.383- 11 1.58
77 0.537 0.686 0.859- 42 1.59
78 0.139 0.671 0.561- 11 1.60
79 0.409 0.794 0.686- 73 0.96
80 0.617 0.711 0.534- 74 1.46
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)
0.848830120 0.307581070 0.063459330
0.849316600 0.385195850 0.444324930
0.098778450 0.307383760 0.192745730
0.098513750 0.383643100 0.318083530
0.854947820 0.539938850 0.436701640
0.101172510 0.536783260 0.307341920
0.850130920 0.459458530 0.062958690
0.845177340 0.229639650 0.441997430
0.098044810 0.458534710 0.191064060
0.095059870 0.228928320 0.314214680
0.331174020 0.655798980 0.516014610
0.849293100 0.307908320 0.565127000
0.849627250 0.384090430 0.938260100
0.099420450 0.308804460 0.693553080
0.099531410 0.386861960 0.812614620
0.852108640 0.538573430 0.946755810
0.105956170 0.541260440 0.826608900
0.850323830 0.463490010 0.564020600
0.845136530 0.228908320 0.942435690
0.098949340 0.465379810 0.693257450
0.095379120 0.229915990 0.814990590
0.348774720 0.307430140 0.063465400
0.348896540 0.385187520 0.443468660
0.598795200 0.307658080 0.192980130
0.599794810 0.384001860 0.318423930
0.352899840 0.536864680 0.430657090
0.607327470 0.537598080 0.308664190
0.351252850 0.457942340 0.068277830
0.345032230 0.229633800 0.441865390
0.603139300 0.458898950 0.191705680
0.595076090 0.229090110 0.314335690
0.348706300 0.307967330 0.564409460
0.349160690 0.383912270 0.938776930
0.598640790 0.308338010 0.692897060
0.599247510 0.386140780 0.812978460
0.353624490 0.536283870 0.952655910
0.599286950 0.539184500 0.824108270
0.348387660 0.462609920 0.565088590
0.345166090 0.228847860 0.942588890
0.599618070 0.464195230 0.691798820
0.595015890 0.229668250 0.814909680
0.606716280 0.658805200 0.736233240
0.345817910 0.592173030 0.515494510
0.110435230 0.590017530 0.213310060
0.334502390 0.178179160 0.540818480
0.084233250 0.177108830 0.216210790
0.363983000 0.589202190 0.047117310
0.133911610 0.599331240 0.756820990
0.334379730 0.177153350 0.040880940
0.084637210 0.178891700 0.714775810
0.850608600 0.593098060 0.528352010
0.612776500 0.590578030 0.214089440
0.834404340 0.178227020 0.541088590
0.584479120 0.177313880 0.216202500
0.860129500 0.590681110 0.043816990
0.590805950 0.595204600 0.741435770
0.834346290 0.177193360 0.040721250
0.584499010 0.178572480 0.714934440
0.011903490 0.593278790 0.151792140
0.933353470 0.175140380 0.601537600
0.182949200 0.173738090 0.155785430
0.263139160 0.593726230 0.106174360
0.030742380 0.619806330 0.732603130
0.933077140 0.173835000 0.101160320
0.183713610 0.175497980 0.654494410
0.937088870 0.621196340 0.515026930
0.512950860 0.593393600 0.152947450
0.433466570 0.174921980 0.601168740
0.683192690 0.173997100 0.155752230
0.761253700 0.593920750 0.105283080
0.433088690 0.173868990 0.101343660
0.683552460 0.175314940 0.654583110
0.414288220 0.756769720 0.668708810
0.487265170 0.685640460 0.612655510
0.804346600 0.676798150 0.717043890
0.348417110 0.680432860 0.382837210
0.537427400 0.685858960 0.859100110
0.138924420 0.671307380 0.561464700
0.409404090 0.793932000 0.685922120
0.617115770 0.710794700 0.533976790
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)
0.84883012 0.30758107 0.06345933
0.84931660 0.38519585 0.44432493
0.09877845 0.30738376 0.19274573
0.09851375 0.38364310 0.31808353
0.85494782 0.53993885 0.43670164
0.10117251 0.53678326 0.30734192
0.85013092 0.45945853 0.06295869
0.84517734 0.22963965 0.44199743
0.09804481 0.45853471 0.19106406
0.09505987 0.22892832 0.31421468
0.33117402 0.65579898 0.51601461
0.84929310 0.30790832 0.56512700
0.84962725 0.38409043 0.93826010
0.09942045 0.30880446 0.69355308
0.09953141 0.38686196 0.81261462
0.85210864 0.53857343 0.94675581
0.10595617 0.54126044 0.82660890
0.85032383 0.46349001 0.56402060
0.84513653 0.22890832 0.94243569
0.09894934 0.46537981 0.69325745
0.09537912 0.22991599 0.81499059
0.34877472 0.30743014 0.06346540
0.34889654 0.38518752 0.44346866
0.59879520 0.30765808 0.19298013
0.59979481 0.38400186 0.31842393
0.35289984 0.53686468 0.43065709
0.60732747 0.53759808 0.30866419
0.35125285 0.45794234 0.06827783
0.34503223 0.22963380 0.44186539
0.60313930 0.45889895 0.19170568
0.59507609 0.22909011 0.31433569
0.34870630 0.30796733 0.56440946
0.34916069 0.38391227 0.93877693
0.59864079 0.30833801 0.69289706
0.59924751 0.38614078 0.81297846
0.35362449 0.53628387 0.95265591
0.59928695 0.53918450 0.82410827
0.34838766 0.46260992 0.56508859
0.34516609 0.22884786 0.94258889
0.59961807 0.46419523 0.69179882
0.59501589 0.22966825 0.81490968
0.60671628 0.65880520 0.73623324
0.34581791 0.59217303 0.51549451
0.11043523 0.59001753 0.21331006
0.33450239 0.17817916 0.54081848
0.08423325 0.17710883 0.21621079
0.36398300 0.58920219 0.04711731
0.13391161 0.59933124 0.75682099
0.33437973 0.17715335 0.04088094
0.08463721 0.17889170 0.71477581
0.85060860 0.59309806 0.52835201
0.61277650 0.59057803 0.21408944
0.83440434 0.17822702 0.54108859
0.58447912 0.17731388 0.21620250
0.86012950 0.59068111 0.04381699
0.59080595 0.59520460 0.74143577
0.83434629 0.17719336 0.04072125
0.58449901 0.17857248 0.71493444
0.01190349 0.59327879 0.15179214
0.93335347 0.17514038 0.60153760
0.18294920 0.17373809 0.15578543
0.26313916 0.59372623 0.10617436
0.03074238 0.61980633 0.73260313
0.93307714 0.17383500 0.10116032
0.18371361 0.17549798 0.65449441
0.93708887 0.62119634 0.51502693
0.51295086 0.59339360 0.15294745
0.43346657 0.17492198 0.60116874
0.68319269 0.17399710 0.15575223
0.76125370 0.59392075 0.10528308
0.43308869 0.17386899 0.10134366
0.68355246 0.17531494 0.65458311
0.41428822 0.75676972 0.66870881
0.48726517 0.68564046 0.61265551
0.80434660 0.67679815 0.71704389
0.34841711 0.68043286 0.38283721
0.53742740 0.68585896 0.85910011
0.13892442 0.67130738 0.56146470
0.40940409 0.79393200 0.68592212
0.61711577 0.71079470 0.53397679
position of ions in cartesian coordinates (Angst):
6.50467009 7.78985970 0.68772526
6.50839804 9.75554714 4.81526479
0.75694914 7.78486258 2.08883559
0.75492072 9.71622188 3.44715392
6.55155064 13.67459930 4.73264922
0.77529506 13.59468020 3.33074430
6.51463825 11.63633862 0.68229969
6.47667847 5.81589970 4.79004107
0.75132718 11.61294177 2.07061089
0.72845329 5.79788442 3.40522618
2.53781963 16.60889613 5.59218449
6.50821795 7.79814769 6.12442823
6.51077858 9.72755105 10.16816865
0.76186885 7.82084351 7.51621505
0.76271915 9.79774337 8.80651592
6.52979372 13.64001840 10.26023887
0.81195273 13.70807016 8.95817557
6.51611654 11.73844069 6.11243789
6.47636574 5.79737789 10.21342061
0.75825869 11.78630214 7.51301123
0.73089973 5.82289835 8.83226492
2.67269556 7.78603721 0.68779104
2.67362908 9.75533617 4.80598517
4.58862750 7.79181007 2.09137584
4.59628761 9.72530791 3.45084292
2.70430676 13.59674226 4.66714286
4.65401114 13.61531649 3.34507408
2.69168571 11.59793929 0.73994460
2.64401648 5.81575155 4.78861012
4.62191677 11.62216659 2.07756430
4.56012759 5.80198194 3.40653760
2.67217125 7.79964219 6.11665206
2.67565328 9.72303893 10.17376967
4.58744424 7.80903011 7.50910559
4.59209359 9.77947862 8.81045895
2.70985983 13.58203255 10.32417979
4.59239583 13.65549448 8.93107559
2.66972948 11.71615136 6.12401197
2.64504226 5.79584667 10.21508087
4.59493323 11.75630123 7.49720368
4.55966627 5.81662403 8.83138808
4.64932753 16.68503226 7.97875104
2.65003723 14.99749259 5.58654803
0.84627621 14.94290197 2.31169658
2.56332526 4.51260104 5.86099048
0.64548782 4.48549365 2.34313255
2.78923813 14.92225250 0.51062254
1.02617806 15.17878285 8.20186584
2.56238531 4.48662117 0.44303738
0.64858340 4.53064697 7.74621129
6.51829876 15.02092009 5.72588810
4.69576760 14.95709730 2.32014292
6.39412390 4.51381315 5.86391773
4.47892194 4.49068679 2.34304271
6.59125837 14.95970793 0.47485611
4.52740508 15.07427074 8.03513221
6.39367905 4.48763447 0.44130677
4.47907436 4.52256234 7.74793041
0.09121763 15.02549729 1.64501089
7.15238098 4.43564029 6.51901937
1.40195801 4.40012561 1.68828721
2.01646170 15.03682925 1.15063914
0.23558193 15.69733907 7.93941060
7.15026343 4.40257998 1.09630069
1.40781576 4.44469694 7.09292609
7.18100572 15.73254275 5.58148075
3.93079374 15.02840499 1.65753128
3.32169767 4.43010905 6.51502194
5.23537390 4.40668535 1.68792741
5.83356323 15.04175570 1.14098011
3.31880194 4.40344081 1.09828759
5.23813086 4.44006123 7.09388735
3.17473206 19.16610128 7.24697124
3.73396172 17.36466742 6.63950705
6.16378843 17.14072531 7.77079107
2.66995516 17.23277870 4.14890638
4.11835991 17.37020119 9.31029126
1.06459172 17.00166497 6.08473893
3.13730448 20.10728062 7.43351635
4.72901986 18.00172873 5.78684531
--------------------------------------------------------------------------------------------------------
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 810193. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9178. 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 2337
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2092090E+04 (-0.1161346E+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 = 23154.41084716
-Hartree energ DENC = -37330.55272010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29783023
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01550222
eigenvalues EBANDS = -542.13791663
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2092.08989132 eV
energy without entropy = 2092.10539354 energy(sigma->0) = 2092.09505873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2233032E+04 (-0.2143494E+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 = 23154.41084716
-Hartree energ DENC = -37330.55272010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29783023
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00500423
eigenvalues EBANDS = -2775.19045218
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.94213778 eV
energy without entropy = -140.94714201 energy(sigma->0) = -140.94380585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3214899E+03 (-0.3182860E+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 = 23154.41084716
-Hartree energ DENC = -37330.55272010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29783023
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00316350
eigenvalues EBANDS = -3096.67847668
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.43200301 eV
energy without entropy = -462.43516650 energy(sigma->0) = -462.43305750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1248210E+02 (-0.1241494E+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 = 23154.41084716
-Hartree energ DENC = -37330.55272010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29783023
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00344757
eigenvalues EBANDS = -3109.16085708
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.91409934 eV
energy without entropy = -474.91754690 energy(sigma->0) = -474.91524853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4837416E+00 (-0.4832402E+00)
number of electron 326.0000060 magnetization
augmentation part 11.8233637 magnetization
Broyden mixing:
rms(total) = 0.42176E+01 rms(broyden)= 0.42135E+01
rms(prec ) = 0.43716E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23154.41084716
-Hartree energ DENC = -37330.55272010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29783023
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00345989
eigenvalues EBANDS = -3109.64461096
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.39784090 eV
energy without entropy = -475.40130079 energy(sigma->0) = -475.39899420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2926212E+02 (-0.1262998E+02)
number of electron 326.0000048 magnetization
augmentation part 9.4863419 magnetization
Broyden mixing:
rms(total) = 0.24895E+01 rms(broyden)= 0.24886E+01
rms(prec ) = 0.25161E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0686
1.0686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23154.41084716
-Hartree energ DENC = -37724.84498760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.17656241
PAW double counting = 19915.20404097 -19245.75642215
entropy T*S EENTRO = 0.00388791
eigenvalues EBANDS = -2705.21151992
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.13571701 eV
energy without entropy = -446.13960493 energy(sigma->0) = -446.13701299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1285678E+00 (-0.1552170E+01)
number of electron 326.0000046 magnetization
augmentation part 8.9308428 magnetization
Broyden mixing:
rms(total) = 0.10516E+01 rms(broyden)= 0.10514E+01
rms(prec ) = 0.10766E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1964
1.1964 1.1964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23154.41084716
-Hartree energ DENC = -37793.41199367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.00717601
PAW double counting = 28292.10681270 -27622.72522773
entropy T*S EENTRO = 0.00331685
eigenvalues EBANDS = -2642.53709032
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.26428479 eV
energy without entropy = -446.26760164 energy(sigma->0) = -446.26539041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.4994731E+00 (-0.1820671E+00)
number of electron 326.0000047 magnetization
augmentation part 9.1527881 magnetization
Broyden mixing:
rms(total) = 0.44873E+00 rms(broyden)= 0.44868E+00
rms(prec ) = 0.46206E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
1.0380 1.0380 2.3416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23154.41084716
-Hartree energ DENC = -37809.57332099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.98084099
PAW double counting = 31669.48029529 -30999.86805740
entropy T*S EENTRO = 0.00317570
eigenvalues EBANDS = -2628.08046667
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76481171 eV
energy without entropy = -445.76798741 energy(sigma->0) = -445.76587028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.4654346E-01 (-0.5147575E-01)
number of electron 326.0000047 magnetization
augmentation part 9.2099011 magnetization
Broyden mixing:
rms(total) = 0.85030E-01 rms(broyden)= 0.85001E-01
rms(prec ) = 0.90210E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4423
2.5046 1.0967 1.0967 1.0712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23154.41084716
-Hartree energ DENC = -37857.58836950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13139641
PAW double counting = 34732.87528304 -34063.47729618
entropy T*S EENTRO = 0.00319865
eigenvalues EBANDS = -2583.95520204
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71826826 eV
energy without entropy = -445.72146690 energy(sigma->0) = -445.71933447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.9240526E-02 (-0.1326589E-01)
number of electron 326.0000047 magnetization
augmentation part 9.1666997 magnetization
Broyden mixing:
rms(total) = 0.50906E-01 rms(broyden)= 0.50861E-01
rms(prec ) = 0.54365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4621
2.3840 1.7655 0.9986 1.0811 1.0811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23154.41084716
-Hartree energ DENC = -37869.16495019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90362454
PAW double counting = 35118.28896020 -34448.84392867
entropy T*S EENTRO = 0.00319102
eigenvalues EBANDS = -2573.20712704
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72750878 eV
energy without entropy = -445.73069980 energy(sigma->0) = -445.72857245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.3768083E-02 (-0.2032650E-02)
number of electron 326.0000047 magnetization
augmentation part 9.1814468 magnetization
Broyden mixing:
rms(total) = 0.18110E-01 rms(broyden)= 0.18096E-01
rms(prec ) = 0.21566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4653
2.5570 1.9873 1.1547 0.9870 1.0531 1.0531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23154.41084716
-Hartree energ DENC = -37868.23978180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75927230
PAW double counting = 34953.88146760 -34284.31838851
entropy T*S EENTRO = 0.00317716
eigenvalues EBANDS = -2574.10974499
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73127687 eV
energy without entropy = -445.73445403 energy(sigma->0) = -445.73233592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2471648E-02 (-0.6203741E-03)
number of electron 326.0000047 magnetization
augmentation part 9.1839855 magnetization
Broyden mixing:
rms(total) = 0.10964E-01 rms(broyden)= 0.10959E-01
rms(prec ) = 0.13851E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4946
2.7585 2.4418 0.9452 1.1046 1.1046 1.0536 1.0536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23154.41084716
-Hartree energ DENC = -37871.52191195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94495143
PAW double counting = 34959.72808502 -34290.16437205
entropy T*S EENTRO = 0.00317575
eigenvalues EBANDS = -2571.01639809
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73374851 eV
energy without entropy = -445.73692427 energy(sigma->0) = -445.73480710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2140809E-02 (-0.2768975E-03)
number of electron 326.0000047 magnetization
augmentation part 9.1782450 magnetization
Broyden mixing:
rms(total) = 0.62639E-02 rms(broyden)= 0.62578E-02
rms(prec ) = 0.84687E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4223
2.6784 2.2696 1.1182 1.0247 1.1238 1.1238 1.0198 1.0198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23154.41084716
-Hartree energ DENC = -37873.59741067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03644684
PAW double counting = 34940.86506239 -34271.29447892
entropy T*S EENTRO = 0.00317187
eigenvalues EBANDS = -2569.04140220
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73588932 eV
energy without entropy = -445.73906119 energy(sigma->0) = -445.73694661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.9233756E-03 (-0.5190037E-04)
number of electron 326.0000047 magnetization
augmentation part 9.1808898 magnetization
Broyden mixing:
rms(total) = 0.44376E-02 rms(broyden)= 0.44356E-02
rms(prec ) = 0.67041E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4257
2.8467 2.2754 1.6403 1.0066 1.0066 1.1100 1.1100 0.9690 0.8664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23154.41084716
-Hartree energ DENC = -37873.56720235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03095786
PAW double counting = 34934.86384979 -34265.29608351
entropy T*S EENTRO = 0.00317198
eigenvalues EBANDS = -2569.06422783
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73681270 eV
energy without entropy = -445.73998468 energy(sigma->0) = -445.73787002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2102760E-02 (-0.4380262E-04)
number of electron 326.0000047 magnetization
augmentation part 9.1798571 magnetization
Broyden mixing:
rms(total) = 0.30620E-02 rms(broyden)= 0.30605E-02
rms(prec ) = 0.45530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5008
3.3494 2.3606 2.2995 1.0282 1.0282 1.0803 1.0803 1.1206 0.9030 0.7579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23154.41084716
-Hartree energ DENC = -37874.48346096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07036903
PAW double counting = 34925.18964872 -34255.63342501
entropy T*S EENTRO = 0.00317138
eigenvalues EBANDS = -2568.17793998
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73891546 eV
energy without entropy = -445.74208683 energy(sigma->0) = -445.73997258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1921704E-02 (-0.3170283E-04)
number of electron 326.0000047 magnetization
augmentation part 9.1808758 magnetization
Broyden mixing:
rms(total) = 0.24860E-02 rms(broyden)= 0.24847E-02
rms(prec ) = 0.31935E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5225
3.7935 2.5277 2.3895 0.9916 0.9916 1.0326 1.0326 1.1053 1.0163 1.0163
0.8507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23154.41084716
-Hartree energ DENC = -37874.73919674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07283913
PAW double counting = 34916.51886598 -34246.96403814
entropy T*S EENTRO = 0.00317056
eigenvalues EBANDS = -2567.92519931
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74083716 eV
energy without entropy = -445.74400772 energy(sigma->0) = -445.74189401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1026171E-02 (-0.2132103E-04)
number of electron 326.0000047 magnetization
augmentation part 9.1826989 magnetization
Broyden mixing:
rms(total) = 0.19631E-02 rms(broyden)= 0.19618E-02
rms(prec ) = 0.23430E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5418
4.2121 2.6045 2.2941 1.2141 1.2141 1.0606 1.0606 1.0947 0.9683 0.9683
0.9053 0.9053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23154.41084716
-Hartree energ DENC = -37874.62419051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06558303
PAW double counting = 34918.92764776 -34249.36945498
entropy T*S EENTRO = 0.00317054
eigenvalues EBANDS = -2568.03734054
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74186333 eV
energy without entropy = -445.74503387 energy(sigma->0) = -445.74292018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.5021945E-03 (-0.8300269E-05)
number of electron 326.0000047 magnetization
augmentation part 9.1823155 magnetization
Broyden mixing:
rms(total) = 0.14892E-02 rms(broyden)= 0.14881E-02
rms(prec ) = 0.17362E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6416
5.1866 2.7925 2.3723 1.9092 1.0115 1.0115 0.9981 0.9981 1.0727 1.0727
1.0787 0.9187 0.9187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23154.41084716
-Hartree energ DENC = -37874.56939394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06658179
PAW double counting = 34926.52179844 -34256.96259531
entropy T*S EENTRO = 0.00317043
eigenvalues EBANDS = -2568.09464830
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74236553 eV
energy without entropy = -445.74553595 energy(sigma->0) = -445.74342234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.3360461E-03 (-0.4164126E-05)
number of electron 326.0000047 magnetization
augmentation part 9.1822365 magnetization
Broyden mixing:
rms(total) = 0.88241E-03 rms(broyden)= 0.88197E-03
rms(prec ) = 0.10244E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6923
6.0178 2.9941 2.3480 2.3480 1.0888 1.0888 1.0235 1.0235 0.9494 0.9494
1.0203 1.0203 0.9101 0.9101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23154.41084716
-Hartree energ DENC = -37874.42698012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06395358
PAW double counting = 34931.59267751 -34262.03352654
entropy T*S EENTRO = 0.00317068
eigenvalues EBANDS = -2568.23471805
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74270157 eV
energy without entropy = -445.74587226 energy(sigma->0) = -445.74375847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.1106807E-03 (-0.3692656E-05)
number of electron 326.0000047 magnetization
augmentation part 9.1818427 magnetization
Broyden mixing:
rms(total) = 0.80361E-03 rms(broyden)= 0.80275E-03
rms(prec ) = 0.88156E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6442
6.1662 3.0260 2.3600 2.3600 0.9916 0.9916 0.9867 0.9867 1.0068 1.0068
1.0585 1.0585 0.9265 0.9265 0.8113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23154.41084716
-Hartree energ DENC = -37874.33134654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06353487
PAW double counting = 34933.05694309 -34263.49842940
entropy T*S EENTRO = 0.00317080
eigenvalues EBANDS = -2568.32940643
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74281225 eV
energy without entropy = -445.74598305 energy(sigma->0) = -445.74386918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.3183671E-04 (-0.7377746E-06)
number of electron 326.0000047 magnetization
augmentation part 9.1817913 magnetization
Broyden mixing:
rms(total) = 0.50153E-03 rms(broyden)= 0.50138E-03
rms(prec ) = 0.57022E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6918
6.7723 3.0355 2.3878 2.3878 1.0481 1.0481 1.3116 1.3116 0.9768 0.9768
1.0141 1.0141 1.0190 0.8719 0.9469 0.9469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23154.41084716
-Hartree energ DENC = -37874.27448560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06269039
PAW double counting = 34932.71708473 -34263.15785845
entropy T*S EENTRO = 0.00317078
eigenvalues EBANDS = -2568.38616731
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74284409 eV
energy without entropy = -445.74601487 energy(sigma->0) = -445.74390102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.4500237E-04 (-0.8301526E-06)
number of electron 326.0000047 magnetization
augmentation part 9.1818211 magnetization
Broyden mixing:
rms(total) = 0.35552E-03 rms(broyden)= 0.35527E-03
rms(prec ) = 0.40650E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6937
7.1073 3.0478 2.4508 2.4508 1.7931 0.9903 0.9903 1.0268 1.0268 1.0635
1.0635 1.1210 1.1210 0.8547 0.8547 0.9151 0.9151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23154.41084716
-Hartree energ DENC = -37874.19784604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06231852
PAW double counting = 34931.20785917 -34261.64819875
entropy T*S EENTRO = 0.00317077
eigenvalues EBANDS = -2568.46291413
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74288909 eV
energy without entropy = -445.74605987 energy(sigma->0) = -445.74394602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.2928167E-04 (-0.2623246E-06)
number of electron 326.0000047 magnetization
augmentation part 9.1817657 magnetization
Broyden mixing:
rms(total) = 0.35935E-03 rms(broyden)= 0.35928E-03
rms(prec ) = 0.39288E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7192
7.4172 3.3781 2.6442 2.2074 2.2074 1.0409 1.0409 1.1277 1.1277 1.0598
1.0598 0.9413 0.9413 1.1279 0.9462 0.9462 0.8659 0.8659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23154.41084716
-Hartree energ DENC = -37874.13597858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06253191
PAW double counting = 34930.39631631 -34260.83695409
entropy T*S EENTRO = 0.00317075
eigenvalues EBANDS = -2568.52472605
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74291837 eV
energy without entropy = -445.74608912 energy(sigma->0) = -445.74397529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.1641960E-04 (-0.2036393E-06)
number of electron 326.0000047 magnetization
augmentation part 9.1817456 magnetization
Broyden mixing:
rms(total) = 0.15343E-03 rms(broyden)= 0.15335E-03
rms(prec ) = 0.17670E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7323
7.6671 3.6583 2.8031 2.2590 2.2590 1.0753 1.0753 1.1153 1.1153 0.9533
0.9533 1.2527 1.0391 1.0391 0.9416 0.9416 0.9564 0.9564 0.8527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23154.41084716
-Hartree energ DENC = -37874.07992727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06212827
PAW double counting = 34929.93542230 -34260.37641594
entropy T*S EENTRO = 0.00317073
eigenvalues EBANDS = -2568.58003425
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74293479 eV
energy without entropy = -445.74610552 energy(sigma->0) = -445.74399170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.1012856E-04 (-0.2634001E-06)
number of electron 326.0000047 magnetization
augmentation part 9.1817764 magnetization
Broyden mixing:
rms(total) = 0.18450E-03 rms(broyden)= 0.18430E-03
rms(prec ) = 0.19725E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7290
7.7299 4.0109 2.8500 2.3534 2.3534 1.0937 1.0937 1.1997 1.1997 1.1700
1.1700 0.9757 0.9757 1.0168 1.0168 0.9029 0.9029 0.9072 0.9072 0.7495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23154.41084716
-Hartree energ DENC = -37874.03780625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06156751
PAW double counting = 34929.53788435 -34259.97878289
entropy T*S EENTRO = 0.00317072
eigenvalues EBANDS = -2568.62169973
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74294492 eV
energy without entropy = -445.74611564 energy(sigma->0) = -445.74400183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4078098E-05 (-0.5199242E-07)
number of electron 326.0000047 magnetization
augmentation part 9.1817764 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23154.41084716
-Hartree energ DENC = -37874.02094810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06157455
PAW double counting = 34929.55395566 -34259.99476029
entropy T*S EENTRO = 0.00317072
eigenvalues EBANDS = -2568.63866290
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74294900 eV
energy without entropy = -445.74611972 energy(sigma->0) = -445.74400591
--------------------------------------------------------------------------------------------------------
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 -89.2606 2 -89.3007 3 -89.2554 4 -89.2868 5 -89.5825
6 -89.5400 7 -89.1821 8 -89.6164 9 -89.1744 10 -89.6102
11 -91.4469 12 -89.2228 13 -89.2686 14 -89.2371 15 -89.3120
16 -89.5764 17 -89.5495 18 -89.2982 19 -89.6137 20 -89.3026
21 -89.6201 22 -89.2530 23 -89.3253 24 -89.2567 25 -89.2798
26 -89.7429 27 -89.5265 28 -89.1462 29 -89.6163 30 -89.1643
31 -89.6100 32 -89.2328 33 -89.2749 34 -89.2379 35 -89.3215
36 -89.5032 37 -89.8104 38 -89.3274 39 -89.6047 40 -89.3572
41 -89.6205 42 -91.3676 43 -76.8737 44 -76.4881 45 -76.4307
46 -76.4347 47 -76.4411 48 -76.3610 49 -76.4326 50 -76.4335
51 -76.4405 52 -76.4200 53 -76.4262 54 -76.4343 55 -76.4867
56 -76.9012 57 -76.4399 58 -76.4298 59 -39.7151 60 -39.7468
61 -39.7757 62 -39.6792 63 -40.3184 64 -39.7777 65 -39.7465
66 -40.4324 67 -39.5811 68 -39.7547 69 -39.7757 70 -39.6725
71 -39.7741 72 -39.7435 73 -39.6854 74 -71.0367 75 -81.6000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.124 26.685 0.002 0.001 0.000 0.003 0.001 0.000
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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 29350.48441-34727.61796 28531.47872 62.01774 -18.46292 -74.85215
Hartree 33749.22600-28463.40302 32588.12634 3.39187 24.39617 -2.85875
E(xc) -1328.78496 -1329.97046 -1327.75503 0.25572 -0.09581 -0.25344
Local -67355.22647 58927.69162-65355.51678 -58.06931 -17.22664 57.20871
n-local 904.15742 906.54687 905.10651 1.59189 -2.87500 -0.57603
augment -25.41108 -20.33470 -22.22216 -1.10226 1.04890 2.94972
Kinetic 4560.83157 4542.90932 4517.09953 -8.33250 12.51235 17.82831
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.1664640 -19.6216693 -19.1262055 -0.2468567 -0.7029394 -0.5536333
in kB -0.1268051 -14.9469478 -14.5695246 -0.1880449 -0.5354691 -0.4217341
external PRESSURE = -9.8810925 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
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50467 7.78986 0.68773 -0.005966 0.016410 0.035025
6.50840 9.75555 4.81526 -0.001182 -0.022415 -0.029201
0.75695 7.78486 2.08884 -0.002179 0.004973 -0.028641
0.75492 9.71622 3.44715 -0.018337 -0.008743 0.013727
6.55155 13.67460 4.73265 -0.029620 -0.090794 -0.087310
0.77530 13.59468 3.33074 0.034761 -0.037359 0.031593
6.51464 11.63634 0.68230 0.002561 -0.057250 0.036521
6.47668 5.81590 4.79004 0.003568 -0.001096 0.002536
0.75133 11.61294 2.07061 0.019539 -0.032084 -0.055036
0.72845 5.79788 3.40523 -0.001490 0.004375 -0.006211
2.53782 16.60890 5.59218 0.063545 -0.483650 0.073637
6.50822 7.79815 6.12443 -0.000896 -0.006078 0.027153
6.51078 9.72755 10.16817 -0.011285 -0.033187 -0.044968
0.76187 7.82084 7.51622 -0.015376 -0.043573 -0.055010
0.76272 9.79774 8.80652 -0.002168 -0.057530 0.080052
6.52979 13.64002 10.26024 0.006380 -0.069334 0.082351
0.81195 13.70807 8.95818 0.033832 -0.110035 -0.048556
6.51612 11.73844 6.11244 -0.007425 0.021519 0.049770
6.47637 5.79738 10.21342 0.005993 0.018104 0.001599
0.75826 11.78630 7.51301 -0.013380 0.027357 -0.002161
0.73090 5.82290 8.83226 0.002758 -0.001125 0.006942
2.67270 7.78604 0.68779 0.011959 0.006833 0.039354
2.67363 9.75534 4.80599 0.013523 -0.023405 -0.081013
4.58863 7.79181 2.09138 0.005407 0.002346 -0.032122
4.59629 9.72531 3.45084 0.025758 -0.040955 0.015798
2.70431 13.59674 4.66714 -0.013028 -0.090138 -0.097876
4.65401 13.61532 3.34507 -0.079202 -0.007051 0.052400
2.69169 11.59794 0.73994 -0.000819 0.010278 -0.000635
2.64402 5.81575 4.78861 0.002283 -0.015417 -0.005989
4.62192 11.62217 2.07756 -0.019921 0.014211 0.016793
4.56013 5.80198 3.40654 0.007887 0.017481 -0.013454
2.67217 7.79964 6.11665 0.004047 -0.029355 0.046301
2.67565 9.72304 10.17377 0.011723 -0.003392 -0.022692
4.58744 7.80903 7.50911 0.011447 -0.008926 -0.036270
4.59209 9.77948 8.81046 0.003109 -0.043506 0.062114
2.70986 13.58203 10.32418 -0.068817 -0.016766 -0.002350
4.59240 13.65549 8.93108 0.005937 -0.025662 0.054973
2.66973 11.71615 6.12401 0.011999 0.133961 0.022366
2.64504 5.79585 10.21508 0.008799 0.002424 0.006085
4.59493 11.75630 7.49720 0.016309 -0.035994 -0.071639
4.55967 5.81662 8.83139 0.007654 -0.002679 0.007266
4.64933 16.68503 7.97875 0.020455 -0.354818 0.073611
2.65004 14.99749 5.58655 0.037900 0.556016 0.046761
0.84628 14.94290 2.31170 -0.019139 0.008241 -0.053460
2.56333 4.51260 5.86099 -0.007536 -0.004894 0.013378
0.64549 4.48549 2.34313 -0.004362 0.006698 -0.002832
2.78924 14.92225 0.51062 0.008183 0.033885 0.062629
1.02618 15.17878 8.20187 -0.284621 0.226897 -0.118473
2.56239 4.48662 0.44304 -0.006041 -0.002993 0.002718
0.64858 4.53065 7.74621 -0.006392 0.011356 -0.006720
6.51830 15.02092 5.72589 0.245798 0.330896 -0.022612
4.69577 14.95710 2.32014 0.004243 -0.014161 -0.052890
6.39412 4.51381 5.86392 -0.004435 -0.003146 0.007355
4.47892 4.49069 2.34304 -0.002891 0.007969 -0.002175
6.59126 14.95971 0.47486 -0.027325 0.057108 0.054243
4.52741 15.07427 8.03513 -0.039053 0.469786 0.074112
6.39368 4.48763 0.44131 -0.000061 0.014718 -0.001950
4.47907 4.52256 7.74793 -0.005513 0.004533 -0.008102
0.09122 15.02550 1.64501 0.003896 0.020832 0.041297
7.15238 4.43564 6.51902 0.006204 0.005580 -0.001636
1.40196 4.40013 1.68829 0.005033 0.010765 0.005106
2.01646 15.03683 1.15064 0.039544 -0.034983 -0.030365
0.23558 15.69734 7.93941 0.219227 -0.143374 0.061024
7.15026 4.40258 1.09630 0.001918 0.009506 -0.006179
1.40782 4.44470 7.09293 0.005335 0.010543 0.005577
7.18101 15.73254 5.58148 -0.273820 -0.226629 0.036445
3.93079 15.02840 1.65753 0.030210 -0.004380 0.065318
3.32170 4.43011 6.51502 0.005480 0.010540 -0.000305
5.23537 4.40669 1.68793 0.000978 0.007361 0.005218
5.83356 15.04176 1.14098 0.023687 -0.009343 -0.030140
3.31880 4.40344 1.09829 0.003567 0.008828 -0.005108
5.23813 4.44006 7.09389 0.005775 0.007506 0.005243
3.17473 19.16610 7.24697 0.002640 0.473114 0.087204
3.73396 17.36467 6.63951 -0.065651 0.110370 -0.063540
6.16379 17.14073 7.77079 0.072306 -0.110007 0.204348
2.66996 17.23278 4.14891 0.156938 0.123250 -0.245170
4.11836 17.37020 9.31029 0.001897 -0.118710 0.038316
1.06459 17.00166 6.08474 -0.041018 0.093682 0.066572
3.13730 20.10728 7.43352 -0.027557 -0.537064 -0.091916
4.72902 18.00173 5.78685 -0.115485 0.061747 -0.256124
-----------------------------------------------------------------------------------
total drift: 0.051421 0.017599 0.022665
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7429489999 eV
energy without entropy= -445.7461197175 energy(sigma->0) = -445.74400591
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.723 0.925 0.057 1.705
2 0.722 0.931 0.062 1.714
3 0.723 0.927 0.057 1.707
4 0.722 0.934 0.062 1.719
5 0.705 0.926 0.157 1.788
6 0.708 0.934 0.150 1.792
7 0.724 0.944 0.060 1.728
8 0.706 0.915 0.147 1.769
9 0.723 0.946 0.061 1.730
10 0.706 0.917 0.148 1.771
11 0.628 0.955 0.488 2.071
12 0.724 0.929 0.058 1.710
13 0.722 0.934 0.063 1.719
14 0.724 0.926 0.057 1.708
15 0.722 0.927 0.061 1.711
16 0.708 0.931 0.150 1.789
17 0.706 0.927 0.159 1.792
18 0.723 0.928 0.057 1.708
19 0.706 0.916 0.148 1.770
20 0.724 0.923 0.056 1.703
21 0.706 0.915 0.147 1.768
22 0.723 0.926 0.057 1.707
23 0.722 0.931 0.062 1.714
24 0.723 0.925 0.057 1.705
25 0.722 0.934 0.062 1.718
26 0.708 0.914 0.154 1.776
27 0.708 0.928 0.150 1.786
28 0.723 0.949 0.061 1.733
29 0.706 0.916 0.148 1.770
30 0.723 0.946 0.060 1.729
31 0.706 0.917 0.147 1.770
32 0.724 0.930 0.058 1.711
33 0.722 0.933 0.062 1.718
34 0.724 0.927 0.057 1.708
35 0.722 0.928 0.061 1.711
36 0.708 0.936 0.151 1.795
37 0.706 0.914 0.153 1.773
38 0.722 0.930 0.058 1.710
39 0.706 0.918 0.148 1.772
40 0.722 0.926 0.057 1.705
41 0.706 0.915 0.148 1.769
42 0.627 0.952 0.486 2.065
43 1.237 2.969 0.005 4.212
44 1.247 2.931 0.009 4.188
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.190
48 1.247 2.933 0.010 4.190
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.187
51 1.246 2.933 0.010 4.189
52 1.247 2.931 0.009 4.187
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.932 0.009 4.188
56 1.236 2.967 0.005 4.208
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.187
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.149 0.006 0.000 0.155
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.148 0.006 0.000 0.154
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 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.139 0.007 0.001 0.146
74 0.988 2.064 0.019 3.072
75 1.474 3.753 0.006 5.232
76 1.475 3.751 0.006 5.233
77 1.476 3.747 0.006 5.228
78 1.473 3.754 0.005 5.233
79 1.473 3.740 0.008 5.220
80 1.494 3.635 0.010 5.138
--------------------------------------------------
tot 61.79 110.52 5.01 177.31
total amount of memory used by VASP MPI-rank0 810193. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9178. 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): 723.358
User time (sec): 721.738
System time (sec): 1.620
Elapsed time (sec): 723.477
Maximum memory used (kb): 1591976.
Average memory used (kb): N/A
Minor page faults: 169336
Major page faults: 0
Voluntary context switches: 7595