iterations/neb0_image05_iter43_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 17:51:59
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 0.307 0.064- 13 2.37 3 2.37 24 2.37 19 2.39
2 0.850 0.385 0.444- 4 2.35 25 2.35 12 2.36 18 2.38
3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.39
4 0.099 0.383 0.318- 2 2.35 9 2.35 23 2.35 3 2.36
5 0.855 0.540 0.437- 51 1.68 27 2.35 6 2.36 18 2.38
6 0.103 0.537 0.308- 44 1.69 26 2.33 9 2.36 5 2.36
7 0.850 0.459 0.064- 13 2.35 9 2.35 30 2.36 16 2.38
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.100 0.459 0.192- 28 2.35 4 2.35 7 2.35 6 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.39
11 0.328 0.654 0.514- 76 1.59 43 1.59 78 1.62 74 1.79
12 0.849 0.308 0.565- 2 2.36 34 2.36 14 2.36 8 2.39
13 0.849 0.384 0.938- 35 2.35 7 2.35 15 2.35 1 2.37
14 0.099 0.309 0.693- 12 2.36 32 2.36 15 2.38 21 2.40
15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.38 20 2.39
16 0.849 0.539 0.946- 55 1.69 37 2.35 17 2.38 7 2.38
17 0.106 0.542 0.824- 48 1.67 36 2.33 16 2.38 20 2.40
18 0.851 0.464 0.565- 20 2.35 40 2.36 2 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.39
20 0.099 0.466 0.693- 18 2.35 38 2.36 15 2.39 17 2.40
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.40
22 0.349 0.307 0.064- 33 2.36 24 2.37 3 2.37 39 2.39
23 0.348 0.386 0.444- 4 2.35 25 2.35 32 2.36 38 2.38
24 0.599 0.307 0.192- 22 2.37 1 2.37 25 2.37 31 2.39
25 0.599 0.384 0.319- 2 2.35 30 2.35 23 2.35 24 2.37
26 0.354 0.536 0.429- 43 1.74 6 2.33 27 2.34 38 2.35
27 0.607 0.538 0.308- 52 1.69 26 2.34 5 2.35 30 2.36
28 0.351 0.458 0.068- 36 2.34 33 2.34 9 2.35 30 2.35
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.40
30 0.601 0.459 0.192- 28 2.35 25 2.35 7 2.36 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 0.565- 34 2.36 14 2.36 23 2.36 29 2.40
33 0.350 0.384 0.939- 28 2.34 35 2.35 15 2.35 22 2.36
34 0.599 0.308 0.693- 12 2.36 32 2.36 35 2.37 41 2.40
35 0.599 0.386 0.813- 33 2.35 13 2.35 34 2.37 40 2.39
36 0.350 0.536 0.952- 47 1.68 17 2.33 37 2.34 28 2.34
37 0.595 0.539 0.825- 56 1.71 36 2.34 16 2.35 40 2.39
38 0.349 0.464 0.565- 40 2.35 26 2.35 20 2.36 23 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.39
40 0.600 0.464 0.690- 38 2.35 18 2.36 37 2.39 35 2.39
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.40
42 0.609 0.659 0.734- 77 1.58 56 1.59 75 1.61 74 1.73
43 0.351 0.592 0.522- 11 1.59 26 1.74
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.046- 62 1.01 36 1.68
48 0.140 0.601 0.757- 63 0.95 17 1.67
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.851 0.594 0.529- 66 0.95 5 1.68
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 0.588 0.596 0.739- 42 1.59 37 1.71
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.593 0.106- 47 1.01
63 0.034 0.618 0.734- 48 0.95
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.938 0.620 0.516- 51 0.95
67 0.513 0.593 0.153- 52 1.01
68 0.433 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.418 0.758 0.667- 79 0.88
74 0.482 0.685 0.616- 80 1.48 42 1.73 11 1.79
75 0.807 0.679 0.716- 42 1.61
76 0.342 0.681 0.382- 11 1.59
77 0.541 0.685 0.857- 42 1.58
78 0.137 0.672 0.561- 11 1.62
79 0.411 0.792 0.685- 73 0.88
80 0.616 0.711 0.540- 74 1.48
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)
0.848694110 0.307425390 0.063870270
0.849629860 0.385143420 0.443881280
0.098650160 0.307342650 0.192194240
0.098828970 0.383498620 0.318312490
0.854859710 0.540284650 0.436815270
0.102615350 0.537451810 0.307675380
0.850459260 0.459138550 0.064404880
0.845137510 0.229522620 0.442005030
0.099561010 0.458634260 0.191660350
0.094992240 0.228763000 0.314073640
0.328262440 0.654091660 0.514047770
0.849078460 0.307915550 0.565462850
0.849245600 0.383820570 0.938160890
0.099138980 0.308642700 0.693014430
0.099726630 0.387071520 0.813385600
0.849359910 0.538563070 0.946492090
0.106370960 0.542470740 0.824075050
0.850603260 0.463706000 0.564629100
0.844997790 0.228741050 0.942557410
0.098876040 0.466091840 0.692542100
0.095211700 0.229597610 0.815195690
0.348784850 0.307482460 0.063893720
0.348455670 0.385644100 0.443642980
0.598688340 0.307398660 0.192196060
0.599423050 0.383606080 0.318781820
0.354294010 0.535934750 0.428905350
0.607407490 0.538034480 0.308066680
0.350503220 0.458253910 0.067772200
0.345044340 0.229429100 0.441818100
0.601330380 0.459023660 0.192379720
0.595087210 0.228966630 0.314258090
0.348754040 0.308065780 0.564917400
0.349610370 0.383976330 0.938787250
0.598733930 0.308306110 0.692625930
0.599106120 0.386178030 0.813438910
0.349583140 0.536382250 0.952101140
0.595219980 0.539231480 0.824739170
0.348551480 0.463696880 0.565462800
0.345213410 0.228717910 0.942654160
0.599662000 0.464467250 0.690338770
0.595032630 0.229478700 0.814934510
0.609060570 0.658729610 0.733775950
0.351372110 0.591742200 0.522382640
0.110913040 0.590357640 0.213117780
0.334410490 0.177929100 0.540707030
0.084101470 0.176891240 0.216275510
0.363179460 0.589131590 0.045901430
0.139541940 0.601148150 0.756872350
0.334236330 0.176983520 0.040803870
0.084481000 0.178653290 0.714758110
0.851439230 0.593754430 0.528739430
0.612949330 0.591069940 0.213655070
0.834233270 0.178096290 0.541040200
0.584391120 0.177176240 0.216258800
0.860302430 0.590517840 0.044171990
0.588294380 0.596167080 0.739413790
0.834298310 0.177009620 0.040685260
0.584324560 0.178390110 0.714961940
0.012289280 0.592875270 0.151363410
0.933248480 0.175142000 0.601545570
0.182850500 0.173720920 0.155770820
0.263688560 0.593435590 0.105591180
0.033832050 0.618167470 0.733837410
0.933029520 0.173826130 0.101199710
0.183637620 0.175459150 0.654405720
0.938209350 0.620295140 0.516374630
0.513201320 0.593065580 0.152765790
0.433385990 0.174848890 0.601191560
0.683099200 0.173983530 0.155742960
0.761662330 0.593793170 0.105331130
0.432958510 0.173857150 0.101318710
0.683421970 0.175304380 0.654543590
0.417998600 0.757921340 0.666822950
0.482022530 0.684612100 0.615873850
0.806783610 0.679134820 0.716122740
0.341691910 0.680821060 0.381724910
0.541335750 0.684844700 0.857347880
0.136512280 0.672145020 0.561498090
0.411331880 0.791877160 0.684666890
0.615536650 0.711363990 0.539520150
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)
0.84869411 0.30742539 0.06387027
0.84962986 0.38514342 0.44388128
0.09865016 0.30734265 0.19219424
0.09882897 0.38349862 0.31831249
0.85485971 0.54028465 0.43681527
0.10261535 0.53745181 0.30767538
0.85045926 0.45913855 0.06440488
0.84513751 0.22952262 0.44200503
0.09956101 0.45863426 0.19166035
0.09499224 0.22876300 0.31407364
0.32826244 0.65409166 0.51404777
0.84907846 0.30791555 0.56546285
0.84924560 0.38382057 0.93816089
0.09913898 0.30864270 0.69301443
0.09972663 0.38707152 0.81338560
0.84935991 0.53856307 0.94649209
0.10637096 0.54247074 0.82407505
0.85060326 0.46370600 0.56462910
0.84499779 0.22874105 0.94255741
0.09887604 0.46609184 0.69254210
0.09521170 0.22959761 0.81519569
0.34878485 0.30748246 0.06389372
0.34845567 0.38564410 0.44364298
0.59868834 0.30739866 0.19219606
0.59942305 0.38360608 0.31878182
0.35429401 0.53593475 0.42890535
0.60740749 0.53803448 0.30806668
0.35050322 0.45825391 0.06777220
0.34504434 0.22942910 0.44181810
0.60133038 0.45902366 0.19237972
0.59508721 0.22896663 0.31425809
0.34875404 0.30806578 0.56491740
0.34961037 0.38397633 0.93878725
0.59873393 0.30830611 0.69262593
0.59910612 0.38617803 0.81343891
0.34958314 0.53638225 0.95210114
0.59521998 0.53923148 0.82473917
0.34855148 0.46369688 0.56546280
0.34521341 0.22871791 0.94265416
0.59966200 0.46446725 0.69033877
0.59503263 0.22947870 0.81493451
0.60906057 0.65872961 0.73377595
0.35137211 0.59174220 0.52238264
0.11091304 0.59035764 0.21311778
0.33441049 0.17792910 0.54070703
0.08410147 0.17689124 0.21627551
0.36317946 0.58913159 0.04590143
0.13954194 0.60114815 0.75687235
0.33423633 0.17698352 0.04080387
0.08448100 0.17865329 0.71475811
0.85143923 0.59375443 0.52873943
0.61294933 0.59106994 0.21365507
0.83423327 0.17809629 0.54104020
0.58439112 0.17717624 0.21625880
0.86030243 0.59051784 0.04417199
0.58829438 0.59616708 0.73941379
0.83429831 0.17700962 0.04068526
0.58432456 0.17839011 0.71496194
0.01228928 0.59287527 0.15136341
0.93324848 0.17514200 0.60154557
0.18285050 0.17372092 0.15577082
0.26368856 0.59343559 0.10559118
0.03383205 0.61816747 0.73383741
0.93302952 0.17382613 0.10119971
0.18363762 0.17545915 0.65440572
0.93820935 0.62029514 0.51637463
0.51320132 0.59306558 0.15276579
0.43338599 0.17484889 0.60119156
0.68309920 0.17398353 0.15574296
0.76166233 0.59379317 0.10533113
0.43295851 0.17385715 0.10131871
0.68342197 0.17530438 0.65454359
0.41799860 0.75792134 0.66682295
0.48202253 0.68461210 0.61587385
0.80678361 0.67913482 0.71612274
0.34169191 0.68082106 0.38172491
0.54133575 0.68484470 0.85734788
0.13651228 0.67214502 0.56149809
0.41133188 0.79187716 0.68466689
0.61553665 0.71136399 0.53952015
position of ions in cartesian coordinates (Angst):
6.50362783 7.78591691 0.69217872
6.51079858 9.75421928 4.81045684
0.75596604 7.78382142 2.08285895
0.75733628 9.71256275 3.44963522
6.55087544 13.68335710 4.73388065
0.78635169 13.61161203 3.33435809
6.51715436 11.62823475 0.69797243
6.47637325 5.81293578 4.79012343
0.76294598 11.61546300 2.07707304
0.72793503 5.79369749 3.40369770
2.51550790 16.56565620 5.57086934
6.50657315 7.79833080 6.12806793
6.50785396 9.72071652 10.16709349
0.75971192 7.81674675 7.51037756
0.76421514 9.80305073 8.81487123
6.50872993 13.63975602 10.25738087
0.81513130 13.73872246 8.93071558
6.51825784 11.74391090 6.11903236
6.47530256 5.79314158 10.21473972
0.75769698 11.80433516 7.50525880
0.72961678 5.81483499 8.83448764
2.67277318 7.78736228 0.69243286
2.67025064 9.76689961 4.80787432
4.58780862 7.78523994 2.08287867
4.59343877 9.71528430 3.45472147
2.71499043 13.57319067 4.64815879
4.65462434 13.62636885 3.33859871
2.68594123 11.60583018 0.73446495
2.64410928 5.81056727 4.78809762
4.60805483 11.62532502 2.08486904
4.56021280 5.79885466 3.40569663
2.67253708 7.80213556 6.12215674
2.67909923 9.72466133 10.17388151
4.58815798 7.80822220 7.50616729
4.59101011 9.78042202 8.81544896
2.67889056 13.58452414 10.31816760
4.56123023 13.65668431 8.93791282
2.67098485 11.74367992 6.12806738
2.64540488 5.79255553 10.21578822
4.59526987 11.76319047 7.48138074
4.55979455 5.81182345 8.83165717
4.66729205 16.68311785 7.95212075
2.69259962 14.98658131 5.66119649
0.84993772 14.95151566 2.30961279
2.56262103 4.50626797 5.85978267
0.64447797 4.47998292 2.34383393
2.78308052 14.92046447 0.49744573
1.06932384 15.22479828 8.20242244
2.56128642 4.48232002 0.44220215
0.64738635 4.52460895 7.74601948
6.52466396 15.03754345 5.73008668
4.69709201 14.96955551 2.31543554
6.39281297 4.51050226 5.86339332
4.47824759 4.48720089 2.34365284
6.59258355 14.95557292 0.47870334
4.50815866 15.09864670 8.01321949
6.39331138 4.48298104 0.44091674
4.47773754 4.51794360 7.74822843
0.09417398 15.01527766 1.64036463
7.15157643 4.43568132 6.51910574
1.40120167 4.39969076 1.68812888
2.02067180 15.02946844 1.14431907
0.25925838 15.65583298 7.95278681
7.14989851 4.40235533 1.09672757
1.40723345 4.44371352 7.09196493
7.18959207 15.70971877 5.59608612
3.93271304 15.02009749 1.65556259
3.32108018 4.42825796 6.51526925
5.23465748 4.40634168 1.68782695
5.83669460 15.03852458 1.14150084
3.31780436 4.40314095 1.09801720
5.23713090 4.43979379 7.09345907
3.20316507 19.19526744 7.22653368
3.69378685 17.33862297 6.67438504
6.18246348 17.19990428 7.76080833
2.61841928 17.24261033 4.13685210
4.14830999 17.34451384 9.29130189
1.04610725 17.02287921 6.08510079
3.15207733 20.05523933 7.41991310
4.71691890 18.01614668 5.84692014
--------------------------------------------------------------------------------------------------------
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 2357
Maximum index for augmentation-charges 4215 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2101664E+04 (-0.1160610E+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 = 23119.53007423
-Hartree energ DENC = -37292.58442748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31137948
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02704360
eigenvalues EBANDS = -535.65381887
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2101.66351664 eV
energy without entropy = 2101.69056025 energy(sigma->0) = 2101.67253118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2239566E+04 (-0.2148996E+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 = 23119.53007423
-Hartree energ DENC = -37292.58442748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31137948
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00330536
eigenvalues EBANDS = -2775.24983370
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.90214923 eV
energy without entropy = -137.90545458 energy(sigma->0) = -137.90325101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3242890E+03 (-0.3211160E+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 = 23119.53007423
-Hartree energ DENC = -37292.58442748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31137948
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00325915
eigenvalues EBANDS = -3099.53876022
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.19112196 eV
energy without entropy = -462.19438111 energy(sigma->0) = -462.19220835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1250351E+02 (-0.1243809E+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 = 23119.53007423
-Hartree energ DENC = -37292.58442748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31137948
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00359410
eigenvalues EBANDS = -3112.04260733
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.69463412 eV
energy without entropy = -474.69822822 energy(sigma->0) = -474.69583215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) :-0.4503491E+00 (-0.4499423E+00)
number of electron 325.9999791 magnetization
augmentation part 11.8436094 magnetization
Broyden mixing:
rms(total) = 0.42161E+01 rms(broyden)= 0.42120E+01
rms(prec ) = 0.43712E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.53007423
-Hartree energ DENC = -37292.58442748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31137948
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00359874
eigenvalues EBANDS = -3112.49296111
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.14498325 eV
energy without entropy = -475.14858199 energy(sigma->0) = -475.14618283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2945580E+02 (-0.1260898E+02)
number of electron 325.9999813 magnetization
augmentation part 9.5071878 magnetization
Broyden mixing:
rms(total) = 0.24883E+01 rms(broyden)= 0.24874E+01
rms(prec ) = 0.25147E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0669
1.0669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.53007423
-Hartree energ DENC = -37686.70851600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.28904517
PAW double counting = 19885.51850904 -19216.09143146
entropy T*S EENTRO = 0.00410183
eigenvalues EBANDS = -2708.11284347
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68918645 eV
energy without entropy = -445.69328828 energy(sigma->0) = -445.69055373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1933415E+00 (-0.1609390E+01)
number of electron 325.9999814 magnetization
augmentation part 8.9438263 magnetization
Broyden mixing:
rms(total) = 0.10560E+01 rms(broyden)= 0.10558E+01
rms(prec ) = 0.10807E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1955
1.1955 1.1955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.53007423
-Hartree energ DENC = -37755.68119996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.20642776
PAW double counting = 28223.66998928 -27554.33432124
entropy T*S EENTRO = 0.00340552
eigenvalues EBANDS = -2645.15877774
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88252794 eV
energy without entropy = -445.88593346 energy(sigma->0) = -445.88366311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.4956918E+00 (-0.1881883E+00)
number of electron 325.9999813 magnetization
augmentation part 9.1647711 magnetization
Broyden mixing:
rms(total) = 0.45034E+00 rms(broyden)= 0.45029E+00
rms(prec ) = 0.46371E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4679
1.0392 1.0392 2.3252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.53007423
-Hartree energ DENC = -37770.49021649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.14886234
PAW double counting = 31590.33557350 -30920.76021711
entropy T*S EENTRO = 0.00324304
eigenvalues EBANDS = -2632.03602983
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.38683612 eV
energy without entropy = -445.39007917 energy(sigma->0) = -445.38791714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.4814283E-01 (-0.5142050E-01)
number of electron 325.9999813 magnetization
augmentation part 9.2153772 magnetization
Broyden mixing:
rms(total) = 0.85301E-01 rms(broyden)= 0.85266E-01
rms(prec ) = 0.90434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4417
2.5073 1.0892 1.0892 1.0811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.53007423
-Hartree energ DENC = -37817.70738276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30082616
PAW double counting = 34598.16592678 -33928.80265135
entropy T*S EENTRO = 0.00327561
eigenvalues EBANDS = -2588.71063615
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.33869329 eV
energy without entropy = -445.34196890 energy(sigma->0) = -445.33978516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.9724183E-02 (-0.1243618E-01)
number of electron 325.9999813 magnetization
augmentation part 9.1694474 magnetization
Broyden mixing:
rms(total) = 0.49862E-01 rms(broyden)= 0.49818E-01
rms(prec ) = 0.53520E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
2.3869 1.8325 0.9900 1.0666 1.0666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.53007423
-Hartree energ DENC = -37828.72869175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07778564
PAW double counting = 35008.65422863 -34339.22981838
entropy T*S EENTRO = 0.00326468
eigenvalues EBANDS = -2578.53713473
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.34841747 eV
energy without entropy = -445.35168215 energy(sigma->0) = -445.34950570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.3268355E-02 (-0.1967547E-02)
number of electron 325.9999813 magnetization
augmentation part 9.1865382 magnetization
Broyden mixing:
rms(total) = 0.17788E-01 rms(broyden)= 0.17772E-01
rms(prec ) = 0.21529E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4671
2.5545 1.9575 1.2271 0.9681 1.0477 1.0477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.53007423
-Hartree energ DENC = -37827.26459873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91733061
PAW double counting = 34829.29438779 -34159.73081206
entropy T*S EENTRO = 0.00324795
eigenvalues EBANDS = -2579.98318983
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35168583 eV
energy without entropy = -445.35493378 energy(sigma->0) = -445.35276848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2223879E-02 (-0.6471205E-03)
number of electron 325.9999813 magnetization
augmentation part 9.1891586 magnetization
Broyden mixing:
rms(total) = 0.10787E-01 rms(broyden)= 0.10781E-01
rms(prec ) = 0.14048E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4906
2.7533 2.4531 1.0379 1.0379 0.9497 1.1011 1.1011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.53007423
-Hartree energ DENC = -37830.17925900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09685589
PAW double counting = 34834.60129960 -34165.03880083
entropy T*S EENTRO = 0.00324705
eigenvalues EBANDS = -2577.24920086
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35390971 eV
energy without entropy = -445.35715675 energy(sigma->0) = -445.35499205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1908711E-02 (-0.2195477E-03)
number of electron 325.9999813 magnetization
augmentation part 9.1842307 magnetization
Broyden mixing:
rms(total) = 0.57346E-02 rms(broyden)= 0.57309E-02
rms(prec ) = 0.84973E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4317
2.6836 2.2466 1.2417 0.9925 1.1233 1.1233 1.0214 1.0214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.53007423
-Hartree energ DENC = -37831.85024155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17871605
PAW double counting = 34812.65070364 -34143.07654357
entropy T*S EENTRO = 0.00324277
eigenvalues EBANDS = -2575.67364419
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35581842 eV
energy without entropy = -445.35906119 energy(sigma->0) = -445.35689934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1044915E-02 (-0.4082147E-04)
number of electron 325.9999813 magnetization
augmentation part 9.1852928 magnetization
Broyden mixing:
rms(total) = 0.41444E-02 rms(broyden)= 0.41425E-02
rms(prec ) = 0.68441E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4272
2.8507 2.3056 1.5956 1.0023 1.0023 1.1289 1.1289 1.0019 0.8285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.53007423
-Hartree energ DENC = -37831.87483626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18065058
PAW double counting = 34810.98161897 -34141.41296730
entropy T*S EENTRO = 0.00324287
eigenvalues EBANDS = -2575.64652062
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35686333 eV
energy without entropy = -445.36010620 energy(sigma->0) = -445.35794429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.2289990E-02 (-0.4255722E-04)
number of electron 325.9999813 magnetization
augmentation part 9.1848510 magnetization
Broyden mixing:
rms(total) = 0.29699E-02 rms(broyden)= 0.29686E-02
rms(prec ) = 0.46225E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5217
3.4430 2.4609 2.3324 1.0202 1.0202 1.0564 1.0564 1.0865 0.9280 0.8133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.53007423
-Hartree energ DENC = -37832.51961265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21323993
PAW double counting = 34797.17825003 -34127.61453487
entropy T*S EENTRO = 0.00324197
eigenvalues EBANDS = -2575.03168618
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35915332 eV
energy without entropy = -445.36239530 energy(sigma->0) = -445.36023398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1989149E-02 (-0.3812396E-04)
number of electron 325.9999813 magnetization
augmentation part 9.1853319 magnetization
Broyden mixing:
rms(total) = 0.24352E-02 rms(broyden)= 0.24340E-02
rms(prec ) = 0.31386E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5523
4.0012 2.5654 2.3726 1.0192 1.0192 1.2006 1.0367 1.0367 0.9107 0.9566
0.9566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.53007423
-Hartree energ DENC = -37832.62693138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21698280
PAW double counting = 34788.80924381 -34119.24911491
entropy T*S EENTRO = 0.00324112
eigenvalues EBANDS = -2574.92651235
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36114247 eV
energy without entropy = -445.36438359 energy(sigma->0) = -445.36222284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1046728E-02 (-0.2969226E-04)
number of electron 325.9999813 magnetization
augmentation part 9.1869986 magnetization
Broyden mixing:
rms(total) = 0.18938E-02 rms(broyden)= 0.18921E-02
rms(prec ) = 0.22297E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6091
4.5996 2.6378 2.3724 1.5907 1.0363 1.0363 1.1109 1.1109 0.9446 0.9446
0.9622 0.9622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.53007423
-Hartree energ DENC = -37832.37932496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20711311
PAW double counting = 34792.77437314 -34123.21138860
entropy T*S EENTRO = 0.00324114
eigenvalues EBANDS = -2575.16815147
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36218920 eV
energy without entropy = -445.36543033 energy(sigma->0) = -445.36326958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.5262393E-03 (-0.9116491E-05)
number of electron 325.9999813 magnetization
augmentation part 9.1863531 magnetization
Broyden mixing:
rms(total) = 0.12094E-02 rms(broyden)= 0.12084E-02
rms(prec ) = 0.13969E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6909
5.6614 2.7556 2.2485 2.2485 1.0167 1.0167 1.0013 1.0013 1.1291 1.1291
0.9142 0.9142 0.9451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.53007423
-Hartree energ DENC = -37832.25707617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20813434
PAW double counting = 34802.23256505 -34132.66898721
entropy T*S EENTRO = 0.00324126
eigenvalues EBANDS = -2575.29254114
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36271544 eV
energy without entropy = -445.36595670 energy(sigma->0) = -445.36379586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.1971974E-03 (-0.2823003E-05)
number of electron 325.9999813 magnetization
augmentation part 9.1861008 magnetization
Broyden mixing:
rms(total) = 0.78416E-03 rms(broyden)= 0.78388E-03
rms(prec ) = 0.90694E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7471
6.6039 3.0145 2.3362 2.3362 1.1477 1.1477 1.0409 1.0409 0.9575 0.9575
0.8731 1.0041 1.0000 1.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.53007423
-Hartree energ DENC = -37832.09494303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20378743
PAW double counting = 34803.77618470 -34134.21139439
entropy T*S EENTRO = 0.00324137
eigenvalues EBANDS = -2575.45173713
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36291263 eV
energy without entropy = -445.36615400 energy(sigma->0) = -445.36399309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.1116696E-03 (-0.2140512E-05)
number of electron 325.9999813 magnetization
augmentation part 9.1860427 magnetization
Broyden mixing:
rms(total) = 0.63214E-03 rms(broyden)= 0.63159E-03
rms(prec ) = 0.70465E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6933
6.6825 3.0417 2.3496 2.3496 1.1729 1.1729 0.9598 0.9598 0.9966 0.9966
1.0149 1.0149 0.9912 0.9004 0.7962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.53007423
-Hartree energ DENC = -37831.97031307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20217054
PAW double counting = 34803.97862460 -34134.41371315
entropy T*S EENTRO = 0.00324157
eigenvalues EBANDS = -2575.57498322
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36302430 eV
energy without entropy = -445.36626587 energy(sigma->0) = -445.36410483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.3746900E-04 (-0.5620152E-06)
number of electron 325.9999813 magnetization
augmentation part 9.1858290 magnetization
Broyden mixing:
rms(total) = 0.49810E-03 rms(broyden)= 0.49798E-03
rms(prec ) = 0.55556E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7114
7.0962 3.1135 2.4650 2.1156 1.4060 1.4060 1.1149 1.1149 1.0369 1.0369
0.9367 0.9367 0.9685 0.9685 0.8332 0.8332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.53007423
-Hartree energ DENC = -37831.92753272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20241504
PAW double counting = 34804.00639196 -34134.44136537
entropy T*S EENTRO = 0.00324157
eigenvalues EBANDS = -2575.61816069
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36306177 eV
energy without entropy = -445.36630334 energy(sigma->0) = -445.36414230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.3987813E-04 (-0.7235203E-06)
number of electron 325.9999813 magnetization
augmentation part 9.1857559 magnetization
Broyden mixing:
rms(total) = 0.40780E-03 rms(broyden)= 0.40755E-03
rms(prec ) = 0.45110E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7036
7.3846 3.1689 2.4486 2.0242 1.6485 0.9791 0.9791 1.2141 1.2141 1.1257
1.1257 1.0555 1.0555 0.8726 0.8726 0.8961 0.8961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.53007423
-Hartree energ DENC = -37831.86550729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20197402
PAW double counting = 34803.38856600 -34133.82314661
entropy T*S EENTRO = 0.00324151
eigenvalues EBANDS = -2575.68017772
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36310165 eV
energy without entropy = -445.36634317 energy(sigma->0) = -445.36418216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.2776656E-04 (-0.3047548E-06)
number of electron 325.9999813 magnetization
augmentation part 9.1857552 magnetization
Broyden mixing:
rms(total) = 0.35118E-03 rms(broyden)= 0.35111E-03
rms(prec ) = 0.38435E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7359
7.6423 3.3672 2.6314 2.2059 2.2059 1.0724 1.0724 1.1932 1.1932 1.0745
1.0745 0.9685 0.9685 0.9762 0.9762 0.9669 0.8284 0.8284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.53007423
-Hartree energ DENC = -37831.80927221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20138226
PAW double counting = 34802.24467972 -34132.67940343
entropy T*S EENTRO = 0.00324150
eigenvalues EBANDS = -2575.73570569
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36312942 eV
energy without entropy = -445.36637091 energy(sigma->0) = -445.36420992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.2385750E-04 (-0.2549561E-06)
number of electron 325.9999813 magnetization
augmentation part 9.1857835 magnetization
Broyden mixing:
rms(total) = 0.16901E-03 rms(broyden)= 0.16890E-03
rms(prec ) = 0.18994E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7357
7.7934 3.5646 2.7867 2.3486 2.3486 1.1441 1.1441 1.0626 1.0626 0.9918
0.9918 1.0230 1.0230 1.1240 1.0106 1.0106 0.8890 0.8293 0.8293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.53007423
-Hartree energ DENC = -37831.74620361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20082270
PAW double counting = 34801.12689953 -34131.56172086
entropy T*S EENTRO = 0.00324147
eigenvalues EBANDS = -2575.79814095
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36315327 eV
energy without entropy = -445.36639475 energy(sigma->0) = -445.36423377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1042862E-04 (-0.1642696E-06)
number of electron 325.9999813 magnetization
augmentation part 9.1858231 magnetization
Broyden mixing:
rms(total) = 0.12000E-03 rms(broyden)= 0.11985E-03
rms(prec ) = 0.13329E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7505
7.9053 3.9800 2.9847 2.4525 2.2146 1.1733 1.1733 1.1645 1.1645 0.9769
0.9769 1.0641 1.0641 1.1209 1.1209 0.8887 0.8887 0.9928 0.9106 0.7920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.53007423
-Hartree energ DENC = -37831.71098243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20035600
PAW double counting = 34800.84199936 -34131.27664948
entropy T*S EENTRO = 0.00324146
eigenvalues EBANDS = -2575.83307704
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36316370 eV
energy without entropy = -445.36640516 energy(sigma->0) = -445.36424419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.6863651E-05 (-0.6572408E-07)
number of electron 325.9999813 magnetization
augmentation part 9.1858231 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23119.53007423
-Hartree energ DENC = -37831.68346141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20024336
PAW double counting = 34801.02036771 -34131.45485534
entropy T*S EENTRO = 0.00324144
eigenvalues EBANDS = -2575.86065476
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36317057 eV
energy without entropy = -445.36641200 energy(sigma->0) = -445.36425105
--------------------------------------------------------------------------------------------------------
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 -89.3632 2 -89.4044 3 -89.3614 4 -89.3823 5 -89.7043
6 -89.6770 7 -89.2782 8 -89.7064 9 -89.2755 10 -89.7036
11 -91.2799 12 -89.3160 13 -89.3707 14 -89.3296 15 -89.4330
16 -89.6715 17 -89.6304 18 -89.4072 19 -89.6998 20 -89.4228
21 -89.7093 22 -89.3572 23 -89.4148 24 -89.3609 25 -89.3832
26 -89.8837 27 -89.6626 28 -89.2431 29 -89.7075 30 -89.2693
31 -89.6988 32 -89.3194 33 -89.3780 34 -89.3287 35 -89.4280
36 -89.5661 37 -89.8746 38 -89.4414 39 -89.6970 40 -89.4655
41 -89.7090 42 -90.9700 43 -76.8487 44 -76.5765 45 -76.5153
46 -76.5231 47 -76.5092 48 -76.4333 49 -76.5211 50 -76.5197
51 -76.4798 52 -76.5416 53 -76.5111 54 -76.5182 55 -76.5332
56 -76.7228 57 -76.5223 58 -76.5147 59 -39.7776 60 -39.8240
61 -39.8588 62 -39.7942 63 -40.7314 64 -39.8584 65 -39.8245
66 -40.7652 67 -39.7291 68 -39.8300 69 -39.8566 70 -39.7574
71 -39.8588 72 -39.8228 73 -40.8875 74 -70.5980 75 -81.2249
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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
19.136 26.703 0.002 0.001 0.000 0.003 0.002 0.000
26.703 37.266 0.002 0.001 0.000 0.004 0.002 0.000
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0.000 0.000 -0.000 -0.000 7.994 -0.000 -0.000 14.916
total augmentation occupancy for first ion, 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 29329.96934-34650.96669 28440.46172 73.75403 -34.77374 -42.00869
Hartree 33716.88949-28375.60331 32490.34639 9.87594 13.75554 11.71500
E(xc) -1328.93215 -1330.08066 -1327.84598 0.31987 -0.01641 -0.24496
Local -67299.68173 58766.64415-65167.70919 -74.38407 11.25012 12.15104
n-local 904.68423 903.80768 904.28622 1.56417 -4.67679 0.42148
augment -25.57181 -20.60577 -22.08307 -1.25765 1.00970 2.69588
Kinetic 4558.83509 4546.29303 4518.57109 -11.50267 13.16057 15.23375
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.7491234 -15.9549267 -19.4161653 -1.6303686 -0.2910040 -0.0365074
in kB 0.5706502 -12.1537802 -14.7904036 -1.2419450 -0.2216744 -0.0278097
external PRESSURE = -8.7911779 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)
-----------------------------------------------------------------------------------
6.50363 7.78592 0.69218 0.001234 0.007819 -0.078162
6.51080 9.75422 4.81046 -0.033069 0.027380 0.065854
0.75597 7.78382 2.08286 0.011039 -0.009245 0.076659
0.75734 9.71256 3.44964 -0.013550 0.016663 -0.042952
6.55088 13.68336 4.73388 0.006793 0.063125 0.064996
0.78635 13.61161 3.33436 -0.148395 -0.126898 -0.025775
6.51715 11.62823 0.69797 -0.045903 0.026204 -0.079664
6.47637 5.81294 4.79012 0.001373 0.024794 0.008464
0.76295 11.61546 2.07707 -0.074740 -0.005165 -0.000019
0.72794 5.79370 3.40370 0.001607 0.026764 0.003129
2.51551 16.56566 5.57087 0.033404 1.220235 0.833044
6.50657 7.79833 6.12807 0.009784 -0.012389 -0.072250
6.50785 9.72072 10.16709 0.024293 0.061138 0.058572
0.75971 7.81675 7.51038 0.009021 0.019565 0.101044
0.76422 9.80305 8.81487 -0.005094 -0.063976 -0.097497
6.50873 13.63976 10.25738 0.260644 -0.033465 -0.015267
0.81513 13.73872 8.93072 -0.124470 -0.181554 0.148210
6.51826 11.74391 6.11903 -0.010073 -0.013115 -0.157819
6.47530 5.79314 10.21474 0.009618 0.022895 -0.003566
0.75770 11.80434 7.50526 0.014579 -0.037651 0.131072
0.72962 5.81483 8.83449 0.006106 0.053835 -0.028604
2.67277 7.78736 0.69243 -0.012110 -0.023890 -0.082451
2.67025 9.76690 4.80787 0.047866 -0.072954 0.052833
4.58781 7.78524 2.08288 0.001771 0.036583 0.098189
4.59344 9.71528 3.45472 0.007639 0.041394 -0.048048
2.71499 13.57319 4.64816 -0.035105 0.863033 0.593495
4.65462 13.62637 3.33860 0.071140 -0.005225 0.034237
2.68594 11.60583 0.73446 0.033883 -0.039541 -0.004569
2.64411 5.81057 4.78810 -0.001503 0.037207 0.015572
4.60805 11.62533 2.08487 0.093288 -0.042440 -0.021745
4.56021 5.79885 3.40570 0.000191 0.018646 -0.001406
2.67254 7.80214 6.12216 -0.010581 -0.029110 -0.081859
2.67910 9.72466 10.17388 -0.022565 -0.006663 0.049061
4.58816 7.80822 7.50617 -0.008884 -0.006421 0.075960
4.59101 9.78042 8.81545 0.002104 0.005337 -0.110219
2.67889 13.58452 10.31817 0.051432 -0.052381 -0.038688
4.56123 13.65668 8.93791 0.145872 0.582951 -0.473684
2.67098 11.74368 6.12807 -0.017866 -0.240963 -0.092766
2.64540 5.79256 10.21579 -0.007169 0.028045 0.003630
4.59527 11.76319 7.48138 0.013446 -0.040203 0.202600
4.55979 5.81182 8.83166 -0.001175 0.035304 -0.012832
4.66729 16.68312 7.95212 0.419704 0.383198 0.196911
2.69260 14.98658 5.66120 -0.116417 -0.992503 -0.955802
0.84994 14.95152 2.30961 -0.001251 -0.036657 -0.036027
2.56262 4.50627 5.85978 0.011978 0.030976 0.019510
0.64448 4.47998 2.34383 0.008141 0.027883 -0.018917
2.78308 14.92046 0.49745 0.075413 0.048247 0.117911
1.06932 15.22480 8.20242 0.702748 -0.866271 0.417149
2.56129 4.48232 0.44220 0.007954 0.021583 0.017700
0.64739 4.52461 7.74602 0.010004 0.027849 -0.013313
6.52466 15.03754 5.73009 -0.705944 -0.924532 0.016677
4.69709 14.96956 2.31544 -0.021980 -0.127497 0.043227
6.39281 4.51050 5.86339 0.011635 0.018079 0.017098
4.47825 4.48720 2.34365 0.006754 0.013875 -0.019111
6.59258 14.95557 0.47870 0.033119 -0.036989 -0.034168
4.50816 15.09865 8.01322 0.175986 -1.165709 0.575443
6.39331 4.48298 0.44092 0.002275 0.018748 0.018945
4.47774 4.51794 7.74823 0.010058 0.020554 -0.015084
0.09417 15.01528 1.64036 -0.007151 0.070658 0.017615
7.15158 4.43568 6.51911 -0.005451 -0.011685 -0.006603
1.40120 4.39969 1.68813 -0.003451 -0.011171 0.005865
2.02067 15.02947 1.14432 -0.060375 0.056347 0.042852
0.25926 15.65583 7.95279 -1.025570 0.914132 -0.483606
7.14990 4.40236 1.09673 -0.003276 -0.011834 -0.005008
1.40723 4.44371 7.09196 -0.006734 -0.007029 0.012254
7.18959 15.70972 5.59609 0.693726 0.867536 -0.128362
3.93271 15.02010 1.65556 -0.016993 0.086651 -0.028696
3.32108 4.42826 6.51527 -0.009272 -0.004784 -0.009140
5.23466 4.40634 1.68783 -0.002507 -0.012417 0.004639
5.83669 15.03852 1.14150 -0.040981 0.051566 0.023668
3.31780 4.40314 1.09802 -0.000183 -0.012238 -0.001854
5.23713 4.43979 7.09346 -0.003269 -0.010217 0.007712
3.20317 19.19527 7.22653 0.215395 -4.259278 -0.924703
3.69379 17.33862 6.67439 -0.049986 0.309780 -1.078591
6.18246 17.19990 7.76081 -0.381294 -0.492277 0.222753
2.61842 17.24261 4.13685 0.236632 -0.265946 0.052941
4.14831 17.34451 9.29130 -0.061799 0.090537 0.475862
1.04611 17.02288 6.08510 0.340108 -0.313663 -0.228309
3.15208 20.05524 7.41991 -0.297277 4.293675 0.973077
4.71692 18.01615 5.84692 -0.426339 0.035156 -0.339296
-----------------------------------------------------------------------------------
total drift: 0.040691 0.015618 0.014073
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.3631705671 eV
energy without entropy= -445.3664120045 energy(sigma->0) = -445.36425105
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.927 0.057 1.707
2 0.722 0.929 0.061 1.712
3 0.723 0.927 0.057 1.708
4 0.722 0.935 0.063 1.719
5 0.705 0.920 0.153 1.777
6 0.707 0.933 0.151 1.792
7 0.724 0.937 0.059 1.720
8 0.706 0.915 0.147 1.768
9 0.723 0.945 0.060 1.729
10 0.706 0.916 0.147 1.769
11 0.628 0.945 0.476 2.050
12 0.724 0.930 0.058 1.711
13 0.722 0.934 0.062 1.718
14 0.724 0.924 0.057 1.705
15 0.722 0.921 0.060 1.704
16 0.708 0.919 0.147 1.774
17 0.707 0.924 0.155 1.785
18 0.723 0.929 0.057 1.709
19 0.706 0.917 0.148 1.771
20 0.724 0.922 0.056 1.702
21 0.706 0.914 0.147 1.767
22 0.723 0.927 0.057 1.708
23 0.722 0.928 0.061 1.711
24 0.723 0.927 0.057 1.707
25 0.722 0.931 0.062 1.715
26 0.712 0.903 0.133 1.748
27 0.708 0.930 0.150 1.788
28 0.723 0.950 0.061 1.735
29 0.706 0.914 0.147 1.767
30 0.723 0.942 0.060 1.725
31 0.706 0.917 0.148 1.770
32 0.724 0.928 0.057 1.709
33 0.722 0.934 0.063 1.719
34 0.724 0.927 0.057 1.708
35 0.722 0.926 0.061 1.708
36 0.708 0.943 0.155 1.806
37 0.707 0.900 0.140 1.746
38 0.722 0.935 0.059 1.716
39 0.706 0.917 0.148 1.770
40 0.722 0.926 0.057 1.705
41 0.706 0.915 0.147 1.768
42 0.631 0.969 0.500 2.101
43 1.243 2.948 0.006 4.198
44 1.248 2.931 0.009 4.188
45 1.247 2.931 0.009 4.187
46 1.247 2.930 0.009 4.187
47 1.247 2.937 0.009 4.193
48 1.252 2.938 0.012 4.203
49 1.247 2.930 0.009 4.187
50 1.247 2.931 0.009 4.187
51 1.247 2.945 0.011 4.202
52 1.249 2.930 0.009 4.188
53 1.247 2.931 0.009 4.187
54 1.247 2.931 0.009 4.187
55 1.247 2.932 0.009 4.189
56 1.237 2.964 0.005 4.207
57 1.247 2.931 0.009 4.187
58 1.247 2.931 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 0.139 0.006 0.000 0.145
63 0.159 0.006 0.000 0.166
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.156 0.006 0.000 0.163
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.138 0.006 0.000 0.144
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.165 0.010 0.001 0.176
74 0.995 2.052 0.018 3.065
75 1.474 3.745 0.005 5.225
76 1.476 3.745 0.006 5.227
77 1.475 3.754 0.006 5.235
78 1.474 3.747 0.005 5.225
79 1.471 3.786 0.010 5.267
80 1.494 3.632 0.009 5.135
--------------------------------------------------
tot 61.87 110.47 4.97 177.31
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): 718.581
User time (sec): 717.033
System time (sec): 1.548
Elapsed time (sec): 718.657
Maximum memory used (kb): 1590436.
Average memory used (kb): N/A
Minor page faults: 169906
Major page faults: 0
Voluntary context switches: 7535