./iterations/neb0_image06_iter14_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 11:09:04
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.37 3 2.37 19 2.38
2 0.849 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 23 2.36 3 2.36
5 0.858 0.542 0.437- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.306- 44 1.68 26 2.35 5 2.35 9 2.35
7 0.847 0.459 0.066- 13 2.34 16 2.36 9 2.36 30 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.331 0.658 0.522- 76 1.58 78 1.63 43 1.67 74 1.73
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.851 0.537 0.949- 55 1.69 17 2.33 7 2.36 37 2.36
17 0.100 0.540 0.826- 48 1.69 16 2.33 36 2.36 20 2.39
18 0.851 0.464 0.561- 2 2.37 20 2.37 40 2.37 5 2.39
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.691- 18 2.37 38 2.37 15 2.38 17 2.39
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.37 3 2.38 39 2.38
23 0.350 0.385 0.444- 25 2.35 32 2.35 4 2.36 38 2.37
24 0.599 0.308 0.192- 25 2.36 22 2.37 1 2.37 31 2.39
25 0.600 0.384 0.318- 30 2.33 23 2.35 2 2.35 24 2.36
26 0.352 0.539 0.433- 43 1.66 6 2.35 27 2.36 38 2.38
27 0.607 0.540 0.311- 52 1.68 26 2.36 5 2.36 30 2.37
28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.601 0.460 0.197- 25 2.33 7 2.36 28 2.37 27 2.37
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- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.351 0.537 0.951- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.599 0.540 0.823- 56 1.65 36 2.35 16 2.36 40 2.39
38 0.351 0.463 0.562- 23 2.37 40 2.37 20 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 0.601 0.465 0.691- 38 2.37 18 2.37 35 2.38 37 2.39
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.660 0.744- 75 1.60 77 1.60 56 1.63 74 1.75
43 0.347 0.592 0.523- 26 1.66 11 1.67
44 0.113 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.046- 62 1.01 36 1.68
48 0.120 0.602 0.770- 63 0.97 17 1.69
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.860 0.593 0.533- 66 0.98 5 1.66
52 0.615 0.591 0.210- 67 1.02 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.178 0.216- 69 1.00 31 1.69
55 0.863 0.590 0.044- 70 1.02 16 1.69
56 0.592 0.596 0.742- 42 1.63 37 1.65
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 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.067 0.627 0.713- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.949 0.621 0.528- 51 0.98
67 0.514 0.595 0.150- 52 1.02
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.02
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.441 0.750 0.650- 79 0.91
74 0.462 0.686 0.635- 11 1.73 42 1.75
75 0.800 0.678 0.720- 42 1.60
76 0.317 0.679 0.384- 11 1.58
77 0.546 0.681 0.877- 42 1.60
78 0.132 0.667 0.572- 11 1.63
79 0.434 0.785 0.662- 73 0.91
80 0.571 0.711 0.500-
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)
0.848934850 0.307550270 0.062931170
0.849495750 0.385246630 0.444444160
0.098818590 0.307334200 0.192474800
0.098995690 0.383401900 0.317699950
0.858375140 0.541886670 0.436942750
0.102773130 0.537493120 0.306234720
0.847422860 0.458885970 0.066399710
0.845273320 0.229660690 0.441989080
0.099301280 0.458460380 0.192047550
0.095117130 0.228908510 0.314031860
0.331208570 0.658095200 0.521634010
0.849328940 0.307974320 0.564959620
0.849275960 0.384221630 0.939032140
0.099075510 0.308861990 0.694066220
0.100090240 0.387236360 0.812706830
0.850557000 0.537164700 0.949058490
0.100273390 0.539937450 0.825767110
0.850903200 0.464137430 0.561439220
0.845312220 0.228888050 0.942457920
0.100141030 0.465222590 0.690618320
0.095421840 0.229965480 0.815072080
0.348939020 0.307556580 0.063044990
0.349621540 0.384727450 0.443618190
0.598987560 0.307707930 0.192409380
0.599954360 0.383824960 0.317871950
0.351733450 0.539096470 0.432900350
0.606732050 0.540209860 0.310984190
0.352544860 0.458695270 0.068038030
0.345106930 0.229358860 0.441817120
0.601080610 0.460244510 0.197479510
0.595235110 0.229210510 0.314125330
0.348610490 0.307650970 0.564896570
0.350417350 0.384297910 0.939535500
0.598925080 0.308275950 0.693223480
0.599751150 0.386323080 0.812214760
0.351477860 0.536912680 0.950947910
0.599412270 0.540315590 0.823236270
0.350758900 0.463099290 0.562410500
0.345363850 0.228897110 0.942611410
0.600906470 0.464648340 0.690915780
0.595274060 0.229636270 0.814966810
0.603975060 0.659802250 0.744195630
0.346652090 0.592363730 0.522798500
0.112529870 0.589665230 0.210509500
0.334263480 0.177947320 0.540752060
0.084005750 0.177188600 0.215963790
0.363084580 0.589236670 0.046395580
0.120196930 0.601831960 0.769785270
0.334184820 0.177340870 0.041089640
0.084383910 0.179255640 0.714225820
0.860377170 0.593148630 0.532589570
0.615404060 0.590710550 0.210376090
0.834077330 0.178333030 0.541142870
0.584386250 0.177548870 0.215878030
0.862633400 0.589836780 0.043683140
0.592372880 0.595548770 0.742354770
0.834278040 0.177347220 0.040975140
0.584171780 0.178783190 0.714523210
0.012570380 0.593822130 0.150030390
0.933307050 0.175075080 0.601334250
0.183031900 0.173680920 0.155837450
0.262553240 0.593740970 0.106410070
0.067349000 0.626882060 0.713317050
0.933253740 0.173834510 0.101160610
0.183867810 0.175596580 0.654367190
0.948741610 0.621268660 0.528247740
0.514062500 0.594520780 0.150422850
0.433326900 0.174620410 0.601019660
0.683365920 0.173994480 0.155714870
0.762938180 0.593804570 0.104968450
0.433247920 0.173883020 0.101204870
0.683537290 0.175361490 0.654477060
0.440762480 0.749898340 0.649661840
0.461676060 0.686285610 0.634636240
0.800058020 0.678451490 0.720072020
0.316874710 0.678927090 0.384149510
0.545895950 0.680996720 0.877061150
0.132194140 0.666633180 0.572059890
0.434300670 0.785410650 0.662069700
0.571221180 0.710633150 0.499534100
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)
0.84893485 0.30755027 0.06293117
0.84949575 0.38524663 0.44444416
0.09881859 0.30733420 0.19247480
0.09899569 0.38340190 0.31769995
0.85837514 0.54188667 0.43694275
0.10277313 0.53749312 0.30623472
0.84742286 0.45888597 0.06639971
0.84527332 0.22966069 0.44198908
0.09930128 0.45846038 0.19204755
0.09511713 0.22890851 0.31403186
0.33120857 0.65809520 0.52163401
0.84932894 0.30797432 0.56495962
0.84927596 0.38422163 0.93903214
0.09907551 0.30886199 0.69406622
0.10009024 0.38723636 0.81270683
0.85055700 0.53716470 0.94905849
0.10027339 0.53993745 0.82576711
0.85090320 0.46413743 0.56143922
0.84531222 0.22888805 0.94245792
0.10014103 0.46522259 0.69061832
0.09542184 0.22996548 0.81507208
0.34893902 0.30755658 0.06304499
0.34962154 0.38472745 0.44361819
0.59898756 0.30770793 0.19240938
0.59995436 0.38382496 0.31787195
0.35173345 0.53909647 0.43290035
0.60673205 0.54020986 0.31098419
0.35254486 0.45869527 0.06803803
0.34510693 0.22935886 0.44181712
0.60108061 0.46024451 0.19747951
0.59523511 0.22921051 0.31412533
0.34861049 0.30765097 0.56489657
0.35041735 0.38429791 0.93953550
0.59892508 0.30827595 0.69322348
0.59975115 0.38632308 0.81221476
0.35147786 0.53691268 0.95094791
0.59941227 0.54031559 0.82323627
0.35075890 0.46309929 0.56241050
0.34536385 0.22889711 0.94261141
0.60090647 0.46464834 0.69091578
0.59527406 0.22963627 0.81496681
0.60397506 0.65980225 0.74419563
0.34665209 0.59236373 0.52279850
0.11252987 0.58966523 0.21050950
0.33426348 0.17794732 0.54075206
0.08400575 0.17718860 0.21596379
0.36308458 0.58923667 0.04639558
0.12019693 0.60183196 0.76978527
0.33418482 0.17734087 0.04108964
0.08438391 0.17925564 0.71422582
0.86037717 0.59314863 0.53258957
0.61540406 0.59071055 0.21037609
0.83407733 0.17833303 0.54114287
0.58438625 0.17754887 0.21587803
0.86263340 0.58983678 0.04368314
0.59237288 0.59554877 0.74235477
0.83427804 0.17734722 0.04097514
0.58417178 0.17878319 0.71452321
0.01257038 0.59382213 0.15003039
0.93330705 0.17507508 0.60133425
0.18303190 0.17368092 0.15583745
0.26255324 0.59374097 0.10641007
0.06734900 0.62688206 0.71331705
0.93325374 0.17383451 0.10116061
0.18386781 0.17559658 0.65436719
0.94874161 0.62126866 0.52824774
0.51406250 0.59452078 0.15042285
0.43332690 0.17462041 0.60101966
0.68336592 0.17399448 0.15571487
0.76293818 0.59380457 0.10496845
0.43324792 0.17388302 0.10120487
0.68353729 0.17536149 0.65447706
0.44076248 0.74989834 0.64966184
0.46167606 0.68628561 0.63463624
0.80005802 0.67845149 0.72007202
0.31687471 0.67892709 0.38414951
0.54589595 0.68099672 0.87706115
0.13219414 0.66663318 0.57205989
0.43430067 0.78541065 0.66206970
0.57122118 0.71063315 0.49953410
position of ions in cartesian coordinates (Angst):
6.50547265 7.78907965 0.68200145
6.50977088 9.75683320 4.81655692
0.75725674 7.78360742 2.08589945
0.75861387 9.71011320 3.44299696
6.57781454 13.72393018 4.73526219
0.78756077 13.61265826 3.31874528
6.49388612 11.62183785 0.71959092
6.47741398 5.81643257 4.78995058
0.76095564 11.61105928 2.08126923
0.72889208 5.79738271 3.40324492
2.53808439 16.66705065 5.65308339
6.50849260 7.79981922 6.12261429
6.50808661 9.73087385 10.17653545
0.75922554 7.82230053 7.52177608
0.76700152 9.80722550 8.80751522
6.51790335 13.60434063 10.28519361
0.76840501 13.67456385 8.94905287
6.52055631 11.75483738 6.08446280
6.47771207 5.79686453 10.21366152
0.76739073 11.78232036 7.48441029
0.73122710 5.82415174 8.83314805
2.67395460 7.78923946 0.68323495
2.67918482 9.74368434 4.80760567
4.59010157 7.79307258 2.08519048
4.59751026 9.72082770 3.44486097
2.69536860 13.65326502 4.69145365
4.64944837 13.68146296 3.37021652
2.70158652 11.61700815 0.73734582
2.64458892 5.80878836 4.78808700
4.60614082 11.65624451 2.14013679
4.56134617 5.80503122 3.40425787
2.67143705 7.79163000 6.12193100
2.68528319 9.73280573 10.18199049
4.58962278 7.80745836 7.51264309
4.59595304 9.78409559 8.80218253
2.69340999 13.59795792 10.30566975
4.59335617 13.68414070 8.92162550
2.68790053 11.72854524 6.09498882
2.64655772 5.79709399 10.21532493
4.60480637 11.76777679 7.48763395
4.56164465 5.81581410 8.83200721
4.62832128 16.71028374 8.06504153
2.65642963 15.00232230 5.66570327
0.86232765 14.93397955 2.28134618
2.56149447 4.50672942 5.86027067
0.64374446 4.48751392 2.34045574
2.78235344 14.92312575 0.50280096
0.92108109 15.24211659 8.34236312
2.56089169 4.49137034 0.44529911
0.64664234 4.53986419 7.74025091
6.59315629 15.02220083 5.77181164
4.71590285 14.96045353 2.27990039
6.39161799 4.51649798 5.86450598
4.47821027 4.49663819 2.33952634
6.61044601 14.93832426 0.47340555
4.53941262 15.08298726 8.04509165
6.39315605 4.49153116 0.44405825
4.47656677 4.52789883 7.74347380
0.09632808 15.03925803 1.62591834
7.15202525 4.43398649 6.51681561
1.40259175 4.39867772 1.68885096
2.01197173 15.03720255 1.15319360
0.51610212 15.87654043 7.73040233
7.15161673 4.40256757 1.09630383
1.40899741 4.44719410 7.09154737
7.27030183 15.73437434 5.72475810
3.93931234 15.05695218 1.63017154
3.32062737 4.42247143 6.51340632
5.23670138 4.40661900 1.68752253
5.84647157 15.03881330 1.13757038
3.32002214 4.40379614 1.09678349
5.23801461 4.44124017 7.09273806
3.37760696 18.99207534 7.04055427
3.53786982 17.38100662 6.87771794
6.13092461 17.18259813 7.80360770
2.42824259 17.19464327 4.16312812
4.18325525 17.24705913 9.50493972
1.01301691 16.88328524 6.19956176
3.32808946 19.89146720 7.17502148
4.37732502 17.99763728 5.41358092
--------------------------------------------------------------------------------------------------------
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 810221. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9206. 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 2356
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2093795E+04 (-0.1160976E+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 = 23376.91097332
-Hartree energ DENC = -37556.38371193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02160233
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01867800
eigenvalues EBANDS = -536.85968669
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2093.79520792 eV
energy without entropy = 2093.77652992 energy(sigma->0) = 2093.78898192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2232754E+04 (-0.2143827E+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 = 23376.91097332
-Hartree energ DENC = -37556.38371193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02160233
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00434729
eigenvalues EBANDS = -2769.59965703
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.95909313 eV
energy without entropy = -138.96344042 energy(sigma->0) = -138.96054222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.3237660E+03 (-0.3191088E+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 = 23376.91097332
-Hartree energ DENC = -37556.38371193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02160233
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02928742
eigenvalues EBANDS = -3093.33200289
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.72507370 eV
energy without entropy = -462.69578628 energy(sigma->0) = -462.71531123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1279853E+02 (-0.1275494E+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 = 23376.91097332
-Hartree energ DENC = -37556.38371193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02160233
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03105032
eigenvalues EBANDS = -3106.12876617
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.52359988 eV
energy without entropy = -475.49254956 energy(sigma->0) = -475.51324978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4510411E+00 (-0.4507569E+00)
number of electron 325.9999967 magnetization
augmentation part 12.2584929 magnetization
Broyden mixing:
rms(total) = 0.42844E+01 rms(broyden)= 0.42810E+01
rms(prec ) = 0.44842E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23376.91097332
-Hartree energ DENC = -37556.38371193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02160233
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03109518
eigenvalues EBANDS = -3106.57976238
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.97464095 eV
energy without entropy = -475.94354577 energy(sigma->0) = -475.96427589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2661930E+02 (-0.1584856E+02)
number of electron 325.9999930 magnetization
augmentation part 8.8837393 magnetization
Broyden mixing:
rms(total) = 0.31092E+01 rms(broyden)= 0.31063E+01
rms(prec ) = 0.32952E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7448
0.7448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23376.91097332
-Hartree energ DENC = -37964.16260657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.62301904
PAW double counting = 19860.52525771 -19191.74765784
entropy T*S EENTRO = 0.02833125
eigenvalues EBANDS = -2692.41453417
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.35534303 eV
energy without entropy = -449.38367428 energy(sigma->0) = -449.36478678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.1246731E+01 (-0.1016106E+02)
number of electron 326.0000001 magnetization
augmentation part 9.3927650 magnetization
Broyden mixing:
rms(total) = 0.17602E+01 rms(broyden)= 0.17574E+01
rms(prec ) = 0.18896E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8741
1.2177 0.5306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23376.91097332
-Hartree energ DENC = -37986.07535072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.91489977
PAW double counting = 25161.64305663 -24492.01713987
entropy T*S EENTRO = -0.01409196
eigenvalues EBANDS = -2671.35283346
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.10861208 eV
energy without entropy = -448.09452012 energy(sigma->0) = -448.10391476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.2426233E+01 (-0.1289737E+01)
number of electron 325.9999984 magnetization
augmentation part 9.0715819 magnetization
Broyden mixing:
rms(total) = 0.10027E+01 rms(broyden)= 0.99848E+00
rms(prec ) = 0.10397E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9711
1.4175 1.0330 0.4629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23376.91097332
-Hartree energ DENC = -38030.49224894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.03108266
PAW double counting = 30096.49686589 -29427.23609956
entropy T*S EENTRO = 0.00360694
eigenvalues EBANDS = -2628.27843345
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68237894 eV
energy without entropy = -445.68598587 energy(sigma->0) = -445.68358125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.5620313E+00 (-0.5901386E+00)
number of electron 325.9999967 magnetization
augmentation part 8.9974049 magnetization
Broyden mixing:
rms(total) = 0.71931E+00 rms(broyden)= 0.71796E+00
rms(prec ) = 0.75474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9693
1.5638 0.5183 0.8975 0.8975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23376.91097332
-Hartree energ DENC = -38048.94771391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.29811834
PAW double counting = 33001.89509487 -32332.79593609
entropy T*S EENTRO = 0.00396829
eigenvalues EBANDS = -2611.36672670
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.12034767 eV
energy without entropy = -445.12431596 energy(sigma->0) = -445.12167043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.4408942E+00 (-0.1889387E+00)
number of electron 325.9999980 magnetization
augmentation part 9.2294521 magnetization
Broyden mixing:
rms(total) = 0.27184E+00 rms(broyden)= 0.26963E+00
rms(prec ) = 0.28787E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0622
2.0648 1.0923 1.0923 0.5308 0.5308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23376.91097332
-Hartree energ DENC = -38058.82263486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.22236242
PAW double counting = 33747.60893470 -33078.11382708
entropy T*S EENTRO = -0.02503954
eigenvalues EBANDS = -2602.34209669
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.67945351 eV
energy without entropy = -444.65441397 energy(sigma->0) = -444.67110700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.5165490E-01 (-0.8891142E-01)
number of electron 325.9999987 magnetization
augmentation part 9.3299656 magnetization
Broyden mixing:
rms(total) = 0.37010E+00 rms(broyden)= 0.36826E+00
rms(prec ) = 0.41189E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0977
2.2945 1.0778 1.0778 1.0247 0.4907 0.6204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23376.91097332
-Hartree energ DENC = -38075.31069610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.82396584
PAW double counting = 34590.53786796 -33921.05209459
entropy T*S EENTRO = -0.06203848
eigenvalues EBANDS = -2587.46096057
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.73110841 eV
energy without entropy = -444.66906993 energy(sigma->0) = -444.71042891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.1035307E+00 (-0.1986290E+00)
number of electron 325.9999975 magnetization
augmentation part 9.0826672 magnetization
Broyden mixing:
rms(total) = 0.32748E+00 rms(broyden)= 0.32401E+00
rms(prec ) = 0.35959E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0728
2.4260 1.5393 0.9540 0.9540 0.5939 0.5939 0.4481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23376.91097332
-Hartree energ DENC = -38078.01786405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44185790
PAW double counting = 34955.66499017 -34286.31910653
entropy T*S EENTRO = 0.01618503
eigenvalues EBANDS = -2585.41354920
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83463915 eV
energy without entropy = -444.85082418 energy(sigma->0) = -444.84003416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.1230040E+00 (-0.1161734E-01)
number of electron 325.9999975 magnetization
augmentation part 9.0842532 magnetization
Broyden mixing:
rms(total) = 0.25643E+00 rms(broyden)= 0.25638E+00
rms(prec ) = 0.28651E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1061
2.3084 2.3084 0.9300 0.9300 0.4841 0.6270 0.6304 0.6304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23376.91097332
-Hartree energ DENC = -38081.65750295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64253102
PAW double counting = 34905.86452497 -34236.41777391
entropy T*S EENTRO = 0.00230301
eigenvalues EBANDS = -2581.93856487
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.71163520 eV
energy without entropy = -444.71393820 energy(sigma->0) = -444.71240287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.6130843E-01 (-0.8974101E-02)
number of electron 325.9999979 magnetization
augmentation part 9.1674077 magnetization
Broyden mixing:
rms(total) = 0.50365E-01 rms(broyden)= 0.48019E-01
rms(prec ) = 0.52840E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0884
2.3804 2.3804 0.9415 0.9415 0.4777 0.6917 0.6917 0.6451 0.6451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23376.91097332
-Hartree energ DENC = -38081.70506584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55601951
PAW double counting = 34658.72070443 -33989.17674407
entropy T*S EENTRO = -0.02598987
eigenvalues EBANDS = -2581.81209846
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.65032676 eV
energy without entropy = -444.62433690 energy(sigma->0) = -444.64166347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1309397E-01 (-0.1941070E-02)
number of electron 325.9999979 magnetization
augmentation part 9.1679902 magnetization
Broyden mixing:
rms(total) = 0.63030E-01 rms(broyden)= 0.63025E-01
rms(prec ) = 0.71109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1461
2.6048 2.6048 0.9892 0.9892 0.9053 0.9053 0.4800 0.6937 0.6445 0.6445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23376.91097332
-Hartree energ DENC = -38081.85874111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58915675
PAW double counting = 34622.96122900 -33953.41118142
entropy T*S EENTRO = -0.02601782
eigenvalues EBANDS = -2581.71071366
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.66342073 eV
energy without entropy = -444.63740292 energy(sigma->0) = -444.65474813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2312
total energy-change (2. order) :-0.4272145E-02 (-0.1186736E-01)
number of electron 325.9999981 magnetization
augmentation part 9.2094362 magnetization
Broyden mixing:
rms(total) = 0.67069E-01 rms(broyden)= 0.66281E-01
rms(prec ) = 0.75130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1590
2.7531 2.4568 1.2487 1.2487 0.9701 0.9701 0.6423 0.6423 0.4818 0.6675
0.6675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23376.91097332
-Hartree energ DENC = -38082.80953003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.60730317
PAW double counting = 34526.36119214 -33856.78553205
entropy T*S EENTRO = -0.01974321
eigenvalues EBANDS = -2580.81423043
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.66769288 eV
energy without entropy = -444.64794966 energy(sigma->0) = -444.66111181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2910725E-02 (-0.8588770E-03)
number of electron 325.9999980 magnetization
augmentation part 9.1920227 magnetization
Broyden mixing:
rms(total) = 0.10885E-01 rms(broyden)= 0.10532E-01
rms(prec ) = 0.12684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1466
2.7617 2.4164 1.3142 1.3142 0.9332 0.9332 0.8267 0.8267 0.4811 0.6906
0.6303 0.6303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23376.91097332
-Hartree energ DENC = -38082.95192336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65005915
PAW double counting = 34553.52790157 -33883.97052239
entropy T*S EENTRO = -0.02073896
eigenvalues EBANDS = -2580.69240569
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.66478215 eV
energy without entropy = -444.64404319 energy(sigma->0) = -444.65786917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1854241E-02 (-0.1491999E-03)
number of electron 325.9999980 magnetization
augmentation part 9.1943271 magnetization
Broyden mixing:
rms(total) = 0.18088E-01 rms(broyden)= 0.18082E-01
rms(prec ) = 0.21134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1679
2.8617 2.4694 1.4396 1.4396 1.0869 1.0869 0.8845 0.8845 0.6352 0.6352
0.4817 0.6385 0.6385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23376.91097332
-Hartree energ DENC = -38082.98112731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65343428
PAW double counting = 34556.46367988 -33886.90568827
entropy T*S EENTRO = -0.02004213
eigenvalues EBANDS = -2580.66974037
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.66663639 eV
energy without entropy = -444.64659427 energy(sigma->0) = -444.65995568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) :-0.9856580E-03 (-0.1215872E-03)
number of electron 325.9999980 magnetization
augmentation part 9.1883222 magnetization
Broyden mixing:
rms(total) = 0.34164E-02 rms(broyden)= 0.31134E-02
rms(prec ) = 0.47541E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2487
3.0263 2.6569 1.7089 1.5884 1.5884 1.0296 1.0296 0.8828 0.8828 0.6384
0.6384 0.4815 0.6653 0.6653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23376.91097332
-Hartree energ DENC = -38082.90971263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66354507
PAW double counting = 34556.03009058 -33886.47351183
entropy T*S EENTRO = -0.02137736
eigenvalues EBANDS = -2580.74950341
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.66762205 eV
energy without entropy = -444.64624469 energy(sigma->0) = -444.66049627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2397058E-02 (-0.4465469E-04)
number of electron 325.9999980 magnetization
augmentation part 9.1886195 magnetization
Broyden mixing:
rms(total) = 0.30456E-02 rms(broyden)= 0.30417E-02
rms(prec ) = 0.38120E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2648
3.2191 2.5625 2.3458 1.4707 1.4707 1.0942 1.0942 0.8937 0.8937 0.6376
0.6376 0.4815 0.8514 0.6597 0.6597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23376.91097332
-Hartree energ DENC = -38082.75925945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66548277
PAW double counting = 34552.74796896 -33883.19205297
entropy T*S EENTRO = -0.02129439
eigenvalues EBANDS = -2580.90371155
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.67001911 eV
energy without entropy = -444.64872472 energy(sigma->0) = -444.66292098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.5643108E-03 (-0.2628332E-04)
number of electron 325.9999980 magnetization
augmentation part 9.1869965 magnetization
Broyden mixing:
rms(total) = 0.39192E-02 rms(broyden)= 0.38932E-02
rms(prec ) = 0.46316E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2430
3.4246 2.6259 2.3619 1.5076 1.5076 1.1020 1.1020 0.9090 0.9090 0.6381
0.6381 0.8641 0.6709 0.6709 0.4809 0.4756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23376.91097332
-Hartree energ DENC = -38082.65666696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66685554
PAW double counting = 34555.12075192 -33885.56660891
entropy T*S EENTRO = -0.02167360
eigenvalues EBANDS = -2581.00608895
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.67058342 eV
energy without entropy = -444.64890982 energy(sigma->0) = -444.66335889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.5152538E-03 (-0.7894517E-05)
number of electron 325.9999980 magnetization
augmentation part 9.1863955 magnetization
Broyden mixing:
rms(total) = 0.56477E-02 rms(broyden)= 0.56407E-02
rms(prec ) = 0.64473E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3173
4.3410 2.5265 2.5265 1.6339 1.6339 1.2060 1.2060 0.8970 0.8970 0.6372
0.6372 0.8700 0.8700 0.4815 0.7212 0.6546 0.6546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23376.91097332
-Hartree energ DENC = -38082.53767262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66571923
PAW double counting = 34553.63911242 -33884.08434933
entropy T*S EENTRO = -0.02184735
eigenvalues EBANDS = -2581.12490855
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.67109867 eV
energy without entropy = -444.64925133 energy(sigma->0) = -444.66381623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.4948493E-03 (-0.9354726E-05)
number of electron 325.9999980 magnetization
augmentation part 9.1872507 magnetization
Broyden mixing:
rms(total) = 0.30845E-02 rms(broyden)= 0.30818E-02
rms(prec ) = 0.35239E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3951
5.3834 2.6252 2.3177 2.1465 1.6378 1.3726 1.3726 0.9037 0.9037 0.6375
0.6375 0.4815 0.9040 0.9040 0.7887 0.7887 0.6534 0.6534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23376.91097332
-Hartree energ DENC = -38082.39888231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66469668
PAW double counting = 34550.62660737 -33881.07009865
entropy T*S EENTRO = -0.02169675
eigenvalues EBANDS = -2581.26506741
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.67159352 eV
energy without entropy = -444.64989678 energy(sigma->0) = -444.66436128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.2293282E-03 (-0.1897136E-04)
number of electron 325.9999980 magnetization
augmentation part 9.1889669 magnetization
Broyden mixing:
rms(total) = 0.25749E-02 rms(broyden)= 0.25426E-02
rms(prec ) = 0.28256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3943
5.5711 2.5538 2.5538 1.9165 1.9165 1.1480 1.1480 1.0974 1.0974 0.6375
0.6375 0.8833 0.8833 0.9866 0.4815 0.8668 0.7980 0.6570 0.6570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23376.91097332
-Hartree energ DENC = -38082.25152988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66142437
PAW double counting = 34549.47744831 -33879.91966974
entropy T*S EENTRO = -0.02134102
eigenvalues EBANDS = -2581.41100242
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.67182285 eV
energy without entropy = -444.65048183 energy(sigma->0) = -444.66470918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.3510360E-04 (-0.1987651E-05)
number of electron 325.9999980 magnetization
augmentation part 9.1888982 magnetization
Broyden mixing:
rms(total) = 0.18059E-02 rms(broyden)= 0.18056E-02
rms(prec ) = 0.20144E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3684
5.4918 2.6293 2.6293 2.0866 1.4238 1.4238 1.3198 1.2439 0.9849 0.9849
0.9024 0.9024 0.6376 0.6376 0.4815 0.8328 0.6539 0.6539 0.7234 0.7234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23376.91097332
-Hartree energ DENC = -38082.21974211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66206012
PAW double counting = 34551.42334694 -33881.86630652
entropy T*S EENTRO = -0.02139354
eigenvalues EBANDS = -2581.44267038
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.67185796 eV
energy without entropy = -444.65046442 energy(sigma->0) = -444.66472678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1522573E-04 (-0.3001887E-06)
number of electron 325.9999980 magnetization
augmentation part 9.1888631 magnetization
Broyden mixing:
rms(total) = 0.16255E-02 rms(broyden)= 0.16255E-02
rms(prec ) = 0.18301E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4932
6.8158 2.8525 2.8525 2.4324 1.7724 1.7724 1.2847 1.2847 1.0372 1.0372
0.9083 0.9083 0.6375 0.6375 0.4815 0.8606 0.8606 0.8054 0.8054 0.6553
0.6553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23376.91097332
-Hartree energ DENC = -38082.20572346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66230323
PAW double counting = 34552.09655431 -33882.53955066
entropy T*S EENTRO = -0.02140035
eigenvalues EBANDS = -2581.45690378
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.67187318 eV
energy without entropy = -444.65047283 energy(sigma->0) = -444.66473973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.3607523E-04 (-0.5948363E-06)
number of electron 325.9999980 magnetization
augmentation part 9.1885719 magnetization
Broyden mixing:
rms(total) = 0.89147E-03 rms(broyden)= 0.89045E-03
rms(prec ) = 0.10201E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4884
7.3011 3.0259 2.6939 2.0941 1.8706 1.8706 1.2968 1.2968 1.0884 1.0884
0.6375 0.6375 0.9036 0.9036 0.9589 0.9589 0.4815 0.8326 0.6552 0.6552
0.7471 0.7471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23376.91097332
-Hartree energ DENC = -38082.15705390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66329595
PAW double counting = 34553.86622298 -33884.30971579
entropy T*S EENTRO = -0.02144540
eigenvalues EBANDS = -2581.50606063
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.67190926 eV
energy without entropy = -444.65046386 energy(sigma->0) = -444.66476079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.8577255E-05 (-0.4498474E-06)
number of electron 325.9999980 magnetization
augmentation part 9.1885719 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23376.91097332
-Hartree energ DENC = -38082.13235757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66328267
PAW double counting = 34554.27348042 -33884.71715604
entropy T*S EENTRO = -0.02151277
eigenvalues EBANDS = -2581.53050206
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.67191783 eV
energy without entropy = -444.65040506 energy(sigma->0) = -444.66474691
--------------------------------------------------------------------------------------------------------
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)
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6 -89.7381 7 -89.4379 8 -89.9201 9 -89.4530 10 -89.9127
11 -91.1939 12 -89.5443 13 -89.5907 14 -89.5595 15 -89.6537
16 -89.6846 17 -89.7630 18 -89.5669 19 -89.9052 20 -89.5896
21 -89.9161 22 -89.5685 23 -89.6217 24 -89.5728 25 -89.5738
26 -89.8763 27 -89.7705 28 -89.4254 29 -89.9220 30 -89.4499
31 -89.9161 32 -89.5470 33 -89.5956 34 -89.5513 35 -89.6365
36 -89.6740 37 -89.9082 38 -89.6004 39 -89.9052 40 -89.6185
41 -89.9167 42 -91.0113 43 -76.5979 44 -76.5997 45 -76.7114
46 -76.7138 47 -76.4872 48 -76.0181 49 -76.7140 50 -76.7145
51 -76.3915 52 -76.5880 53 -76.7074 54 -76.7142 55 -76.5303
56 -76.7676 57 -76.7148 58 -76.7080 59 -39.7568 60 -40.0208
61 -40.0513 62 -39.6544 63 -40.1801 64 -40.0486 65 -40.0230
66 -40.2938 67 -39.6795 68 -40.0291 69 -40.0487 70 -39.6666
71 -40.0508 72 -40.0175 73 -39.4123 74 -69.8995 75 -81.1509
76 -81.0127 77 -80.9563 78 -81.4328 79 -78.5328 80 -79.9993
E-fermi : -0.5167 XC(G=0): -5.5253 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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200 3.3660 -0.00000
201 3.4096 -0.00000
202 3.4354 -0.00000
203 3.4566 -0.00000
204 3.4655 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -25.4781 2.00000
3 -25.0978 2.00000
4 -24.9572 2.00000
5 -23.3510 2.00000
6 -23.0826 2.00000
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10 -21.2574 2.00000
11 -21.1916 2.00000
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13 -20.8300 2.00000
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20 -20.3645 2.00000
21 -20.3331 2.00000
22 -20.1282 2.00000
23 -16.1209 2.00000
24 -11.5775 2.00000
25 -11.5724 2.00000
26 -10.9787 2.00000
27 -10.9646 2.00000
28 -10.8463 2.00000
29 -10.6972 2.00000
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31 -10.5718 2.00000
32 -10.5611 2.00000
33 -10.4287 2.00000
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35 -10.3110 2.00000
36 -10.1676 2.00000
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39 -10.0249 2.00000
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66 -7.1986 2.00000
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70 -6.6448 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 4 : 0.5000 0.0000 0.5000
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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
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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 29440.14630-35025.31463 28962.01367 161.63819 -55.17398 0.02870
Hartree 33889.10693-28725.52642 32918.40416 84.65367 -28.02879 16.04253
E(xc) -1328.26638 -1329.18753 -1327.18653 0.30668 -0.12166 -0.09804
Local -67596.72173 59489.41784-66099.80703 -242.59748 71.59802 -26.02251
n-local 897.08902 902.94357 910.11275 0.98840 -1.82548 1.01576
augment -22.76596 -20.28610 -24.78078 -0.62488 1.16816 1.89683
Kinetic 4574.64260 4544.13389 4494.90977 -5.67787 13.57537 6.21259
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2125608 -19.2627329 -21.7773379 -1.3132930 1.1916332 -0.9241424
in kB -1.6854341 -14.6735254 -16.5890438 -1.0004104 0.9077352 -0.7039721
external PRESSURE = -10.9826677 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
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.834E+00 0.465E+01 -.191E-04 0.348E-03 0.106E-04
0.655E+01 -.477E+02 -.142E+01 -.600E+01 0.358E+02 -.287E+00 -.501E+00 0.931E+01 0.142E+01 -.181E-04 0.204E-03 -.224E-04
0.434E+02 -.497E+03 -.864E+02 -.509E+02 0.508E+03 0.935E+02 0.757E+01 -.119E+02 -.780E+01 -.599E-03 -.596E-03 -.247E-04
-.210E+03 -.782E+03 -.813E+02 0.254E+03 0.798E+03 0.734E+02 -.443E+02 -.158E+02 0.796E+01 0.370E-03 -.151E-02 -.383E-03
0.621E+02 -.775E+03 0.361E+03 -.648E+02 0.793E+03 -.407E+03 0.252E+01 -.181E+02 0.463E+02 0.512E-03 -.171E-02 -.524E-03
0.522E+02 -.793E+03 -.330E+03 -.660E+02 0.810E+03 0.373E+03 0.139E+02 -.171E+02 -.435E+02 -.146E-03 -.653E-03 0.107E-02
0.188E+03 -.749E+03 0.213E+01 -.224E+03 0.760E+03 0.110E+02 0.361E+02 -.106E+02 -.133E+02 -.510E-03 -.179E-02 -.765E-03
0.430E+02 -.877E+03 -.721E+02 -.460E+02 0.933E+03 0.801E+02 0.268E+01 -.528E+02 -.748E+01 0.253E-03 0.766E-03 -.417E-03
-.210E+03 -.835E+03 0.270E+03 0.222E+03 0.846E+03 -.282E+03 -.113E+02 -.115E+02 0.126E+02 0.989E-03 0.924E-03 -.382E-02
-----------------------------------------------------------------------------------------------
-.928E+02 0.458E+02 0.370E+02 0.114E-12 -.205E-11 0.568E-13 0.929E+02 -.457E+02 -.369E+02 0.878E-03 -.278E-01 -.431E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50547 7.78908 0.68200 0.001833 0.001201 -0.017438
6.50977 9.75683 4.81656 -0.000027 -0.005965 0.003410
0.75726 7.78361 2.08590 0.002385 -0.005956 0.016346
0.75861 9.71011 3.44300 -0.006374 0.000919 -0.010385
6.57781 13.72393 4.73526 -0.061872 -0.016761 0.054630
0.78756 13.61266 3.31875 0.019970 -0.064639 0.040634
6.49389 11.62184 0.71959 0.003727 -0.018440 -0.016690
6.47741 5.81643 4.78995 0.003795 -0.000452 0.020076
0.76096 11.61106 2.08127 -0.009489 0.016372 -0.007269
0.72889 5.79738 3.40324 0.001489 0.000628 -0.021916
2.53808 16.66705 5.65308 0.078311 -0.908531 0.575449
6.50849 7.79982 6.12261 0.003549 -0.007481 -0.016086
6.50809 9.73087 10.17654 0.006003 0.013426 0.021891
0.75923 7.82230 7.52178 0.000592 -0.013050 0.015104
0.76700 9.80723 8.80752 -0.010433 -0.037753 0.007813
6.51790 13.60434 10.28519 -0.074523 -0.007225 0.035935
0.76841 13.67456 8.94905 0.084025 1.428861 -0.620173
6.52056 11.75484 6.08446 -0.007822 0.005938 -0.020160
6.47771 5.79686 10.21366 0.002860 0.002729 0.017338
0.76739 11.78232 7.48441 -0.011955 0.014923 0.050545
0.73123 5.82415 8.83315 0.002037 -0.000812 -0.020984
2.67395 7.78924 0.68323 0.002788 -0.003192 -0.016307
2.67918 9.74368 4.80761 -0.004735 0.018097 0.017194
4.59010 7.79307 2.08519 0.003404 0.000927 0.025424
4.59751 9.72083 3.44486 0.006784 -0.028398 0.013814
2.69537 13.65327 4.69145 0.102502 0.117171 0.002876
4.64945 13.68146 3.37022 -0.018121 -0.095801 -0.004885
2.70159 11.61701 0.73735 -0.005610 0.024407 -0.026588
2.64459 5.80879 4.78809 0.000516 0.007695 0.026433
4.60614 11.65624 2.14014 0.022452 -0.047335 -0.071588
4.56135 5.80503 3.40426 0.001712 0.007458 -0.025925
2.67144 7.79163 6.12193 0.004050 -0.002489 -0.029112
2.68528 9.73281 10.18199 -0.006458 0.011499 0.027019
4.58962 7.80746 7.51264 0.000408 0.001321 0.026502
4.59595 9.78410 8.80218 0.002441 0.010503 -0.025960
2.69341 13.59796 10.30567 -0.041153 -0.021429 0.032754
4.59336 13.68414 8.92163 -0.049762 -0.302051 0.137318
2.68790 11.72855 6.09499 -0.006188 0.069131 -0.016783
2.64656 5.79709 10.21532 0.002034 0.000860 0.016184
4.60481 11.76778 7.48763 0.011174 0.013160 0.081972
4.56164 5.81581 8.83201 0.002467 -0.001151 -0.023823
4.62832 16.71028 8.06504 -0.093930 -0.048526 -0.224995
2.65643 15.00232 5.66570 0.171061 1.014156 -0.239323
0.86233 14.93398 2.28135 -0.069584 0.086269 -0.071351
2.56149 4.50673 5.86027 0.002848 0.000555 -0.009178
0.64374 4.48751 2.34046 -0.000530 -0.003120 0.008390
2.78235 14.92313 0.50280 -0.033359 0.005147 0.067290
0.92108 15.24212 8.34236 0.520884 -1.167247 0.780416
2.56089 4.49137 0.44530 -0.001035 -0.006028 -0.008978
0.64664 4.53986 7.74025 -0.000244 -0.006148 0.006661
6.59316 15.02220 5.77181 0.075286 0.090872 -0.054678
4.71590 14.96045 2.27990 -0.109425 0.079681 -0.020175
6.39162 4.51650 5.86451 0.001743 -0.002432 -0.010096
4.47821 4.49664 2.33953 0.000739 0.000024 0.009302
6.61045 14.93832 0.47341 -0.119579 0.024254 0.120807
4.53941 15.08299 8.04509 0.109925 0.449819 0.003803
6.39316 4.49153 0.44406 -0.000554 -0.004041 -0.009709
4.47657 4.52790 7.74347 0.001091 -0.008306 0.008716
0.09633 15.03926 1.62592 0.045181 -0.036918 0.032121
7.15203 4.43399 6.51682 0.001989 0.009550 -0.001149
1.40259 4.39868 1.68885 0.002016 0.008129 -0.000646
2.01197 15.03720 1.15319 0.083041 -0.031402 -0.094872
0.51610 15.87654 7.73040 -0.379433 -0.307618 -0.024475
7.15162 4.40257 1.09630 0.002681 0.005959 -0.000443
1.40900 4.44719 7.09155 0.001346 0.007189 -0.000771
7.27030 15.73437 5.72476 -0.229606 -0.179582 -0.137275
3.93931 15.05695 1.63017 0.066544 -0.060254 0.094599
3.32063 4.42247 6.51341 0.003950 0.010914 -0.002431
5.23670 4.40662 1.68752 0.002101 0.009317 0.000026
5.84647 15.03881 1.13757 0.110876 -0.014523 -0.110549
3.32002 4.40380 1.09678 0.000837 0.007780 0.001094
5.23801 4.44124 7.09274 0.002382 0.005376 -0.000634
3.37761 18.99208 7.04055 0.040070 -2.584418 -0.292640
3.53787 17.38101 6.87772 0.078110 -0.403380 -0.680451
6.13092 17.18260 7.80361 -0.250111 -0.012045 0.056994
2.42824 17.19464 4.16313 -0.158270 -0.103260 -0.156448
4.18326 17.24706 9.50494 0.111729 -0.086494 -0.329845
1.01302 16.88329 6.19956 -0.072876 0.249806 -0.123034
3.32809 19.89147 7.17502 -0.238526 3.365141 0.556968
4.37733 17.99764 5.41358 0.261847 -0.542513 0.582372
-----------------------------------------------------------------------------------
total drift: 0.052496 0.017398 0.077203
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.6719178342 eV
energy without entropy= -444.6504050608 energy(sigma->0) = -444.66474691
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.706
2 0.723 0.928 0.061 1.712
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.718
5 0.704 0.922 0.162 1.787
6 0.708 0.933 0.153 1.795
7 0.725 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.725 0.940 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.617 0.910 0.453 1.980
12 0.725 0.927 0.057 1.709
13 0.723 0.930 0.062 1.715
14 0.725 0.924 0.057 1.706
15 0.723 0.920 0.060 1.703
16 0.710 0.931 0.151 1.793
17 0.703 0.897 0.155 1.755
18 0.725 0.923 0.056 1.704
19 0.706 0.918 0.148 1.772
20 0.725 0.919 0.056 1.700
21 0.706 0.915 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.928 0.061 1.712
24 0.724 0.925 0.057 1.706
25 0.723 0.934 0.063 1.719
26 0.706 0.916 0.160 1.782
27 0.709 0.922 0.151 1.782
28 0.725 0.940 0.059 1.725
29 0.706 0.915 0.148 1.769
30 0.726 0.937 0.059 1.722
31 0.706 0.916 0.148 1.770
32 0.725 0.928 0.057 1.709
33 0.723 0.929 0.062 1.714
34 0.725 0.926 0.057 1.708
35 0.723 0.923 0.060 1.706
36 0.709 0.928 0.151 1.789
37 0.705 0.917 0.164 1.786
38 0.724 0.924 0.057 1.705
39 0.706 0.918 0.148 1.772
40 0.724 0.918 0.055 1.698
41 0.706 0.916 0.148 1.770
42 0.622 0.940 0.475 2.037
43 1.239 2.949 0.005 4.194
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.934 0.009 4.190
48 1.232 2.953 0.008 4.193
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.188
51 1.244 2.940 0.010 4.193
52 1.246 2.934 0.009 4.190
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.931 0.009 4.188
56 1.238 2.969 0.005 4.212
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.147 0.006 0.000 0.153
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.135 0.006 0.000 0.141
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.154 0.010 0.001 0.165
74 1.018 2.021 0.009 3.048
75 1.474 3.748 0.006 5.228
76 1.476 3.749 0.006 5.231
77 1.476 3.742 0.006 5.223
78 1.471 3.758 0.005 5.234
79 1.470 3.780 0.009 5.259
80 1.499 3.597 0.003 5.098
--------------------------------------------------
tot 61.82 110.30 4.95 177.08
total amount of memory used by VASP MPI-rank0 810221. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9206. 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): 798.174
User time (sec): 796.534
System time (sec): 1.640
Elapsed time (sec): 798.208
Maximum memory used (kb): 1601208.
Average memory used (kb): N/A
Minor page faults: 161588
Major page faults: 0
Voluntary context switches: 8274