./iterations/neb0_image05_iter23_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 13:16:38
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 0.063- 13 2.36 3 2.37 24 2.37 19 2.38
2 0.849 0.385 0.445- 25 2.35 12 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 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 3 2.36 23 2.36
5 0.857 0.542 0.437- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.307- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.848 0.459 0.066- 13 2.34 30 2.35 16 2.36 9 2.36
8 0.845 0.229 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 2.36 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.325 0.657 0.522- 76 1.59 43 1.62 78 1.65 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 15 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 14 2.36 33 2.36 20 2.37
16 0.848 0.537 0.949- 55 1.69 37 2.35 17 2.35 7 2.36
17 0.099 0.543 0.824- 48 1.64 16 2.35 36 2.36 20 2.45
18 0.850 0.464 0.562- 20 2.36 2 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 0.099 0.465 0.691- 18 2.36 38 2.37 15 2.37 17 2.45
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 25 2.35 32 2.36 4 2.36 38 2.37
24 0.599 0.307 0.193- 25 2.36 1 2.37 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.33 2 2.35 23 2.35 24 2.36
26 0.353 0.540 0.433- 43 1.67 6 2.36 27 2.36 38 2.39
27 0.607 0.539 0.309- 52 1.68 26 2.36 5 2.36 30 2.36
28 0.352 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.601 0.459 0.196- 25 2.33 7 2.35 28 2.36 27 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.308 0.565- 23 2.36 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 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.38
36 0.350 0.537 0.950- 47 1.69 37 2.34 28 2.35 17 2.36
37 0.597 0.540 0.825- 56 1.68 36 2.34 16 2.35 40 2.39
38 0.350 0.463 0.563- 40 2.37 20 2.37 23 2.37 26 2.39
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.692- 38 2.37 18 2.37 35 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.607 0.660 0.741- 75 1.60 77 1.61 56 1.62 74 1.76
43 0.357 0.594 0.518- 11 1.62 26 1.67
44 0.112 0.590 0.211- 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 1.69
48 0.131 0.601 0.762- 63 0.96 17 1.64
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 0.855 0.594 0.529- 66 0.98 5 1.66
52 0.614 0.591 0.212- 67 1.01 27 1.68
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 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.591 0.596 0.743- 42 1.62 37 1.68
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.013 0.594 0.151- 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 0.048 0.624 0.723- 48 0.96
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.945 0.621 0.524- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.104- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.435 0.750 0.652- 79 1.02
74 0.476 0.686 0.621- 80 1.64 11 1.73 42 1.76
75 0.806 0.678 0.720- 42 1.60
76 0.343 0.677 0.383- 11 1.59
77 0.549 0.681 0.874- 42 1.61
78 0.123 0.669 0.566- 11 1.65
79 0.424 0.789 0.674- 73 1.02
80 0.580 0.722 0.520- 74 1.64
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)
0.848627110 0.307317300 0.063106640
0.849185870 0.385169330 0.444529070
0.098567780 0.307129840 0.192647950
0.098637360 0.383303230 0.317688220
0.856939000 0.541574540 0.436550620
0.102918170 0.537352370 0.307026030
0.847621310 0.458630790 0.066239570
0.845094620 0.229486620 0.441983330
0.099292540 0.458428350 0.191984800
0.094939120 0.228721390 0.314087340
0.325437810 0.657482930 0.521914410
0.849001270 0.307807200 0.564797620
0.849221650 0.383970110 0.939165240
0.098765680 0.308449960 0.693941600
0.099705920 0.386593570 0.812631520
0.848056350 0.537097870 0.948876460
0.098826130 0.542566370 0.824313900
0.850445760 0.463991650 0.561957670
0.845142430 0.228694770 0.942478030
0.099231040 0.464568860 0.690996030
0.095221210 0.229673830 0.815035990
0.348656610 0.307308050 0.063176150
0.349315620 0.384817720 0.443789600
0.598701560 0.307438700 0.192673620
0.599708950 0.383545220 0.318028130
0.353429790 0.539551380 0.432816220
0.606761580 0.538874820 0.309434400
0.351782450 0.458604960 0.067534940
0.345022780 0.229237220 0.441778120
0.600775940 0.459373710 0.195547000
0.595109830 0.228958240 0.314138190
0.348430300 0.307557920 0.564747810
0.349930910 0.384050720 0.939649900
0.598725550 0.308052710 0.693224460
0.599504950 0.386052590 0.812226670
0.349760210 0.536764090 0.950330270
0.597438150 0.539885700 0.824729470
0.350328110 0.463284820 0.563280300
0.345116650 0.228691760 0.942617920
0.600716150 0.464534750 0.691519060
0.595065150 0.229438510 0.814988590
0.606816960 0.659829130 0.740788390
0.357353080 0.594432840 0.518365290
0.111904110 0.589760430 0.211268770
0.334047120 0.177899720 0.540963510
0.083743160 0.177016470 0.215917810
0.362884490 0.588957720 0.046324030
0.131088760 0.600912040 0.762133720
0.333880210 0.177104680 0.041116340
0.084082030 0.178877230 0.714347480
0.854808870 0.593901900 0.529021260
0.613653340 0.590519370 0.211659620
0.833872020 0.178211390 0.541328460
0.584095800 0.177285240 0.215867480
0.862358230 0.589617060 0.044047940
0.591110450 0.595916860 0.742625160
0.833994310 0.177136690 0.041039950
0.583915210 0.178545250 0.714578940
0.012541110 0.593538630 0.150761960
0.933189680 0.174936970 0.601480720
0.182875520 0.173525680 0.155833430
0.262643740 0.593537640 0.105726640
0.047600900 0.623515720 0.723488620
0.933060050 0.173648890 0.101197340
0.183622620 0.175318400 0.654481470
0.945192650 0.620927080 0.523504520
0.513854020 0.593928070 0.151020910
0.433213220 0.174554980 0.601179580
0.683123460 0.173746690 0.155704460
0.763137370 0.593670370 0.104380920
0.433007110 0.173662720 0.101213770
0.683377820 0.175154580 0.654571160
0.435399130 0.749799520 0.651950470
0.476493920 0.685634620 0.620831000
0.805679460 0.677548190 0.719824680
0.343195720 0.677097360 0.383448270
0.548778410 0.681015210 0.874231220
0.123065490 0.668757720 0.566080880
0.424031400 0.788838040 0.674182830
0.580192270 0.722118760 0.519579460
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)
0.84862711 0.30731730 0.06310664
0.84918587 0.38516933 0.44452907
0.09856778 0.30712984 0.19264795
0.09863736 0.38330323 0.31768822
0.85693900 0.54157454 0.43655062
0.10291817 0.53735237 0.30702603
0.84762131 0.45863079 0.06623957
0.84509462 0.22948662 0.44198333
0.09929254 0.45842835 0.19198480
0.09493912 0.22872139 0.31408734
0.32543781 0.65748293 0.52191441
0.84900127 0.30780720 0.56479762
0.84922165 0.38397011 0.93916524
0.09876568 0.30844996 0.69394160
0.09970592 0.38659357 0.81263152
0.84805635 0.53709787 0.94887646
0.09882613 0.54256637 0.82431390
0.85044576 0.46399165 0.56195767
0.84514243 0.22869477 0.94247803
0.09923104 0.46456886 0.69099603
0.09522121 0.22967383 0.81503599
0.34865661 0.30730805 0.06317615
0.34931562 0.38481772 0.44378960
0.59870156 0.30743870 0.19267362
0.59970895 0.38354522 0.31802813
0.35342979 0.53955138 0.43281622
0.60676158 0.53887482 0.30943440
0.35178245 0.45860496 0.06753494
0.34502278 0.22923722 0.44177812
0.60077594 0.45937371 0.19554700
0.59510983 0.22895824 0.31413819
0.34843030 0.30755792 0.56474781
0.34993091 0.38405072 0.93964990
0.59872555 0.30805271 0.69322446
0.59950495 0.38605259 0.81222667
0.34976021 0.53676409 0.95033027
0.59743815 0.53988570 0.82472947
0.35032811 0.46328482 0.56328030
0.34511665 0.22869176 0.94261792
0.60071615 0.46453475 0.69151906
0.59506515 0.22943851 0.81498859
0.60681696 0.65982913 0.74078839
0.35735308 0.59443284 0.51836529
0.11190411 0.58976043 0.21126877
0.33404712 0.17789972 0.54096351
0.08374316 0.17701647 0.21591781
0.36288449 0.58895772 0.04632403
0.13108876 0.60091204 0.76213372
0.33388021 0.17710468 0.04111634
0.08408203 0.17887723 0.71434748
0.85480887 0.59390190 0.52902126
0.61365334 0.59051937 0.21165962
0.83387202 0.17821139 0.54132846
0.58409580 0.17728524 0.21586748
0.86235823 0.58961706 0.04404794
0.59111045 0.59591686 0.74262516
0.83399431 0.17713669 0.04103995
0.58391521 0.17854525 0.71457894
0.01254111 0.59353863 0.15076196
0.93318968 0.17493697 0.60148072
0.18287552 0.17352568 0.15583343
0.26264374 0.59353764 0.10572664
0.04760090 0.62351572 0.72348862
0.93306005 0.17364889 0.10119734
0.18362262 0.17531840 0.65448147
0.94519265 0.62092708 0.52350452
0.51385402 0.59392807 0.15102091
0.43321322 0.17455498 0.60117958
0.68312346 0.17374669 0.15570446
0.76313737 0.59367037 0.10438092
0.43300711 0.17366272 0.10121377
0.68337782 0.17515458 0.65457116
0.43539913 0.74979952 0.65195047
0.47649392 0.68563462 0.62083100
0.80567946 0.67754819 0.71982468
0.34319572 0.67709736 0.38344827
0.54877841 0.68101521 0.87423122
0.12306549 0.66875772 0.56608088
0.42403140 0.78883804 0.67418283
0.58019227 0.72211876 0.51957946
position of ions in cartesian coordinates (Angst):
6.50311441 7.78317940 0.68390307
6.50739624 9.75487549 4.81747711
0.75533475 7.77843175 2.08777592
0.75586795 9.70761426 3.44286984
6.56680925 13.71602511 4.73101257
0.78867223 13.60909359 3.32732091
6.49540686 11.61537511 0.71785544
6.47604458 5.81202404 4.78988826
0.76088866 11.61024808 2.08058919
0.72752797 5.79264367 3.40384617
2.49386248 16.65154418 5.65612216
6.50598163 7.79558671 6.12085866
6.50767043 9.72450380 10.17797789
0.75685128 7.81186538 7.52042554
0.76405644 9.79094607 8.80669907
6.49874062 13.60264808 10.28322090
0.75731452 13.74114440 8.93330406
6.51705090 11.75114533 6.09008138
6.47641096 5.79196948 10.21387946
0.76041738 11.76576386 7.48850364
0.72968965 5.81676535 8.83275693
2.67179047 7.78294514 0.68465636
2.67684053 9.74597054 4.80946328
4.58790992 7.78625400 2.08805412
4.59562965 9.71374295 3.44655353
2.70836782 13.66478616 4.69054191
4.64967466 13.64765147 3.35342105
2.69574409 11.61472094 0.73189370
2.64394407 5.80570768 4.78766435
4.60380611 11.63419045 2.11919368
4.56038614 5.79864218 3.40439724
2.67005623 7.78927339 6.12031885
2.68155556 9.72654534 10.18323028
4.58809376 7.80180454 7.51265371
4.59406638 9.77724510 8.80231160
2.68024747 13.59419470 10.29897622
4.57822829 13.67325322 8.93780770
2.68459934 11.73324401 6.10441506
2.64466340 5.79189325 10.21539548
4.60334793 11.76489999 7.49417185
4.56004375 5.81080559 8.83224325
4.65009905 16.71096451 8.02811639
2.73843239 15.05472499 5.61765942
0.85753239 14.93639060 2.28957459
2.55983649 4.50552389 5.86256221
0.64173221 4.48315452 2.33995745
2.78082014 14.91606101 0.50202556
1.00454628 15.21881851 8.25944128
2.55855744 4.48538855 0.44558847
0.64432900 4.53028050 7.74156937
6.55048585 15.04127830 5.73314094
4.70248691 14.95561167 2.29381033
6.39004468 4.51341731 5.86651727
4.47598452 4.48996145 2.33941201
6.60833735 14.93275958 0.47735898
4.52973849 15.09230958 8.04802194
6.39098180 4.48619924 0.44476061
4.47460065 4.52187271 7.74407776
0.09610378 15.03207805 1.63384656
7.15112584 4.43048869 6.51840295
1.40139340 4.39474608 1.68880740
2.01266524 15.03205298 1.14578709
0.36477046 15.79128383 7.84063428
7.15013247 4.39786652 1.09670188
1.40711850 4.44014886 7.09278586
7.24310580 15.72572341 5.67335459
3.93771474 15.04194109 1.63665287
3.31975623 4.42081433 6.51513942
5.23484339 4.40034342 1.68740972
5.84799798 15.03541452 1.13120317
3.31817678 4.39821678 1.09687994
5.23679257 4.43599992 7.09375785
3.33650707 18.98957260 7.06535675
3.65142056 17.36451951 6.72810696
6.17400227 17.15972097 7.80092721
2.62994312 17.14830316 4.15552860
4.20534383 17.24752741 9.47427103
0.94306316 16.93709177 6.13476568
3.24939502 19.97826997 7.30629462
4.44607138 18.28852414 5.63081770
--------------------------------------------------------------------------------------------------------
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 810263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9248. 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 2383
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2090425E+04 (-0.1160840E+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 = 23074.74266901
-Hartree energ DENC = -37257.82790270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.90125308
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00101404
eigenvalues EBANDS = -536.47689080
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2090.42546744 eV
energy without entropy = 2090.42648148 energy(sigma->0) = 2090.42580546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2230973E+04 (-0.2139558E+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 = 23074.74266901
-Hartree energ DENC = -37257.82790270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.90125308
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00334981
eigenvalues EBANDS = -2767.45461196
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.54788988 eV
energy without entropy = -140.55123968 energy(sigma->0) = -140.54900648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3207580E+03 (-0.3173243E+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 = 23074.74266901
-Hartree energ DENC = -37257.82790270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.90125308
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01816712
eigenvalues EBANDS = -3088.22745190
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.30591250 eV
energy without entropy = -461.32407962 energy(sigma->0) = -461.31196821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1308995E+02 (-0.1295578E+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 = 23074.74266901
-Hartree energ DENC = -37257.82790270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.90125308
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02334980
eigenvalues EBANDS = -3101.27588628
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.39586380 eV
energy without entropy = -474.37251400 energy(sigma->0) = -474.38808053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.4601472E+00 (-0.4589729E+00)
number of electron 325.9999902 magnetization
augmentation part 11.9040756 magnetization
Broyden mixing:
rms(total) = 0.41977E+01 rms(broyden)= 0.41940E+01
rms(prec ) = 0.43569E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23074.74266901
-Hartree energ DENC = -37257.82790270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.90125308
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02361590
eigenvalues EBANDS = -3101.73576735
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.85601096 eV
energy without entropy = -474.83239507 energy(sigma->0) = -474.84813900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2919873E+02 (-0.1308222E+02)
number of electron 325.9999906 magnetization
augmentation part 9.4364936 magnetization
Broyden mixing:
rms(total) = 0.25197E+01 rms(broyden)= 0.25187E+01
rms(prec ) = 0.25499E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0400
1.0400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23074.74266901
-Hartree energ DENC = -37652.57636228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.06953787
PAW double counting = 19853.47601353 -19184.08655120
entropy T*S EENTRO = 0.00436179
eigenvalues EBANDS = -2697.16882755
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65728462 eV
energy without entropy = -445.66164642 energy(sigma->0) = -445.65873856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.1323007E+00 (-0.1706877E+01)
number of electron 325.9999907 magnetization
augmentation part 8.8696964 magnetization
Broyden mixing:
rms(total) = 0.10824E+01 rms(broyden)= 0.10822E+01
rms(prec ) = 0.11098E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1806
1.1806 1.1806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23074.74266901
-Hartree energ DENC = -37713.58821975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.35449931
PAW double counting = 27954.11533335 -27284.65011040
entropy T*S EENTRO = 0.01062919
eigenvalues EBANDS = -2641.39165880
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52498387 eV
energy without entropy = -445.53561306 energy(sigma->0) = -445.52852694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.3179819E+00 (-0.4197067E+00)
number of electron 325.9999920 magnetization
augmentation part 9.2955124 magnetization
Broyden mixing:
rms(total) = 0.62146E+00 rms(broyden)= 0.62025E+00
rms(prec ) = 0.67660E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1633
1.6471 0.9214 0.9214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23074.74266901
-Hartree energ DENC = -37725.06193416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.02279849
PAW double counting = 31235.40651693 -30565.55594656
entropy T*S EENTRO = -0.05295005
eigenvalues EBANDS = -2631.59002987
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.20700200 eV
energy without entropy = -445.15405196 energy(sigma->0) = -445.18935199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2456
total energy-change (2. order) :-0.1700256E+00 (-0.7087489E+00)
number of electron 325.9999905 magnetization
augmentation part 9.1395011 magnetization
Broyden mixing:
rms(total) = 0.41564E+00 rms(broyden)= 0.41407E+00
rms(prec ) = 0.44029E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1953
2.3331 0.9964 0.9964 0.4555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23074.74266901
-Hartree energ DENC = -37753.79774746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.82151014
PAW double counting = 32867.32948469 -32197.83621468
entropy T*S EENTRO = 0.00329256
eigenvalues EBANDS = -2605.52189610
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.37702763 eV
energy without entropy = -445.38032019 energy(sigma->0) = -445.37812515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.9111990E-01 (-0.7766185E-01)
number of electron 325.9999905 magnetization
augmentation part 9.0987900 magnetization
Broyden mixing:
rms(total) = 0.29046E+00 rms(broyden)= 0.29040E+00
rms(prec ) = 0.31918E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1584
2.3649 1.0436 1.0436 0.6699 0.6699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23074.74266901
-Hartree energ DENC = -37778.83342674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09348709
PAW double counting = 34648.76489898 -33979.38707916
entropy T*S EENTRO = 0.00326869
eigenvalues EBANDS = -2582.55159980
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28590773 eV
energy without entropy = -445.28917641 energy(sigma->0) = -445.28699729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) : 0.1964075E+00 (-0.3244475E-01)
number of electron 325.9999906 magnetization
augmentation part 9.1062595 magnetization
Broyden mixing:
rms(total) = 0.17494E+00 rms(broyden)= 0.17491E+00
rms(prec ) = 0.19862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1542
2.4671 1.1195 1.1195 0.8468 0.8468 0.5257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23074.74266901
-Hartree energ DENC = -37778.53892365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08231841
PAW double counting = 34623.22694390 -33953.67099575
entropy T*S EENTRO = 0.00431650
eigenvalues EBANDS = -2582.81770288
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.08950024 eV
energy without entropy = -445.09381675 energy(sigma->0) = -445.09093908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.8641899E-01 (-0.1550772E-01)
number of electron 325.9999906 magnetization
augmentation part 9.1143632 magnetization
Broyden mixing:
rms(total) = 0.11863E+00 rms(broyden)= 0.11860E+00
rms(prec ) = 0.13769E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1409
2.4696 0.9854 0.9854 1.1089 1.1089 0.6641 0.6641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23074.74266901
-Hartree energ DENC = -37780.11448579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14535464
PAW double counting = 34632.12785369 -33962.47381317
entropy T*S EENTRO = 0.01649293
eigenvalues EBANDS = -2581.32902676
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.00308126 eV
energy without entropy = -445.01957418 energy(sigma->0) = -445.00857890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.1751532E-01 (-0.5160388E-02)
number of electron 325.9999909 magnetization
augmentation part 9.1714649 magnetization
Broyden mixing:
rms(total) = 0.40022E-01 rms(broyden)= 0.38807E-01
rms(prec ) = 0.42017E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1633
2.5199 1.0704 1.0704 1.2594 1.1112 1.1112 0.5819 0.5819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23074.74266901
-Hartree energ DENC = -37781.13561421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13592397
PAW double counting = 34587.48849150 -33917.78490147
entropy T*S EENTRO = -0.02315991
eigenvalues EBANDS = -2580.29084903
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.98556594 eV
energy without entropy = -444.96240602 energy(sigma->0) = -444.97784597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.6509215E-02 (-0.1601065E-02)
number of electron 325.9999909 magnetization
augmentation part 9.1725847 magnetization
Broyden mixing:
rms(total) = 0.25161E-01 rms(broyden)= 0.25108E-01
rms(prec ) = 0.27603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2217
2.5926 2.0482 1.0217 1.0217 1.1291 1.1291 0.7725 0.6404 0.6404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23074.74266901
-Hartree energ DENC = -37783.53558760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29440559
PAW double counting = 34607.07599766 -33937.37688353
entropy T*S EENTRO = -0.02219105
eigenvalues EBANDS = -2578.05235945
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.99207515 eV
energy without entropy = -444.96988410 energy(sigma->0) = -444.98467814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3607271E-02 (-0.3245835E-03)
number of electron 325.9999910 magnetization
augmentation part 9.1786618 magnetization
Broyden mixing:
rms(total) = 0.38620E-01 rms(broyden)= 0.38533E-01
rms(prec ) = 0.44203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2225
2.6434 2.2282 1.1662 1.1662 0.9831 0.9831 0.9299 0.9299 0.5976 0.5976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23074.74266901
-Hartree energ DENC = -37785.15407559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37000993
PAW double counting = 34612.35779540 -33942.65583452
entropy T*S EENTRO = -0.02669740
eigenvalues EBANDS = -2576.51142346
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.99568242 eV
energy without entropy = -444.96898502 energy(sigma->0) = -444.98678329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.4429278E-03 (-0.1762206E-03)
number of electron 325.9999909 magnetization
augmentation part 9.1690948 magnetization
Broyden mixing:
rms(total) = 0.66018E-02 rms(broyden)= 0.61840E-02
rms(prec ) = 0.85020E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2220
2.6642 2.5516 1.1788 1.1788 1.0428 1.0428 0.8745 0.8745 0.8380 0.5981
0.5981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23074.74266901
-Hartree energ DENC = -37785.37406211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39332731
PAW double counting = 34604.62314550 -33934.91846121
entropy T*S EENTRO = -0.02080548
eigenvalues EBANDS = -2576.32292673
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.99523950 eV
energy without entropy = -444.97443401 energy(sigma->0) = -444.98830433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2162525E-02 (-0.6439855E-04)
number of electron 325.9999909 magnetization
augmentation part 9.1711007 magnetization
Broyden mixing:
rms(total) = 0.10777E-01 rms(broyden)= 0.10770E-01
rms(prec ) = 0.13097E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3013
3.1872 2.4800 1.2992 1.2992 1.1297 1.1297 1.1360 1.1360 0.8138 0.8138
0.5953 0.5953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23074.74266901
-Hartree energ DENC = -37785.78379599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40862450
PAW double counting = 34597.91331493 -33928.21300208
entropy T*S EENTRO = -0.02285927
eigenvalues EBANDS = -2575.92422733
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.99740202 eV
energy without entropy = -444.97454275 energy(sigma->0) = -444.98978227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2247844E-02 (-0.4628763E-04)
number of electron 325.9999909 magnetization
augmentation part 9.1662247 magnetization
Broyden mixing:
rms(total) = 0.48626E-02 rms(broyden)= 0.47402E-02
rms(prec ) = 0.57609E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3215
3.4465 2.5337 1.8653 1.2354 1.2354 1.0335 1.0335 1.0054 1.0054 0.5958
0.5958 0.7967 0.7967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23074.74266901
-Hartree energ DENC = -37786.04168356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43583192
PAW double counting = 34602.18947000 -33932.49658386
entropy T*S EENTRO = -0.02007282
eigenvalues EBANDS = -2575.69115476
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.99964987 eV
energy without entropy = -444.97957704 energy(sigma->0) = -444.99295893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1282988E-02 (-0.3282456E-04)
number of electron 325.9999909 magnetization
augmentation part 9.1660756 magnetization
Broyden mixing:
rms(total) = 0.41488E-02 rms(broyden)= 0.41472E-02
rms(prec ) = 0.47010E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3472
3.6932 2.5161 1.9505 1.3749 1.3749 1.0578 1.0578 1.0501 1.0501 0.8942
0.8942 0.5954 0.5954 0.7566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23074.74266901
-Hartree energ DENC = -37786.03120228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43834772
PAW double counting = 34602.04035273 -33932.34930421
entropy T*S EENTRO = -0.02039218
eigenvalues EBANDS = -2575.70327786
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.00093285 eV
energy without entropy = -444.98054068 energy(sigma->0) = -444.99413546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.9464867E-03 (-0.2321835E-04)
number of electron 325.9999909 magnetization
augmentation part 9.1714652 magnetization
Broyden mixing:
rms(total) = 0.99524E-02 rms(broyden)= 0.99070E-02
rms(prec ) = 0.11632E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4088
4.0967 2.9751 2.4522 1.3125 1.3125 1.0374 1.0374 1.1394 1.1394 0.9223
0.9223 0.5945 0.5945 0.7980 0.7980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23074.74266901
-Hartree energ DENC = -37785.81421637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42776569
PAW double counting = 34595.17997005 -33925.48294981
entropy T*S EENTRO = -0.02281141
eigenvalues EBANDS = -2575.91418071
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.00187934 eV
energy without entropy = -444.97906793 energy(sigma->0) = -444.99427554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3693688E-03 (-0.1871466E-04)
number of electron 325.9999909 magnetization
augmentation part 9.1693767 magnetization
Broyden mixing:
rms(total) = 0.27437E-02 rms(broyden)= 0.26941E-02
rms(prec ) = 0.30187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
5.1201 2.9424 2.4867 1.7307 1.1526 1.1526 1.1516 1.1516 1.0008 1.0008
0.9428 0.9428 0.7992 0.7992 0.5945 0.5945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23074.74266901
-Hartree energ DENC = -37785.61331187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42601592
PAW double counting = 34595.86229636 -33926.16660220
entropy T*S EENTRO = -0.02112598
eigenvalues EBANDS = -2576.11406417
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.00224871 eV
energy without entropy = -444.98112273 energy(sigma->0) = -444.99520672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.2353343E-03 (-0.8074032E-05)
number of electron 325.9999909 magnetization
augmentation part 9.1690707 magnetization
Broyden mixing:
rms(total) = 0.27988E-02 rms(broyden)= 0.27984E-02
rms(prec ) = 0.32867E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4611
5.4762 2.9381 2.4821 1.7039 1.1676 1.1676 1.0760 1.0760 1.1279 1.1279
1.0175 0.5944 0.5944 0.8597 0.8597 0.7852 0.7852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23074.74266901
-Hartree energ DENC = -37785.53654261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42798520
PAW double counting = 34600.61403575 -33930.91951775
entropy T*S EENTRO = -0.02131883
eigenvalues EBANDS = -2576.19166903
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.00248404 eV
energy without entropy = -444.98116522 energy(sigma->0) = -444.99537777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.3616859E-04 (-0.1802879E-05)
number of electron 325.9999909 magnetization
augmentation part 9.1684973 magnetization
Broyden mixing:
rms(total) = 0.10503E-02 rms(broyden)= 0.10380E-02
rms(prec ) = 0.12240E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4626
6.0510 2.7087 2.4341 1.2004 1.2004 1.4521 1.4521 0.9834 0.9834 0.9793
0.9793 1.0699 1.0346 1.0346 0.5943 0.5943 0.7871 0.7871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23074.74266901
-Hartree energ DENC = -37785.50820519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43003211
PAW double counting = 34601.86816435 -33932.17404226
entropy T*S EENTRO = -0.02092631
eigenvalues EBANDS = -2576.22208613
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.00252021 eV
energy without entropy = -444.98159391 energy(sigma->0) = -444.99554478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.3488555E-04 (-0.8337083E-06)
number of electron 325.9999909 magnetization
augmentation part 9.1681687 magnetization
Broyden mixing:
rms(total) = 0.80572E-03 rms(broyden)= 0.80442E-03
rms(prec ) = 0.96423E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5121
6.7641 2.6773 2.5429 2.3226 1.2501 1.2501 1.0427 1.0427 1.0656 1.0656
1.0990 1.0990 0.9405 0.9405 0.5943 0.5943 0.8413 0.7984 0.7984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23074.74266901
-Hartree energ DENC = -37785.47912245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43075281
PAW double counting = 34602.23486959 -33932.54093001
entropy T*S EENTRO = -0.02089677
eigenvalues EBANDS = -2576.25177148
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.00255510 eV
energy without entropy = -444.98165833 energy(sigma->0) = -444.99558951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.4127728E-04 (-0.5032461E-06)
number of electron 325.9999909 magnetization
augmentation part 9.1679303 magnetization
Broyden mixing:
rms(total) = 0.22986E-03 rms(broyden)= 0.21748E-03
rms(prec ) = 0.27562E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5533
7.1917 3.0158 2.4857 2.4857 1.4272 1.4272 1.0972 1.0972 1.1018 1.1018
1.0535 1.0535 0.5943 0.5943 0.9401 0.9401 0.9257 0.9257 0.8041 0.8041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23074.74266901
-Hartree energ DENC = -37785.37397694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42893334
PAW double counting = 34601.71550412 -33932.02084474
entropy T*S EENTRO = -0.02073542
eigenvalues EBANDS = -2576.35601996
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.00259637 eV
energy without entropy = -444.98186096 energy(sigma->0) = -444.99568457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.2532888E-04 (-0.2925513E-06)
number of electron 325.9999909 magnetization
augmentation part 9.1679348 magnetization
Broyden mixing:
rms(total) = 0.15317E-03 rms(broyden)= 0.15163E-03
rms(prec ) = 0.18872E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5759
7.4405 3.3546 2.4721 2.4721 1.4884 1.4346 1.4346 1.0705 1.0705 1.1046
1.1046 1.1170 1.1170 0.9241 0.9241 0.5943 0.5943 0.8826 0.8826 0.8052
0.8052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23074.74266901
-Hartree energ DENC = -37785.28134306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42692147
PAW double counting = 34600.73038950 -33931.03509726
entropy T*S EENTRO = -0.02072125
eigenvalues EBANDS = -2576.44731431
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.00262170 eV
energy without entropy = -444.98190045 energy(sigma->0) = -444.99571462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.1777750E-04 (-0.1470313E-06)
number of electron 325.9999909 magnetization
augmentation part 9.1680237 magnetization
Broyden mixing:
rms(total) = 0.21378E-03 rms(broyden)= 0.21353E-03
rms(prec ) = 0.23650E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5794
7.6448 3.5749 2.6041 2.1948 2.0835 1.3308 1.3308 1.0947 1.0947 1.0714
1.0714 1.0339 1.0339 1.0933 1.0933 0.5943 0.5943 0.8970 0.8970 0.8307
0.7913 0.7913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23074.74266901
-Hartree energ DENC = -37785.21867970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42620531
PAW double counting = 34600.06411541 -33930.36864061
entropy T*S EENTRO = -0.02075703
eigenvalues EBANDS = -2576.50942607
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.00263948 eV
energy without entropy = -444.98188245 energy(sigma->0) = -444.99572047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5374819E-05 (-0.4245250E-07)
number of electron 325.9999909 magnetization
augmentation part 9.1680237 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23074.74266901
-Hartree energ DENC = -37785.20234963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42656020
PAW double counting = 34600.48615119 -33930.79097493
entropy T*S EENTRO = -0.02069944
eigenvalues EBANDS = -2576.52587547
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.00264486 eV
energy without entropy = -444.98194542 energy(sigma->0) = -444.99574504
--------------------------------------------------------------------------------------------------------
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 -89.6509 7 -89.3252 8 -89.7694 9 -89.3234 10 -89.7625
11 -91.4905 12 -89.3846 13 -89.4253 14 -89.3954 15 -89.4758
16 -89.6310 17 -89.6626 18 -89.4006 19 -89.7570 20 -89.4136
21 -89.7662 22 -89.4058 23 -89.4662 24 -89.4077 25 -89.4118
26 -89.8430 27 -89.6289 28 -89.2782 29 -89.7729 30 -89.3058
31 -89.7632 32 -89.3920 33 -89.4244 34 -89.3933 35 -89.4737
36 -89.5532 37 -89.8515 38 -89.4494 39 -89.7559 40 -89.4715
41 -89.7688 42 -91.3944 43 -76.8173 44 -76.5279 45 -76.5710
46 -76.5742 47 -76.4214 48 -76.5119 49 -76.5723 50 -76.5731
51 -76.4661 52 -76.4682 53 -76.5664 54 -76.5716 55 -76.5145
56 -76.8344 57 -76.5732 58 -76.5690 59 -39.7490 60 -39.8769
61 -39.9083 62 -39.6641 63 -40.7527 64 -39.9050 65 -39.8814
66 -40.5156 67 -39.6346 68 -39.8857 69 -39.9046 70 -39.7346
71 -39.9076 72 -39.8759 73 -38.4272 74 -70.7487 75 -81.4597
76 -81.3026 77 -81.1582 78 -81.8660 79 -78.5522 80 -80.9098
E-fermi : -0.2568 XC(G=0): -5.5354 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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200 3.4420 -0.00000
201 3.5160 -0.00000
202 3.5559 -0.00000
203 3.6035 -0.00000
204 3.6181 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -26.0153 2.00000
2 -25.7392 2.00000
3 -25.4339 2.00000
4 -25.1699 2.00000
5 -24.3562 2.00000
6 -22.6078 2.00000
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8 -21.1510 2.00000
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10 -21.1179 2.00000
11 -21.1155 2.00000
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13 -20.9383 2.00000
14 -20.8900 2.00000
15 -20.8139 2.00000
16 -20.7542 2.00000
17 -20.4557 2.00000
18 -20.4532 2.00000
19 -20.4163 2.00000
20 -20.4134 2.00000
21 -20.3391 2.00000
22 -20.2748 2.00000
23 -16.6220 2.00000
24 -11.4432 2.00000
25 -11.4235 2.00000
26 -10.9970 2.00000
27 -10.9115 2.00000
28 -10.8269 2.00000
29 -10.5726 2.00000
30 -10.4713 2.00000
31 -10.4575 2.00000
32 -10.4191 2.00000
33 -10.3372 2.00000
34 -10.2836 2.00000
35 -10.2086 2.00000
36 -10.0805 2.00000
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39 -9.9013 2.00000
40 -9.7314 2.00000
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43 -9.2894 2.00000
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66 -7.1119 2.00000
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69 -7.0462 2.00000
70 -6.8383 2.00000
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80 -6.0150 2.00000
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92 -5.2537 2.00000
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100 -4.8446 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -25.4348 2.00000
4 -25.1700 2.00000
5 -24.3564 2.00000
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k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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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 29151.28138-34626.78085 28550.17646 135.49240 -38.83894 -44.37446
Hartree 33583.99388-28356.05243 32557.21690 61.11023 -4.68516 -9.33796
E(xc) -1328.01938 -1329.11507 -1326.96472 0.22427 -0.02810 -0.11730
Local -66996.93875 58720.27393-65335.31155 -191.81869 29.93765 43.82504
n-local 898.55675 906.99175 906.08356 2.36240 -3.63493 0.21761
augment -23.98746 -20.51023 -23.65325 -0.94331 1.55560 2.20746
Kinetic 4567.51695 4539.75948 4504.60870 -6.94255 15.97258 7.68548
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0399771 -20.8767591 -23.2872385 -0.5152489 0.2787015 0.1058633
in kB -2.3157244 -15.9030214 -17.7392215 -0.3924945 0.2123029 0.0806421
external PRESSURE = -11.9859891 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.843E+00 -.469E+01 -.825E-05 -.162E-03 0.533E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.350E+02 -.527E+01 0.826E+00 0.464E+01 -.495E-04 -.368E-04 0.500E-05
0.119E+02 -.622E+02 -.189E+01 -.118E+02 0.589E+02 0.118E+01 -.493E+00 0.568E+01 0.143E+01 0.315E-03 -.819E-03 -.417E-03
0.445E+02 -.464E+03 -.695E+02 -.509E+02 0.468E+03 0.779E+02 0.680E+01 -.318E+01 -.882E+01 0.162E-02 0.158E-02 -.201E-02
-.210E+03 -.767E+03 -.923E+02 0.254E+03 0.782E+03 0.856E+02 -.438E+02 -.151E+02 0.672E+01 -.243E-02 0.391E-03 -.195E-02
0.301E+02 -.768E+03 0.357E+03 -.249E+02 0.783E+03 -.404E+03 -.544E+01 -.155E+02 0.472E+02 0.163E-02 0.101E-02 0.372E-02
0.558E+02 -.787E+03 -.329E+03 -.692E+02 0.803E+03 0.372E+03 0.134E+02 -.163E+02 -.440E+02 -.498E-03 -.168E-05 -.341E-02
0.169E+03 -.754E+03 0.213E+02 -.207E+03 0.765E+03 -.875E+01 0.385E+02 -.116E+02 -.130E+02 0.212E-02 0.740E-03 0.587E-03
0.593E+02 -.836E+03 -.909E+02 -.628E+02 0.879E+03 0.101E+03 0.348E+01 -.446E+02 -.103E+02 0.100E-02 -.431E-02 -.179E-02
-.199E+03 -.875E+03 0.264E+03 0.213E+03 0.892E+03 -.281E+03 -.137E+02 -.173E+02 0.180E+02 -.330E-02 -.418E-02 0.458E-02
-----------------------------------------------------------------------------------------------
-.645E+02 0.286E+02 0.235E+02 -.284E-13 0.148E-11 0.000E+00 0.645E+02 -.287E+02 -.236E+02 0.343E-03 0.313E-01 -.141E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50311 7.78318 0.68390 -0.001710 0.002771 0.024556
6.50740 9.75488 4.81748 -0.006490 0.000838 -0.071600
0.75533 7.77843 2.08778 0.000452 0.000892 -0.024483
0.75587 9.70761 3.44287 0.001733 0.004288 0.063198
6.56681 13.71603 4.73101 -0.089662 -0.263883 -0.144511
0.78867 13.60909 3.32732 0.023496 0.028983 0.108171
6.49541 11.61538 0.71786 0.072993 -0.011836 -0.011753
6.47604 5.81202 4.78989 0.002821 -0.002451 0.008448
0.76089 11.61025 2.08059 0.012791 0.013862 -0.050739
0.72753 5.79264 3.40385 0.001081 -0.000094 -0.009591
2.49386 16.65154 5.65612 -0.296609 -0.615903 -0.227706
6.50598 7.79559 6.12086 0.001321 -0.003030 0.031487
6.50767 9.72450 10.17798 0.001198 -0.023438 -0.073998
0.75685 7.81187 7.52043 0.003316 -0.014486 -0.041890
0.76406 9.79095 8.80670 -0.003108 0.006734 0.109652
6.49874 13.60265 10.28322 0.193789 0.101495 -0.092636
0.75731 13.74114 8.93330 0.122425 -0.711085 0.162851
6.51705 11.75115 6.09008 -0.000306 0.020147 0.046626
6.47641 5.79197 10.21388 -0.001245 0.000854 0.010486
0.76042 11.76576 7.48850 0.002582 0.349694 0.138253
0.72969 5.81677 8.83276 -0.000732 -0.012827 -0.002480
2.67179 7.78295 0.68466 0.005891 0.002461 0.023886
2.67684 9.74597 4.80946 0.000436 0.048179 -0.059541
4.58791 7.78625 2.08805 0.000004 -0.005992 -0.018482
4.59563 9.71374 3.44655 0.001248 -0.044344 0.073781
2.70837 13.66479 4.69054 0.070098 -0.164423 -0.087818
4.64967 13.64765 3.35342 -0.031391 0.039131 0.108779
2.69574 11.61472 0.73189 -0.043619 -0.011677 0.005938
2.64394 5.80571 4.78766 -0.002054 0.007128 0.013714
4.60381 11.63419 2.11919 -0.006539 -0.008945 -0.114129
4.56039 5.79864 3.40440 0.000501 0.006869 -0.013237
2.67006 7.78927 6.12032 0.004424 0.006742 0.021982
2.68156 9.72655 10.18323 -0.001041 -0.001073 -0.063774
4.58809 7.80180 7.51265 0.000997 0.006125 -0.026521
4.59407 9.77725 8.80231 -0.001915 0.010707 0.078306
2.68025 13.59419 10.29898 -0.205519 -0.025312 0.025321
4.57823 13.67325 8.93781 -0.075466 -0.047967 -0.119984
2.68460 11.73324 6.10442 -0.042888 0.119081 0.027094
2.64466 5.79189 10.21540 0.001195 0.000060 0.011677
4.60335 11.76490 7.49417 -0.006189 0.006571 -0.012758
4.56004 5.81081 8.83224 -0.000781 -0.004164 -0.006495
4.65010 16.71096 8.02812 0.254789 -0.212688 0.084906
2.73843 15.05472 5.61766 -0.325646 -0.071051 0.192570
0.85753 14.93639 2.28957 0.019869 0.056952 0.026172
2.55984 4.50552 5.86256 0.006992 -0.004098 -0.004076
0.64173 4.48315 2.33996 0.008504 -0.006700 0.007238
2.78082 14.91606 0.50203 0.070877 0.049649 -0.002850
1.00455 15.21882 8.25944 0.796912 -0.196734 0.170069
2.55856 4.48539 0.44559 0.007733 -0.005486 -0.007697
0.64433 4.53028 7.74157 0.008463 -0.009877 0.007563
6.55049 15.04128 5.73314 -0.078267 0.033240 0.104392
4.70249 14.95561 2.29381 0.050495 0.018535 0.006084
6.39004 4.51342 5.86652 0.007785 -0.007956 -0.003467
4.47598 4.48996 2.33941 0.007195 -0.005583 0.008126
6.60834 14.93276 0.47736 -0.033629 0.052280 0.000639
4.52974 15.09231 8.04802 0.041081 0.335311 -0.031966
6.39098 4.48620 0.44476 0.008305 -0.004435 -0.008697
4.47460 4.52187 7.74408 0.008314 -0.007970 0.007605
0.09610 15.03208 1.63385 -0.032781 -0.030331 -0.016480
7.15113 4.43049 6.51840 -0.001675 0.012691 -0.001311
1.40139 4.39475 1.68881 -0.003692 0.011933 0.001304
2.01267 15.03205 1.14579 -0.006135 -0.017280 0.009687
0.36477 15.79128 7.84063 -0.807007 0.411497 -0.267818
7.15013 4.39787 1.09670 -0.003535 0.011195 -0.002135
1.40712 4.44015 7.09279 -0.002635 0.009806 -0.000079
7.24311 15.72572 5.67335 -0.034326 0.068890 -0.103105
3.93771 15.04194 1.63665 -0.041912 -0.035732 0.029694
3.31976 4.42081 6.51514 0.000084 0.015976 -0.002574
5.23484 4.40034 1.68741 -0.002856 0.015235 0.003534
5.84800 15.03541 1.13120 -0.066350 0.039947 0.077119
3.31818 4.39822 1.09688 -0.003541 0.012614 -0.000337
5.23679 4.43600 7.09376 -0.002193 0.009911 0.001090
3.33651 18.98957 7.06536 -0.314581 2.348384 0.723276
3.65142 17.36452 6.72811 0.314241 0.813962 -0.456789
6.17400 17.15972 7.80093 -0.412697 -0.028561 0.043965
2.62994 17.14830 4.15553 -0.280651 0.344393 0.124236
4.20534 17.24753 9.47427 0.052592 0.047140 -0.684583
0.94306 16.93709 6.13477 1.063121 0.061525 -0.414619
3.24940 19.97827 7.30629 0.032079 -1.973351 -0.357327
4.44607 18.28852 5.63082 -0.012851 -0.973917 0.916563
-----------------------------------------------------------------------------------
total drift: 0.034962 -0.024673 -0.010027
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.0026448561 eV
energy without entropy= -444.9819454204 energy(sigma->0) = -444.99574504
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.707
2 0.723 0.929 0.061 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.704 0.925 0.161 1.790
6 0.708 0.931 0.151 1.790
7 0.724 0.941 0.060 1.725
8 0.706 0.915 0.148 1.769
9 0.724 0.941 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.624 0.935 0.468 2.027
12 0.724 0.928 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.707
15 0.723 0.922 0.060 1.705
16 0.710 0.930 0.151 1.791
17 0.704 0.919 0.167 1.790
18 0.724 0.925 0.057 1.705
19 0.706 0.917 0.148 1.772
20 0.724 0.914 0.055 1.693
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.926 0.061 1.710
24 0.724 0.926 0.057 1.707
25 0.723 0.935 0.063 1.720
26 0.706 0.911 0.155 1.772
27 0.708 0.925 0.151 1.785
28 0.724 0.943 0.060 1.727
29 0.706 0.915 0.148 1.769
30 0.724 0.943 0.060 1.727
31 0.706 0.916 0.148 1.770
32 0.724 0.927 0.057 1.709
33 0.723 0.930 0.062 1.714
34 0.724 0.926 0.057 1.708
35 0.723 0.923 0.060 1.706
36 0.709 0.932 0.151 1.792
37 0.706 0.914 0.155 1.774
38 0.723 0.922 0.056 1.701
39 0.706 0.918 0.148 1.772
40 0.723 0.920 0.056 1.699
41 0.706 0.916 0.148 1.770
42 0.618 0.928 0.466 2.013
43 1.237 2.972 0.005 4.215
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 1.246 2.937 0.009 4.193
48 1.242 2.965 0.010 4.217
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.944 0.010 4.199
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.248 2.935 0.009 4.192
56 1.237 2.964 0.005 4.206
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.144
63 0.155 0.006 0.000 0.162
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.149 0.006 0.000 0.155
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.138 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 0.124 0.005 0.000 0.130
74 0.996 2.038 0.011 3.045
75 1.474 3.747 0.005 5.226
76 1.476 3.747 0.006 5.229
77 1.476 3.739 0.006 5.220
78 1.474 3.741 0.005 5.219
79 1.473 3.721 0.006 5.199
80 1.501 3.589 0.005 5.095
--------------------------------------------------
tot 61.79 110.32 4.96 177.07
total amount of memory used by VASP MPI-rank0 810263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9248. 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): 784.485
User time (sec): 782.294
System time (sec): 2.192
Elapsed time (sec): 784.761
Maximum memory used (kb): 1581716.
Average memory used (kb): N/A
Minor page faults: 165673
Major page faults: 0
Voluntary context switches: 9502