iterations/neb0_image09_iter50_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 19:24:17
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.850 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.100 0.308 0.193- 4 2.35 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.860 0.543 0.440- 51 1.64 6 2.37 18 2.38 27 2.38
6 0.104 0.538 0.305- 44 1.68 9 2.35 26 2.37 5 2.37
7 0.848 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.351 0.659 0.518- 76 1.62 80 1.70 43 1.71 74 1.73 78 1.77
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.103 0.543 0.821- 48 1.60 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.560- 2 2.36 20 2.38 5 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.467 0.690- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.350 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.600 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.353 0.541 0.435- 43 1.62 6 2.37 27 2.37 38 2.37
27 0.608 0.542 0.311- 52 1.67 26 2.37 5 2.38 30 2.38
28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.461 0.199- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.354 0.537 0.953- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.542 0.819- 56 1.62 40 2.39 36 2.39 16 2.40
38 0.351 0.464 0.560- 23 2.36 26 2.37 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.589 0.663 0.745- 75 1.59 77 1.60 56 1.66 74 1.68
43 0.337 0.592 0.524- 26 1.62 11 1.71
44 0.113 0.589 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.110 0.604 0.781- 63 1.01 17 1.60
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.875 0.591 0.540- 66 0.99 5 1.64
52 0.617 0.591 0.210- 67 1.01 27 1.67
53 0.835 0.179 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.02 16 1.67
56 0.595 0.597 0.744- 37 1.62 42 1.66
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.184 0.174 0.156- 46 1.00
62 0.264 0.594 0.107- 47 1.01
63 0.111 0.626 0.703- 48 1.01
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.951 0.622 0.532- 51 0.99
67 0.515 0.596 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.762 0.595 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.438 0.753 0.653- 79 0.99
74 0.443 0.689 0.646- 42 1.68 11 1.73
75 0.785 0.681 0.720- 42 1.59
76 0.266 0.683 0.392- 11 1.62
77 0.546 0.679 0.884- 42 1.60
78 0.141 0.662 0.586- 11 1.77
79 0.437 0.792 0.660- 73 0.99
80 0.553 0.659 0.453- 11 1.70
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)
0.849604480 0.307944530 0.062569930
0.850228640 0.385265120 0.444359050
0.099536970 0.307642450 0.192567080
0.099737920 0.383591560 0.317829710
0.860246800 0.542741650 0.439592070
0.104181060 0.537918580 0.305119020
0.848308630 0.458955480 0.066310800
0.845902960 0.229982970 0.442249490
0.099637400 0.458721520 0.192719720
0.095646860 0.229201460 0.313639200
0.351075840 0.659186720 0.517661400
0.850113380 0.308206320 0.565174560
0.849632640 0.384580460 0.938803580
0.099911720 0.309592880 0.694633950
0.100691530 0.388282780 0.812935260
0.852286780 0.537625840 0.951086480
0.103465960 0.543385070 0.820649790
0.851208290 0.464310690 0.560458700
0.845969030 0.229286380 0.942573300
0.101318850 0.466814210 0.690484950
0.096179110 0.230478910 0.814952370
0.349555830 0.307978260 0.062660650
0.350037880 0.385322740 0.443905890
0.599607580 0.308128030 0.192487470
0.600515060 0.384025530 0.318287260
0.352828760 0.541129380 0.434729220
0.607963430 0.541648190 0.311155650
0.353591980 0.458844050 0.068762460
0.345535050 0.229735650 0.442091120
0.602659410 0.460831710 0.198682390
0.595808120 0.229701830 0.313873610
0.349123010 0.308089620 0.564638560
0.350966420 0.384810100 0.939698170
0.599381350 0.308725650 0.693566500
0.600050790 0.386825590 0.812301920
0.353797910 0.537104620 0.953445160
0.600850070 0.541683240 0.818819440
0.351488340 0.464304760 0.560280180
0.346222560 0.229281410 0.942712030
0.601220770 0.465055360 0.690863690
0.595995490 0.229990170 0.814603520
0.588596570 0.662905110 0.745090260
0.336793490 0.591945500 0.524233900
0.112992450 0.589489310 0.208391630
0.334883450 0.178176310 0.540357510
0.084587860 0.177464960 0.215918670
0.364029530 0.589363080 0.046839850
0.109677280 0.604356600 0.780636960
0.334861460 0.177784770 0.041064670
0.084967210 0.179961230 0.713866190
0.875032450 0.590902990 0.539574270
0.616857770 0.591376990 0.209868070
0.834622020 0.178528220 0.540758180
0.585018890 0.178065190 0.215856300
0.861368990 0.590065900 0.044163340
0.594948410 0.597204410 0.744158030
0.834873960 0.177781420 0.040894920
0.584794890 0.179192110 0.714303030
0.012643220 0.594326000 0.149002910
0.933766980 0.175303750 0.600998090
0.183584450 0.173897810 0.155797990
0.263609990 0.594171500 0.106798420
0.110531830 0.625986690 0.702775760
0.933884190 0.174086130 0.100979510
0.184530910 0.176054340 0.654157020
0.950525900 0.622292210 0.531717800
0.514844030 0.595621490 0.151677840
0.433926750 0.174729570 0.600565600
0.684010530 0.174431420 0.155742420
0.762459490 0.594651350 0.105687590
0.433854310 0.174250370 0.101212430
0.684120400 0.175606180 0.654285840
0.438200090 0.752663890 0.652796010
0.443476050 0.689010860 0.645620670
0.784822430 0.680713030 0.719505330
0.266189140 0.682825620 0.392416390
0.545688230 0.679271460 0.884266580
0.141020230 0.661984670 0.585715500
0.436652560 0.791674350 0.659815510
0.552709630 0.659386050 0.452805050
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)
0.84960448 0.30794453 0.06256993
0.85022864 0.38526512 0.44435905
0.09953697 0.30764245 0.19256708
0.09973792 0.38359156 0.31782971
0.86024680 0.54274165 0.43959207
0.10418106 0.53791858 0.30511902
0.84830863 0.45895548 0.06631080
0.84590296 0.22998297 0.44224949
0.09963740 0.45872152 0.19271972
0.09564686 0.22920146 0.31363920
0.35107584 0.65918672 0.51766140
0.85011338 0.30820632 0.56517456
0.84963264 0.38458046 0.93880358
0.09991172 0.30959288 0.69463395
0.10069153 0.38828278 0.81293526
0.85228678 0.53762584 0.95108648
0.10346596 0.54338507 0.82064979
0.85120829 0.46431069 0.56045870
0.84596903 0.22928638 0.94257330
0.10131885 0.46681421 0.69048495
0.09617911 0.23047891 0.81495237
0.34955583 0.30797826 0.06266065
0.35003788 0.38532274 0.44390589
0.59960758 0.30812803 0.19248747
0.60051506 0.38402553 0.31828726
0.35282876 0.54112938 0.43472922
0.60796343 0.54164819 0.31115565
0.35359198 0.45884405 0.06876246
0.34553505 0.22973565 0.44209112
0.60265941 0.46083171 0.19868239
0.59580812 0.22970183 0.31387361
0.34912301 0.30808962 0.56463856
0.35096642 0.38481010 0.93969817
0.59938135 0.30872565 0.69356650
0.60005079 0.38682559 0.81230192
0.35379791 0.53710462 0.95344516
0.60085007 0.54168324 0.81881944
0.35148834 0.46430476 0.56028018
0.34622256 0.22928141 0.94271203
0.60122077 0.46505536 0.69086369
0.59599549 0.22999017 0.81460352
0.58859657 0.66290511 0.74509026
0.33679349 0.59194550 0.52423390
0.11299245 0.58948931 0.20839163
0.33488345 0.17817631 0.54035751
0.08458786 0.17746496 0.21591867
0.36402953 0.58936308 0.04683985
0.10967728 0.60435660 0.78063696
0.33486146 0.17778477 0.04106467
0.08496721 0.17996123 0.71386619
0.87503245 0.59090299 0.53957427
0.61685777 0.59137699 0.20986807
0.83462202 0.17852822 0.54075818
0.58501889 0.17806519 0.21585630
0.86136899 0.59006590 0.04416334
0.59494841 0.59720441 0.74415803
0.83487396 0.17778142 0.04089492
0.58479489 0.17919211 0.71430303
0.01264322 0.59432600 0.14900291
0.93376698 0.17530375 0.60099809
0.18358445 0.17389781 0.15579799
0.26360999 0.59417150 0.10679842
0.11053183 0.62598669 0.70277576
0.93388419 0.17408613 0.10097951
0.18453091 0.17605434 0.65415702
0.95052590 0.62229221 0.53171780
0.51484403 0.59562149 0.15167784
0.43392675 0.17472957 0.60056560
0.68401053 0.17443142 0.15574242
0.76245949 0.59465135 0.10568759
0.43385431 0.17425037 0.10121243
0.68412040 0.17560618 0.65428584
0.43820009 0.75266389 0.65279601
0.44347605 0.68901086 0.64562067
0.78482243 0.68071303 0.71950533
0.26618914 0.68282562 0.39241639
0.54568823 0.67927146 0.88426658
0.14102023 0.66198467 0.58571550
0.43665256 0.79167435 0.65981551
0.55270963 0.65938605 0.45280505
position of ions in cartesian coordinates (Angst):
6.51060409 7.79906476 0.67808660
6.51538709 9.75730148 4.81563456
0.76276175 7.79141422 2.08689951
0.76430165 9.71491657 3.44440320
6.59215725 13.74558358 4.76397356
0.79834988 13.62343354 3.30665415
6.50067386 11.62359828 0.71862738
6.48223897 5.82459469 4.79277271
0.76353136 11.61767296 2.08855371
0.73295145 5.80480202 3.39898956
2.69032927 16.69469471 5.61003118
6.51450384 7.80569490 6.12494365
6.51081988 9.73996165 10.17405849
0.76563350 7.84081120 7.52792872
0.77160926 9.83372734 8.80999078
6.53115882 13.61601955 10.30717147
0.79287000 13.76187896 8.89359514
6.52289425 11.75922540 6.07383665
6.48274527 5.80695272 10.21491192
0.77641648 11.82263005 7.48296493
0.73703014 5.83715497 8.83185072
2.67868128 7.79991901 0.67906976
2.68237528 9.75876078 4.81072355
4.59485285 7.80371211 2.08603676
4.60180696 9.72590738 3.44936179
2.70376207 13.70475090 4.71127359
4.65888456 13.71789039 3.37207468
2.70961070 11.62077618 0.74519666
2.64786964 5.81833102 4.79105641
4.61823932 11.67111605 2.15317272
4.56573720 5.81747449 3.40152992
2.67536454 7.80273933 6.11913488
2.68949077 9.74577755 10.18375339
4.59311922 7.81884756 7.51636049
4.59824921 9.79682226 8.80312711
2.71118876 13.60281903 10.33273309
4.60437417 13.71877807 8.87375916
2.69349030 11.75907521 6.07190198
2.65313810 5.80682685 10.21641537
4.60721488 11.77808506 7.48706943
4.56717304 5.82477704 8.82807014
4.51047438 16.78886740 8.07473687
2.58088219 14.99173012 5.68125908
0.86587244 14.92952416 2.25839428
2.56624537 4.51252886 5.85599483
0.64820523 4.49451307 2.33996677
2.78959469 14.92632724 0.50761563
0.84046796 15.30605612 8.45996570
2.56607685 4.50261264 0.44502851
0.65111223 4.55773410 7.73635351
6.70546117 14.96532731 5.84750665
4.72704278 14.97733192 2.27439484
6.39579200 4.52144141 5.86033699
4.48305826 4.50971461 2.33929085
6.60075671 14.94412700 0.47860960
4.55914916 15.12491833 8.06463405
6.39772264 4.50252780 0.44318888
4.48134172 4.53825522 7.74108765
0.09688626 15.05201914 1.61478328
7.15554974 4.43977783 6.51317256
1.40682600 4.40417072 1.68842333
2.02006971 15.04810624 1.15740225
0.84701647 15.85386411 7.61616363
7.15644794 4.40894015 1.09434120
1.41407882 4.45878743 7.08926971
7.28397502 15.76029697 5.76236405
3.94530129 15.08482898 1.64377219
3.32522408 4.42523604 6.50848555
5.24164109 4.41768503 1.68782110
5.84280332 15.06025902 1.14536389
3.32466896 4.41309972 1.09686542
5.24248304 4.44743724 7.09066576
3.35797111 19.06211621 7.07452009
3.39840132 17.45002684 6.99675906
6.01417276 17.23987434 7.79746633
2.03983400 17.29337822 4.25271845
4.18166348 17.20336485 9.58302684
1.08065212 16.76555615 6.34755116
3.34611223 20.05010292 7.15059223
4.23546917 16.69974298 4.90716606
--------------------------------------------------------------------------------------------------------
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 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. 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 2355
Maximum index for augmentation-charges 4215 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2096965E+04 (-0.1161137E+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 = 24120.92939736
-Hartree energ DENC = -38295.26500899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25860928
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00308828
eigenvalues EBANDS = -539.04865120
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.96478761 eV
energy without entropy = 2096.96169934 energy(sigma->0) = 2096.96375819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2239880E+04 (-0.2149884E+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 = 24120.92939736
-Hartree energ DENC = -38295.26500899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25860928
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01493048
eigenvalues EBANDS = -2778.94094829
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91566727 eV
energy without entropy = -142.93059775 energy(sigma->0) = -142.92064410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3235410E+03 (-0.3202010E+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 = 24120.92939736
-Hartree energ DENC = -38295.26500899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25860928
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01515474
eigenvalues EBANDS = -3102.45183523
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.45663944 eV
energy without entropy = -466.44148470 energy(sigma->0) = -466.45158786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1275111E+02 (-0.1270293E+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 = 24120.92939736
-Hartree energ DENC = -38295.26500899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25860928
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01586514
eigenvalues EBANDS = -3115.20223205
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.20774665 eV
energy without entropy = -479.19188151 energy(sigma->0) = -479.20245827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.4585624E+00 (-0.4583125E+00)
number of electron 325.9999788 magnetization
augmentation part 12.2039471 magnetization
Broyden mixing:
rms(total) = 0.42732E+01 rms(broyden)= 0.42699E+01
rms(prec ) = 0.44563E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24120.92939736
-Hartree energ DENC = -38295.26500899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25860928
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01588750
eigenvalues EBANDS = -3115.66077208
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.66630905 eV
energy without entropy = -479.65042154 energy(sigma->0) = -479.66101321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3251193E+02 (-0.1425625E+02)
number of electron 325.9999822 magnetization
augmentation part 9.4467111 magnetization
Broyden mixing:
rms(total) = 0.27123E+01 rms(broyden)= 0.27104E+01
rms(prec ) = 0.27733E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9091
0.9091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24120.92939736
-Hartree energ DENC = -38700.34765441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.48775855
PAW double counting = 19907.88283367 -19238.90131543
entropy T*S EENTRO = 0.01021261
eigenvalues EBANDS = -2698.09748127
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.15437471 eV
energy without entropy = -447.16458732 energy(sigma->0) = -447.15777892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1929294E+01 (-0.7518640E+01)
number of electron 325.9999828 magnetization
augmentation part 9.1047977 magnetization
Broyden mixing:
rms(total) = 0.13674E+01 rms(broyden)= 0.13656E+01
rms(prec ) = 0.14346E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9947
1.1974 0.7920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24120.92939736
-Hartree energ DENC = -38755.41430551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.50363993
PAW double counting = 26900.62595490 -26231.68020561
entropy T*S EENTRO = -0.01434934
eigenvalues EBANDS = -2648.91567419
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.08366826 eV
energy without entropy = -449.06931892 energy(sigma->0) = -449.07888515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) : 0.2828635E+01 (-0.8231029E+00)
number of electron 325.9999825 magnetization
augmentation part 9.0866298 magnetization
Broyden mixing:
rms(total) = 0.85632E+00 rms(broyden)= 0.85459E+00
rms(prec ) = 0.90850E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0535
1.4668 1.1553 0.5383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24120.92939736
-Hartree energ DENC = -38763.21249455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.05441123
PAW double counting = 30843.80919653 -30174.44528176
entropy T*S EENTRO = -0.02400458
eigenvalues EBANDS = -2641.24813203
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.25503360 eV
energy without entropy = -446.23102902 energy(sigma->0) = -446.24703207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.5546370E+00 (-0.1454809E+01)
number of electron 325.9999824 magnetization
augmentation part 9.4110253 magnetization
Broyden mixing:
rms(total) = 0.48368E+00 rms(broyden)= 0.48074E+00
rms(prec ) = 0.56082E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1428
2.1840 0.9659 0.9659 0.4555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24120.92939736
-Hartree energ DENC = -38782.60528497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.76105038
PAW double counting = 33201.09668522 -32531.61260301
entropy T*S EENTRO = -0.00682345
eigenvalues EBANDS = -2624.25396633
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.80967059 eV
energy without entropy = -446.80284714 energy(sigma->0) = -446.80739611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.7976016E+00 (-0.6256098E-01)
number of electron 325.9999823 magnetization
augmentation part 9.1952539 magnetization
Broyden mixing:
rms(total) = 0.34025E+00 rms(broyden)= 0.33783E+00
rms(prec ) = 0.37542E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1326
2.2584 1.0799 1.0799 0.8395 0.4054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24120.92939736
-Hartree energ DENC = -38808.85919618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51124195
PAW double counting = 34968.26712274 -34299.03810333
entropy T*S EENTRO = -0.04900423
eigenvalues EBANDS = -2599.65540150
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01206898 eV
energy without entropy = -445.96306475 energy(sigma->0) = -445.99573424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1171803E+00 (-0.2540468E+00)
number of electron 325.9999825 magnetization
augmentation part 9.3249716 magnetization
Broyden mixing:
rms(total) = 0.41347E+00 rms(broyden)= 0.41095E+00
rms(prec ) = 0.48264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1006
2.3085 1.4984 0.9497 0.9497 0.5519 0.3453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24120.92939736
-Hartree energ DENC = -38814.06011159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93596221
PAW double counting = 35022.94969767 -34353.66056981
entropy T*S EENTRO = 0.01485501
eigenvalues EBANDS = -2595.12035433
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.12924927 eV
energy without entropy = -446.14410428 energy(sigma->0) = -446.13420094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.1159103E+00 (-0.2078202E+00)
number of electron 325.9999825 magnetization
augmentation part 9.1327920 magnetization
Broyden mixing:
rms(total) = 0.30689E+00 rms(broyden)= 0.30355E+00
rms(prec ) = 0.34580E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2020
2.3419 2.3419 0.9720 0.9720 0.9574 0.5161 0.3124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24120.92939736
-Hartree energ DENC = -38812.59941639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14089988
PAW double counting = 35024.60878035 -34355.28019596
entropy T*S EENTRO = -0.04964136
eigenvalues EBANDS = -2596.64503705
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01333897 eV
energy without entropy = -445.96369761 energy(sigma->0) = -445.99679185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.3522187E-01 (-0.1579326E+00)
number of electron 325.9999825 magnetization
augmentation part 9.3208869 magnetization
Broyden mixing:
rms(total) = 0.34805E+00 rms(broyden)= 0.34586E+00
rms(prec ) = 0.40282E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1376
2.3948 2.3948 0.9616 0.9616 0.9126 0.7033 0.4772 0.2946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24120.92939736
-Hartree energ DENC = -38810.22316461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88733550
PAW double counting = 34715.84659254 -34046.36396398
entropy T*S EENTRO = -0.01929238
eigenvalues EBANDS = -2598.98733949
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.04856084 eV
energy without entropy = -446.02926847 energy(sigma->0) = -446.04213005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.8612930E-01 (-0.3681029E-01)
number of electron 325.9999824 magnetization
augmentation part 9.2320003 magnetization
Broyden mixing:
rms(total) = 0.32946E-01 rms(broyden)= 0.26262E-01
rms(prec ) = 0.30809E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1335
2.4536 2.4536 1.1585 0.9496 0.9496 0.7339 0.7339 0.4753 0.2935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24120.92939736
-Hartree energ DENC = -38809.27464549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98408720
PAW double counting = 34711.97713873 -34042.49351262
entropy T*S EENTRO = -0.07603996
eigenvalues EBANDS = -2599.89073097
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96243154 eV
energy without entropy = -445.88639159 energy(sigma->0) = -445.93708489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1013210E-01 (-0.1975956E-02)
number of electron 325.9999824 magnetization
augmentation part 9.2189360 magnetization
Broyden mixing:
rms(total) = 0.61143E-01 rms(broyden)= 0.60684E-01
rms(prec ) = 0.69452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1252
2.5814 2.5814 1.2224 0.9028 0.9028 0.8175 0.8175 0.6521 0.4797 0.2940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24120.92939736
-Hartree energ DENC = -38809.55386545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03411894
PAW double counting = 34709.23706651 -34039.74817289
entropy T*S EENTRO = -0.07824540
eigenvalues EBANDS = -2599.67473692
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97256364 eV
energy without entropy = -445.89431824 energy(sigma->0) = -445.94648184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.3025350E-03 (-0.7799570E-03)
number of electron 325.9999824 magnetization
augmentation part 9.2375017 magnetization
Broyden mixing:
rms(total) = 0.18861E-01 rms(broyden)= 0.18405E-01
rms(prec ) = 0.23259E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1399
2.9120 2.3478 1.6461 0.9844 0.9844 0.8806 0.7148 0.7148 0.5878 0.4721
0.2938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24120.92939736
-Hartree energ DENC = -38809.51745416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04623630
PAW double counting = 34666.58913527 -33997.08772334
entropy T*S EENTRO = -0.07770343
eigenvalues EBANDS = -2599.73602331
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97226110 eV
energy without entropy = -445.89455768 energy(sigma->0) = -445.94635996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2094596E-02 (-0.2770971E-03)
number of electron 325.9999824 magnetization
augmentation part 9.2264965 magnetization
Broyden mixing:
rms(total) = 0.18751E-01 rms(broyden)= 0.18649E-01
rms(prec ) = 0.22182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1709
3.0349 2.2680 2.2680 0.8773 0.8773 0.9476 0.9476 0.7454 0.7454 0.5638
0.4820 0.2940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24120.92939736
-Hartree energ DENC = -38809.57673669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08720055
PAW double counting = 34659.46255411 -33989.96652123
entropy T*S EENTRO = -0.07854801
eigenvalues EBANDS = -2599.71357600
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97435570 eV
energy without entropy = -445.89580769 energy(sigma->0) = -445.94817303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.3135390E-02 (-0.5682355E-03)
number of electron 325.9999825 magnetization
augmentation part 9.2398612 magnetization
Broyden mixing:
rms(total) = 0.37861E-01 rms(broyden)= 0.37668E-01
rms(prec ) = 0.44194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2131
3.4142 2.2738 2.2738 1.2282 0.9648 0.9648 0.9015 0.9015 0.7317 0.7317
0.6062 0.4838 0.2940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24120.92939736
-Hartree energ DENC = -38809.48489416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08845405
PAW double counting = 34652.34000389 -33982.85044562
entropy T*S EENTRO = -0.07765414
eigenvalues EBANDS = -2599.80422667
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97749109 eV
energy without entropy = -445.89983694 energy(sigma->0) = -445.95160637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.1950396E-02 (-0.7591396E-03)
number of electron 325.9999824 magnetization
augmentation part 9.2224234 magnetization
Broyden mixing:
rms(total) = 0.31883E-01 rms(broyden)= 0.31554E-01
rms(prec ) = 0.36412E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2418
3.2484 2.5138 2.5138 1.8063 0.9191 0.9191 0.9687 0.9687 0.7871 0.7871
0.2941 0.6008 0.5648 0.4929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24120.92939736
-Hartree energ DENC = -38808.79970167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08107360
PAW double counting = 34644.19593001 -33974.70401125
entropy T*S EENTRO = -0.07812757
eigenvalues EBANDS = -2600.48587617
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97944148 eV
energy without entropy = -445.90131391 energy(sigma->0) = -445.95339896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1373204E-02 (-0.8820922E-04)
number of electron 325.9999824 magnetization
augmentation part 9.2295217 magnetization
Broyden mixing:
rms(total) = 0.12612E-01 rms(broyden)= 0.12597E-01
rms(prec ) = 0.14359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
3.7792 2.7889 2.3595 1.8715 0.9859 0.9859 1.0148 1.0148 0.8116 0.8116
0.6964 0.6964 0.2941 0.5439 0.4895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24120.92939736
-Hartree energ DENC = -38808.47513801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06757656
PAW double counting = 34647.03590538 -33977.54108627
entropy T*S EENTRO = -0.07796483
eigenvalues EBANDS = -2600.80137910
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98081469 eV
energy without entropy = -445.90284986 energy(sigma->0) = -445.95482641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.9252374E-03 (-0.5115809E-04)
number of electron 325.9999824 magnetization
augmentation part 9.2322343 magnetization
Broyden mixing:
rms(total) = 0.26557E-02 rms(broyden)= 0.24747E-02
rms(prec ) = 0.28361E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3303
4.8439 2.6783 2.4688 1.8055 1.1090 1.1090 1.0457 1.0457 0.8342 0.8342
0.2941 0.7587 0.7587 0.6684 0.4907 0.5393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24120.92939736
-Hartree energ DENC = -38808.50389159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07679393
PAW double counting = 34648.59865560 -33979.10533661
entropy T*S EENTRO = -0.07815180
eigenvalues EBANDS = -2600.78108102
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98173992 eV
energy without entropy = -445.90358812 energy(sigma->0) = -445.95568932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.5710843E-03 (-0.2183590E-04)
number of electron 325.9999825 magnetization
augmentation part 9.2321462 magnetization
Broyden mixing:
rms(total) = 0.62781E-02 rms(broyden)= 0.62511E-02
rms(prec ) = 0.70719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3360
5.2950 2.9580 2.3765 1.7139 1.3168 0.9182 0.9182 0.8886 0.8886 0.9810
0.8602 0.8602 0.2941 0.7068 0.7068 0.5385 0.4909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24120.92939736
-Hartree energ DENC = -38808.48563173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08040574
PAW double counting = 34651.46621693 -33981.97370286
entropy T*S EENTRO = -0.07825285
eigenvalues EBANDS = -2600.80261782
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98231101 eV
energy without entropy = -445.90405816 energy(sigma->0) = -445.95622673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.2183031E-03 (-0.3198688E-05)
number of electron 325.9999825 magnetization
augmentation part 9.2329343 magnetization
Broyden mixing:
rms(total) = 0.70414E-02 rms(broyden)= 0.70386E-02
rms(prec ) = 0.80488E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3600
5.8431 2.7903 2.3231 1.7978 1.7978 1.0060 1.0060 0.9394 0.9394 0.8235
0.8235 0.8442 0.8442 0.2941 0.6906 0.6906 0.4908 0.5366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24120.92939736
-Hartree energ DENC = -38808.40692348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07642673
PAW double counting = 34651.89150611 -33982.39856933
entropy T*S EENTRO = -0.07827644
eigenvalues EBANDS = -2600.87796447
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98252931 eV
energy without entropy = -445.90425287 energy(sigma->0) = -445.95643717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1061292E-03 (-0.7424105E-05)
number of electron 325.9999825 magnetization
augmentation part 9.2315671 magnetization
Broyden mixing:
rms(total) = 0.80963E-03 rms(broyden)= 0.67161E-03
rms(prec ) = 0.81991E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3972
6.3498 2.8316 2.2922 2.2922 1.7511 1.0187 1.0187 0.9429 0.9429 0.9784
0.9784 0.8453 0.8453 0.2941 0.7234 0.7234 0.6878 0.4907 0.5392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24120.92939736
-Hartree energ DENC = -38808.35417158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07582587
PAW double counting = 34650.93819501 -33981.44545211
entropy T*S EENTRO = -0.07832607
eigenvalues EBANDS = -2600.92997813
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98263544 eV
energy without entropy = -445.90430938 energy(sigma->0) = -445.95652675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.1465860E-03 (-0.1714664E-05)
number of electron 325.9999825 magnetization
augmentation part 9.2320918 magnetization
Broyden mixing:
rms(total) = 0.24129E-02 rms(broyden)= 0.24114E-02
rms(prec ) = 0.27853E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4507
7.0555 3.1442 2.5432 2.5432 1.0548 1.0548 1.3412 1.3412 0.9868 0.9868
0.8404 0.8404 0.9791 0.2941 0.7800 0.7800 0.7094 0.7094 0.4906 0.5398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24120.92939736
-Hartree energ DENC = -38808.35639740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07638466
PAW double counting = 34652.15515194 -33982.66277728
entropy T*S EENTRO = -0.07827087
eigenvalues EBANDS = -2600.92814465
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98278203 eV
energy without entropy = -445.90451116 energy(sigma->0) = -445.95669174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.1072237E-03 (-0.1534600E-05)
number of electron 325.9999825 magnetization
augmentation part 9.2312375 magnetization
Broyden mixing:
rms(total) = 0.68369E-03 rms(broyden)= 0.64981E-03
rms(prec ) = 0.76327E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4484
7.2527 3.2503 2.4917 2.4917 1.5736 1.2462 1.2462 0.9956 0.9956 0.9763
0.9763 0.8562 0.8562 0.2941 0.8866 0.7926 0.7926 0.7060 0.7060 0.4907
0.5393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24120.92939736
-Hartree energ DENC = -38808.33165208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07673368
PAW double counting = 34653.02252707 -33983.53034144
entropy T*S EENTRO = -0.07826761
eigenvalues EBANDS = -2600.95316044
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98288925 eV
energy without entropy = -445.90462164 energy(sigma->0) = -445.95680005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.2457453E-04 (-0.2319964E-06)
number of electron 325.9999825 magnetization
augmentation part 9.2313084 magnetization
Broyden mixing:
rms(total) = 0.36554E-03 rms(broyden)= 0.36529E-03
rms(prec ) = 0.41329E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4710
7.2877 3.5122 2.5221 2.4762 1.6913 1.6913 1.0690 1.0690 1.1216 1.1216
1.0156 1.0156 0.8422 0.8422 0.2941 0.7969 0.7969 0.7434 0.7118 0.7118
0.4906 0.5396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24120.92939736
-Hartree energ DENC = -38808.32240633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07639421
PAW double counting = 34652.59146718 -33983.09924350
entropy T*S EENTRO = -0.07826551
eigenvalues EBANDS = -2600.96213145
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98291383 eV
energy without entropy = -445.90464832 energy(sigma->0) = -445.95682532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.2705316E-04 (-0.2732967E-06)
number of electron 325.9999824 magnetization
augmentation part 9.2313724 magnetization
Broyden mixing:
rms(total) = 0.54916E-03 rms(broyden)= 0.54896E-03
rms(prec ) = 0.60534E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4669
7.4495 3.6279 2.4493 2.4493 1.8855 1.8855 1.1012 1.1012 0.9972 0.9972
0.9649 0.9649 0.2941 0.8318 0.8318 0.9544 0.9544 0.7770 0.7770 0.7077
0.7077 0.4906 0.5396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24120.92939736
-Hartree energ DENC = -38808.30410153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07573759
PAW double counting = 34652.03611071 -33982.54371082
entropy T*S EENTRO = -0.07827222
eigenvalues EBANDS = -2600.97997618
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98294088 eV
energy without entropy = -445.90466866 energy(sigma->0) = -445.95685014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8612376E-05 (-0.7480470E-07)
number of electron 325.9999824 magnetization
augmentation part 9.2313724 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24120.92939736
-Hartree energ DENC = -38808.30544850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07602509
PAW double counting = 34652.09762178 -33982.60529969
entropy T*S EENTRO = -0.07827782
eigenvalues EBANDS = -2600.97884192
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98294949 eV
energy without entropy = -445.90467167 energy(sigma->0) = -445.95685689
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.9398 2 -89.9433 3 -89.9333 4 -89.9235 5 -90.0745
6 -90.0841 7 -89.8150 8 -90.2832 9 -89.8060 10 -90.2754
11 -89.7833 12 -89.9041 13 -89.9425 14 -89.9321 15 -90.0274
16 -90.2458 17 -90.1985 18 -89.9218 19 -90.2680 20 -89.9838
21 -90.2831 22 -89.9377 23 -89.9483 24 -89.9384 25 -89.9144
26 -89.9876 27 -90.1511 28 -89.8133 29 -90.2853 30 -89.8382
31 -90.2779 32 -89.9053 33 -89.9491 34 -89.9164 35 -89.9919
36 -90.2193 37 -90.3247 38 -89.9184 39 -90.2678 40 -89.9814
41 -90.2801 42 -90.0330 43 -76.0781 44 -76.8526 45 -77.0539
46 -77.0546 47 -76.8174 48 -76.2933 49 -77.0555 50 -77.0631
51 -76.3809 52 -76.8391 53 -77.0472 54 -77.0543 55 -76.8514
56 -76.5676 57 -77.0571 58 -77.0517 59 -40.0410 60 -40.3627
61 -40.3906 62 -39.9390 63 -39.3647 64 -40.3886 65 -40.3655
66 -39.9368 67 -40.0121 68 -40.3727 69 -40.3877 70 -39.9407
71 -40.3886 72 -40.3586 73 -37.2965 74 -67.9100 75 -80.2204
76 -79.4599 77 -80.2676 78 -79.7299 79 -77.6984 80 -79.1452
E-fermi : -0.9639 XC(G=0): -5.5292 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.1711 2.00000
3 -24.0687 2.00000
4 -23.4033 2.00000
5 -22.9164 2.00000
6 -21.8937 2.00000
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24 -12.4448 2.00000
25 -11.7512 2.00000
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32 -10.4919 2.00000
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120 -4.0043 2.00000
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130 -3.5655 2.00000
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133 -3.3992 2.00000
134 -3.3034 2.00000
135 -3.2376 2.00000
136 -3.2362 2.00000
137 -2.9426 2.00000
138 -2.6911 2.00000
139 -2.6816 2.00000
140 -2.6184 2.00000
141 -2.5107 2.00000
142 -2.4354 2.00000
143 -2.4178 2.00000
144 -2.3807 2.00000
145 -2.3763 2.00000
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148 -2.2977 2.00000
149 -2.2674 2.00000
150 -2.1604 2.00000
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152 -2.0482 2.00000
153 -2.0336 2.00000
154 -1.9356 2.00000
155 -1.9178 2.00000
156 -1.8939 2.00000
157 -1.8541 2.00000
158 -1.7508 2.00000
159 -1.6604 2.00001
160 -1.5260 2.00052
161 -1.1000 1.90595
162 -1.0036 1.32846
163 -0.9864 1.18914
164 -0.6640 -0.05535
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166 0.5505 -0.00000
167 0.5568 -0.00000
168 0.6180 -0.00000
169 0.6181 -0.00000
170 0.6264 -0.00000
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174 0.8990 -0.00000
175 0.9944 -0.00000
176 1.0920 -0.00000
177 1.1463 -0.00000
178 1.2802 -0.00000
179 1.5255 -0.00000
180 1.5351 -0.00000
181 1.6291 -0.00000
182 1.6448 -0.00000
183 1.9765 -0.00000
184 1.9906 -0.00000
185 2.0485 -0.00000
186 2.1320 -0.00000
187 2.1848 -0.00000
188 2.2269 -0.00000
189 2.3145 -0.00000
190 2.3511 -0.00000
191 2.3803 -0.00000
192 2.3986 -0.00000
193 2.4498 -0.00000
194 2.4867 -0.00000
195 2.5422 -0.00000
196 2.7064 -0.00000
197 2.7217 -0.00000
198 2.7679 -0.00000
199 2.9136 -0.00000
200 2.9920 -0.00000
201 3.0880 -0.00000
202 3.0982 -0.00000
203 3.1074 -0.00000
204 3.1420 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6804 2.00000
2 -24.1701 2.00000
3 -24.0686 2.00000
4 -23.4039 2.00000
5 -22.9149 2.00000
6 -21.8927 2.00000
7 -21.6376 2.00000
8 -21.6346 2.00000
9 -21.6042 2.00000
10 -21.6016 2.00000
11 -21.5160 2.00000
12 -21.4969 2.00000
13 -20.9460 2.00000
14 -20.9437 2.00000
15 -20.9070 2.00000
16 -20.9039 2.00000
17 -20.6747 2.00000
18 -20.6670 2.00000
19 -20.6325 2.00000
20 -20.5552 2.00000
21 -20.4050 2.00000
22 -20.0679 2.00000
23 -14.8734 2.00000
24 -11.9162 2.00000
25 -11.9095 2.00000
26 -11.2736 2.00000
27 -11.2595 2.00000
28 -11.0303 2.00000
29 -11.0228 2.00000
30 -10.9094 2.00000
31 -10.9028 2.00000
32 -10.7275 2.00000
33 -10.7093 2.00000
34 -10.5957 2.00000
35 -10.5618 2.00000
36 -10.3820 2.00000
37 -10.3751 2.00000
38 -10.3413 2.00000
39 -10.3344 2.00000
40 -9.7896 2.00000
41 -9.7622 2.00000
42 -9.6540 2.00000
43 -9.6428 2.00000
44 -9.5965 2.00000
45 -9.4813 2.00000
46 -9.4757 2.00000
47 -9.4480 2.00000
48 -9.3653 2.00000
49 -9.2666 2.00000
50 -8.7546 2.00000
51 -8.7138 2.00000
52 -8.5877 2.00000
53 -8.5483 2.00000
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55 -8.4446 2.00000
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58 -7.7225 2.00000
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63 -7.4194 2.00000
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65 -7.0298 2.00000
66 -6.9507 2.00000
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70 -6.5959 2.00000
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100 -4.9608 2.00000
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128 -3.7634 2.00000
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130 -3.6240 2.00000
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139 -3.1372 2.00000
140 -3.1110 2.00000
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142 -2.9942 2.00000
143 -2.9637 2.00000
144 -2.9052 2.00000
145 -2.6453 2.00000
146 -2.5593 2.00000
147 -2.4188 2.00000
148 -2.4147 2.00000
149 -2.3032 2.00000
150 -2.2878 2.00000
151 -2.2196 2.00000
152 -2.2166 2.00000
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160 -1.8643 2.00000
161 -1.8097 2.00000
162 -1.7407 2.00000
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168 0.7700 -0.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.0683 2.00000
4 -23.4029 2.00000
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160 -1.3402 2.02299
161 -1.3275 2.02749
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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 30306.11746-36076.26416 29891.01028 47.58340 71.50224 -2.23211
Hartree 34709.13926-29696.52294 33795.73874 7.03821 75.81607 13.39019
E(xc) -1328.20721 -1329.77089 -1327.54007 0.27609 -0.14789 -0.24872
Local -69273.23377 61505.62519-67908.18971 -53.29136 -153.73356 -19.33448
n-local 889.03847 908.02620 908.42916 -1.23780 0.46665 4.01655
augment -22.35162 -20.73071 -24.16252 -0.16610 0.23559 0.90627
Kinetic 4567.78993 4545.91204 4502.58037 -1.14124 5.94373 2.73243
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.1508227 -19.1686122 -17.5771047 -0.9388007 0.0828208 -0.7698518
in kB -5.4471906 -14.6018283 -13.3894860 -0.7151382 0.0630893 -0.5864402
external PRESSURE = -11.1461683 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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-.416E+02 0.111E+03 -.308E+02 0.469E+02 -.112E+03 0.355E+02 -.530E+01 0.894E+00 -.469E+01 -.328E-04 -.260E-03 -.204E-05
-.413E+02 0.110E+03 0.300E+02 0.466E+02 -.111E+03 -.347E+02 -.528E+01 0.923E+00 0.463E+01 0.570E-06 -.815E-04 0.148E-04
-.231E+02 -.126E+03 0.257E+02 0.276E+02 0.133E+03 -.262E+02 -.451E+01 -.644E+01 0.451E+00 0.432E-04 0.687E-03 0.143E-03
0.383E+02 -.845E+02 0.305E+02 -.435E+02 0.855E+02 -.348E+02 0.523E+01 -.991E+00 0.434E+01 0.192E-04 0.338E-03 0.134E-03
-.414E+02 0.111E+03 -.311E+02 0.467E+02 -.112E+03 0.358E+02 -.529E+01 0.848E+00 -.469E+01 0.788E-05 -.888E-04 -.197E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.883E+00 0.470E+01 0.138E-04 -.267E-03 -.307E-04
0.326E+02 -.858E+02 -.315E+02 -.374E+02 0.869E+02 0.359E+02 0.484E+01 -.102E+01 -.436E+01 -.205E-03 0.314E-03 0.194E-03
-.416E+02 0.111E+03 -.310E+02 0.469E+02 -.112E+03 0.357E+02 -.530E+01 0.865E+00 -.470E+01 -.725E-06 -.265E-03 0.209E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.867E+00 0.465E+01 0.224E-04 -.833E-04 -.121E-04
0.243E+01 -.567E+02 0.215E+01 -.243E+01 0.506E+02 -.263E+01 -.584E-01 0.645E+01 0.512E+00 0.371E-04 -.153E-02 -.813E-04
0.266E+02 -.595E+03 -.573E+02 -.317E+02 0.609E+03 0.571E+02 0.509E+01 -.137E+02 0.215E+00 0.158E-03 0.131E-02 0.387E-03
-.209E+03 -.822E+03 -.510E+02 0.254E+03 0.837E+03 0.424E+02 -.446E+02 -.147E+02 0.853E+01 -.360E-02 0.337E-02 -.296E-02
0.125E+03 -.865E+03 0.336E+03 -.142E+03 0.883E+03 -.374E+03 0.172E+02 -.177E+02 0.375E+02 0.190E-02 0.231E-02 0.439E-02
0.421E+02 -.804E+03 -.322E+03 -.523E+02 0.818E+03 0.367E+03 0.101E+02 -.139E+02 -.442E+02 -.172E-02 0.302E-02 -.575E-02
0.189E+03 -.756E+03 -.329E+02 -.212E+03 0.766E+03 0.403E+02 0.229E+02 -.104E+02 -.735E+01 0.388E-02 0.531E-02 0.212E-02
0.120E+02 -.817E+03 -.244E+02 -.127E+02 0.862E+03 0.278E+02 0.715E+00 -.453E+02 -.342E+01 0.871E-05 -.496E-02 -.288E-03
-.239E+03 -.698E+03 0.231E+03 0.271E+03 0.701E+03 -.246E+03 -.323E+02 -.322E+01 0.148E+02 -.116E-02 0.526E-02 0.656E-02
-----------------------------------------------------------------------------------------------
-.771E+02 0.710E+02 0.371E+02 0.227E-12 -.102E-11 0.853E-13 0.772E+02 -.711E+02 -.370E+02 -.141E-02 0.476E-01 0.281E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51060 7.79906 0.67809 0.001985 0.000253 -0.002233
6.51539 9.75730 4.81563 -0.000525 0.000466 0.004494
0.76276 7.79141 2.08690 0.002710 -0.000447 0.004548
0.76430 9.71492 3.44440 0.008654 0.005238 0.009041
6.59216 13.74558 4.76397 0.038324 -0.001286 0.007844
0.79835 13.62343 3.30665 -0.012231 -0.015854 -0.032974
6.50067 11.62360 0.71863 0.004897 0.005238 -0.012756
6.48224 5.82459 4.79277 0.001594 0.000473 0.003540
0.76353 11.61767 2.08855 0.004366 -0.000806 0.003144
0.73295 5.80480 3.39899 0.002246 -0.000657 0.000405
2.69033 16.69469 5.61003 0.125441 -0.068120 -0.028820
6.51450 7.80569 6.12494 0.002191 0.000318 -0.001206
6.51082 9.73996 10.17406 0.008473 0.000354 -0.010402
0.76563 7.84081 7.52793 0.005190 0.008108 0.001671
0.77161 9.83373 8.80999 0.002387 0.007372 -0.018279
6.53116 13.61602 10.30717 -0.004110 0.003232 0.007647
0.79287 13.76188 8.89360 0.005648 -0.108922 0.033295
6.52289 11.75923 6.07384 -0.000182 0.014181 -0.007062
6.48275 5.80695 10.21491 0.003390 0.000411 0.001186
0.77642 11.82263 7.48296 0.006887 0.007330 -0.002693
0.73703 5.83715 8.83185 0.005311 0.005382 -0.003380
2.67868 7.79992 0.67907 0.000428 -0.004558 -0.003068
2.68238 9.75876 4.81072 0.005009 -0.018018 0.007983
4.59485 7.80371 2.08604 0.000166 0.003479 0.006719
4.60181 9.72591 3.44936 -0.003573 0.008694 0.004232
2.70376 13.70475 4.71127 -0.007610 0.001672 0.036071
4.65888 13.71789 3.37207 0.026447 -0.003143 0.002928
2.70961 11.62078 0.74520 0.005179 -0.000802 -0.006353
2.64787 5.81833 4.79106 0.001488 0.009992 0.004979
4.61824 11.67112 2.15317 0.016359 0.012304 -0.002237
4.56574 5.81747 3.40153 -0.000630 -0.003191 0.000051
2.67536 7.80274 6.11913 0.002418 0.004865 -0.006423
2.68949 9.74578 10.18375 -0.002798 -0.004549 -0.003276
4.59312 7.81885 7.51636 -0.002297 0.004100 -0.000827
4.59825 9.79682 8.80313 0.000410 0.013221 -0.009289
2.71119 13.60282 10.33273 0.009525 -0.013226 0.016498
4.60437 13.71878 8.87376 -0.006200 -0.024797 0.013192
2.69349 11.75908 6.07190 0.000982 -0.045202 0.007381
2.65314 5.80683 10.21642 0.000794 0.001047 0.002247
4.60721 11.77809 7.48707 -0.001627 0.010178 0.003214
4.56717 5.82478 8.82807 0.001318 0.002377 -0.001661
4.51047 16.78887 8.07474 -0.010109 0.026512 -0.020816
2.58088 14.99173 5.68126 -0.032979 0.089049 0.047948
0.86587 14.92952 2.25839 -0.003031 0.016317 -0.014616
2.56625 4.51253 5.85599 0.001472 0.008609 0.002292
0.64821 4.49451 2.33997 0.002206 -0.000460 -0.001095
2.78959 14.92633 0.50762 -0.008555 0.004468 0.010720
0.84047 15.30606 8.45997 -0.012920 0.199792 -0.177481
2.56608 4.50261 0.44503 0.002726 -0.000873 0.002215
0.65111 4.55773 7.73635 0.002647 0.000843 -0.001214
6.70546 14.96533 5.84751 0.006161 -0.050540 0.011786
4.72704 14.97733 2.27439 0.014405 0.001498 -0.036869
6.39579 4.52144 5.86034 0.002552 -0.003775 0.000605
4.48306 4.50971 2.33929 0.002254 -0.004700 -0.001124
6.60076 14.94413 0.47861 -0.008073 0.014151 0.015184
4.55915 15.12492 8.06463 -0.060998 0.022952 -0.009961
6.39772 4.50253 0.44319 0.002106 -0.001889 0.001173
4.48134 4.53826 7.74109 0.003752 -0.001091 -0.000390
0.09689 15.05202 1.61478 0.001155 -0.005134 0.003558
7.15555 4.43978 6.51317 0.000212 -0.001508 -0.001039
1.40683 4.40417 1.68842 0.000643 0.000088 0.001534
2.02007 15.04811 1.15740 -0.002362 0.004826 0.002540
0.84702 15.85386 7.61616 0.118650 -0.059642 0.057407
7.15645 4.40894 1.09434 0.000351 -0.000651 -0.002036
1.41408 4.45879 7.08927 -0.000004 0.003126 0.002458
7.28398 15.76030 5.76236 -0.016644 0.028051 -0.019862
3.94530 15.08483 1.64377 0.004601 0.013235 -0.000495
3.32522 4.42524 6.50849 0.000728 0.004929 -0.002942
5.24164 4.41769 1.68782 0.000281 -0.001466 0.000151
5.84280 15.06026 1.14536 -0.001750 0.001776 0.002805
3.32467 4.41310 1.09687 0.000642 -0.000744 -0.001322
5.24248 4.44744 7.09067 0.001029 -0.001100 0.002547
3.35797 19.06212 7.07452 -0.055269 0.394995 0.034812
3.39840 17.45003 6.99676 -0.060851 -0.010879 -0.000094
6.01417 17.23987 7.79747 0.013500 0.074852 -0.023047
2.03983 17.29338 4.25272 -0.087976 0.057913 0.103308
4.18166 17.20336 9.58303 -0.018278 -0.015659 0.026236
1.08065 16.76556 6.34755 -0.053353 -0.072146 0.040443
3.34611 20.05010 7.15059 0.008542 -0.304314 -0.017259
4.23547 16.69974 4.90717 -0.015901 -0.248118 -0.067431
-----------------------------------------------------------------------------------
total drift: 0.029838 -0.028237 0.075207
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9829494915 eV
energy without entropy= -445.9046716726 energy(sigma->0) = -445.95685689
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.930 0.062 1.715
3 0.725 0.925 0.057 1.707
4 0.723 0.934 0.062 1.720
5 0.705 0.918 0.172 1.795
6 0.714 0.920 0.153 1.787
7 0.727 0.939 0.059 1.725
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.596 0.890 0.456 1.942
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.921 0.056 1.703
15 0.723 0.916 0.059 1.699
16 0.719 0.903 0.153 1.775
17 0.709 0.908 0.187 1.804
18 0.727 0.918 0.055 1.701
19 0.706 0.917 0.149 1.773
20 0.727 0.910 0.054 1.691
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.928 0.061 1.713
24 0.725 0.924 0.057 1.706
25 0.723 0.934 0.063 1.720
26 0.706 0.928 0.185 1.819
27 0.714 0.906 0.153 1.773
28 0.727 0.939 0.059 1.725
29 0.706 0.914 0.148 1.769
30 0.728 0.929 0.058 1.715
31 0.707 0.915 0.148 1.770
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.707
36 0.719 0.905 0.154 1.778
37 0.707 0.903 0.176 1.787
38 0.727 0.920 0.055 1.702
39 0.706 0.917 0.149 1.773
40 0.725 0.916 0.055 1.696
41 0.706 0.915 0.149 1.770
42 0.630 0.952 0.482 2.064
43 1.243 2.953 0.006 4.203
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.937 0.009 4.194
48 1.241 2.955 0.008 4.203
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.947 0.009 4.199
52 1.247 2.940 0.009 4.196
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.238 2.966 0.005 4.209
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.136 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.132 0.006 0.000 0.138
64 0.139 0.006 0.000 0.145
65 0.138 0.006 0.000 0.145
66 0.141 0.006 0.000 0.147
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.134 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 0.129 0.007 0.000 0.136
74 1.009 2.076 0.006 3.091
75 1.475 3.749 0.006 5.230
76 1.473 3.751 0.005 5.229
77 1.474 3.749 0.006 5.229
78 1.471 3.741 0.003 5.216
79 1.471 3.737 0.006 5.215
80 1.476 3.728 0.004 5.208
--------------------------------------------------
tot 61.80 110.34 5.04 177.18
total amount of memory used by VASP MPI-rank0 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. 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): 778.168
User time (sec): 776.452
System time (sec): 1.716
Elapsed time (sec): 778.175
Maximum memory used (kb): 1579336.
Average memory used (kb): N/A
Minor page faults: 176956
Major page faults: 0
Voluntary context switches: 8302