iterations/neb0_image02_iter69_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 23:37:44
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 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.33 2 2.36 23 2.36 3 2.36
5 0.855 0.541 0.436- 51 1.66 6 2.36 27 2.36 18 2.38
6 0.103 0.537 0.308- 44 1.69 5 2.36 9 2.36 26 2.36
7 0.851 0.458 0.065- 13 2.33 16 2.36 9 2.36 30 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.33 6 2.36 28 2.36 7 2.36
10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.336 0.656 0.525- 76 1.59 78 1.62 43 1.62 74 1.69
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 2.33 15 2.36 35 2.36 1 2.36
14 0.099 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 13 2.36 14 2.36 33 2.36 20 2.37
16 0.851 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36
17 0.101 0.541 0.824- 48 1.66 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.38
19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.37 15 2.37 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.354 0.539 0.433- 43 1.65 6 2.36 27 2.36 38 2.38
27 0.606 0.538 0.308- 52 1.68 5 2.36 26 2.36 30 2.36
28 0.350 0.458 0.067- 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 0.602 0.458 0.193- 25 2.34 7 2.36 28 2.36 27 2.36
31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.349 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 15 2.36 22 2.36 35 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.350 0.536 0.952- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.599 0.538 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.463 0.693- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.599 0.658 0.744- 77 1.60 75 1.61 56 1.62 74 1.69
43 0.356 0.592 0.520- 11 1.62 26 1.65
44 0.111 0.590 0.212- 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 0.362 0.589 0.047- 62 1.01 36 1.68
48 0.119 0.598 0.749- 63 0.97 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.848 0.595 0.523- 66 0.98 5 1.66
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.542- 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 0.593 0.594 0.744- 42 1.62 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.011 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.020 0.622 0.739- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.518- 51 0.98
67 0.513 0.593 0.153- 52 1.01
68 0.433 0.175 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.450 0.724 0.643- 74 1.04
74 0.458 0.683 0.639- 73 1.04 11 1.69 42 1.69
75 0.800 0.674 0.719- 42 1.61
76 0.379 0.680 0.393- 11 1.59
77 0.560 0.680 0.879- 42 1.60
78 0.129 0.668 0.541- 11 1.62
79 0.445 0.792 0.650- 80 1.63
80 0.577 0.785 0.533- 79 1.63
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)
0.848365350 0.307093640 0.063267480
0.848369900 0.385212970 0.444816970
0.098257890 0.306983300 0.193215230
0.098091500 0.383160940 0.318232610
0.854801530 0.540774380 0.435834670
0.102898060 0.537102710 0.307847150
0.850756430 0.458417150 0.064784020
0.844895940 0.229175640 0.442106890
0.099267230 0.458146340 0.193016140
0.094809230 0.228463170 0.314189540
0.335536650 0.656218520 0.525365240
0.848718070 0.307628470 0.564550610
0.849468380 0.383584570 0.938940540
0.098791770 0.307991110 0.693474550
0.099204740 0.385976590 0.812212030
0.851300580 0.537239440 0.949434050
0.101063050 0.541115300 0.824227290
0.849964430 0.463918440 0.562910780
0.844928530 0.228433140 0.942595100
0.098743010 0.464711650 0.693331490
0.095031130 0.229275500 0.814899870
0.348195160 0.306929080 0.063280790
0.348649540 0.384889380 0.444111860
0.598275100 0.307048520 0.193144010
0.598949830 0.383386370 0.317769530
0.354274580 0.538811210 0.432957060
0.606131530 0.537537190 0.308066270
0.349816400 0.457843290 0.066953950
0.344897740 0.229093090 0.442009250
0.601616490 0.458496180 0.192507050
0.594872480 0.228497170 0.314155340
0.348556550 0.307486320 0.564313100
0.348823880 0.383449690 0.939314030
0.598529700 0.307622200 0.693277610
0.599154330 0.385325740 0.812697960
0.349708390 0.536369870 0.951623950
0.598676780 0.538455800 0.825464420
0.348803700 0.463168730 0.563604850
0.344873130 0.228341760 0.942722050
0.599672670 0.463487910 0.692501940
0.594815960 0.229106800 0.814933000
0.599337410 0.657632910 0.743866040
0.355898950 0.592398370 0.519994080
0.111014460 0.589633890 0.212484860
0.334055900 0.177851210 0.541350900
0.083854210 0.176776700 0.216051000
0.362095230 0.588736030 0.046898430
0.118766950 0.597999700 0.749189910
0.333959320 0.176736420 0.041056750
0.084127290 0.178308610 0.714760420
0.848127140 0.594556280 0.522683400
0.613992160 0.589640490 0.211789150
0.833951170 0.177964410 0.541544840
0.584020880 0.176795590 0.216037750
0.861654020 0.589841460 0.044375990
0.592714170 0.593588980 0.744421080
0.834008320 0.176825700 0.040959440
0.584008340 0.178121870 0.714879130
0.011383020 0.593385090 0.152062110
0.933191710 0.174701280 0.601728370
0.182782390 0.173308240 0.155830060
0.261970360 0.593576190 0.106343270
0.019861370 0.621769290 0.739112460
0.932896330 0.173389380 0.101240810
0.183444480 0.174866730 0.654685000
0.940013910 0.621465940 0.517878390
0.512852500 0.593497170 0.152568990
0.433275120 0.174531130 0.601512210
0.682916760 0.173385530 0.155769750
0.761597430 0.593825450 0.104568690
0.432886700 0.173348420 0.101317860
0.683322510 0.174822210 0.654754060
0.450308520 0.723677480 0.642881280
0.458174790 0.682624180 0.638994180
0.799958860 0.673624410 0.719348630
0.378806940 0.680343920 0.393044210
0.560111830 0.679563950 0.879189000
0.128635040 0.667959770 0.541451320
0.444982790 0.792287030 0.650117150
0.576525990 0.785103610 0.532850170
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)
0.84836535 0.30709364 0.06326748
0.84836990 0.38521297 0.44481697
0.09825789 0.30698330 0.19321523
0.09809150 0.38316094 0.31823261
0.85480153 0.54077438 0.43583467
0.10289806 0.53710271 0.30784715
0.85075643 0.45841715 0.06478402
0.84489594 0.22917564 0.44210689
0.09926723 0.45814634 0.19301614
0.09480923 0.22846317 0.31418954
0.33553665 0.65621852 0.52536524
0.84871807 0.30762847 0.56455061
0.84946838 0.38358457 0.93894054
0.09879177 0.30799111 0.69347455
0.09920474 0.38597659 0.81221203
0.85130058 0.53723944 0.94943405
0.10106305 0.54111530 0.82422729
0.84996443 0.46391844 0.56291078
0.84492853 0.22843314 0.94259510
0.09874301 0.46471165 0.69333149
0.09503113 0.22927550 0.81489987
0.34819516 0.30692908 0.06328079
0.34864954 0.38488938 0.44411186
0.59827510 0.30704852 0.19314401
0.59894983 0.38338637 0.31776953
0.35427458 0.53881121 0.43295706
0.60613153 0.53753719 0.30806627
0.34981640 0.45784329 0.06695395
0.34489774 0.22909309 0.44200925
0.60161649 0.45849618 0.19250705
0.59487248 0.22849717 0.31415534
0.34855655 0.30748632 0.56431310
0.34882388 0.38344969 0.93931403
0.59852970 0.30762220 0.69327761
0.59915433 0.38532574 0.81269796
0.34970839 0.53636987 0.95162395
0.59867678 0.53845580 0.82546442
0.34880370 0.46316873 0.56360485
0.34487313 0.22834176 0.94272205
0.59967267 0.46348791 0.69250194
0.59481596 0.22910680 0.81493300
0.59933741 0.65763291 0.74386604
0.35589895 0.59239837 0.51999408
0.11101446 0.58963389 0.21248486
0.33405590 0.17785121 0.54135090
0.08385421 0.17677670 0.21605100
0.36209523 0.58873603 0.04689843
0.11876695 0.59799970 0.74918991
0.33395932 0.17673642 0.04105675
0.08412729 0.17830861 0.71476042
0.84812714 0.59455628 0.52268340
0.61399216 0.58964049 0.21178915
0.83395117 0.17796441 0.54154484
0.58402088 0.17679559 0.21603775
0.86165402 0.58984146 0.04437599
0.59271417 0.59358898 0.74442108
0.83400832 0.17682570 0.04095944
0.58400834 0.17812187 0.71487913
0.01138302 0.59338509 0.15206211
0.93319171 0.17470128 0.60172837
0.18278239 0.17330824 0.15583006
0.26197036 0.59357619 0.10634327
0.01986137 0.62176929 0.73911246
0.93289633 0.17338938 0.10124081
0.18344448 0.17486673 0.65468500
0.94001391 0.62146594 0.51787839
0.51285250 0.59349717 0.15256899
0.43327512 0.17453113 0.60151221
0.68291676 0.17338553 0.15576975
0.76159743 0.59382545 0.10456869
0.43288670 0.17334842 0.10131786
0.68332251 0.17482221 0.65475406
0.45030852 0.72367748 0.64288128
0.45817479 0.68262418 0.63899418
0.79995886 0.67362441 0.71934863
0.37880694 0.68034392 0.39304421
0.56011183 0.67956395 0.87918900
0.12863504 0.66795977 0.54145132
0.44498279 0.79228703 0.65011715
0.57652599 0.78510361 0.53285017
position of ions in cartesian coordinates (Angst):
6.50110851 7.77751495 0.68564613
6.50114338 9.75598072 4.82059716
0.75296004 7.77472045 2.09392368
0.75168497 9.70401060 3.44876954
6.55042960 13.69576010 4.72325364
0.78851812 13.60277065 3.33621960
6.51943160 11.60996442 0.70208127
6.47452208 5.80414809 4.79122731
0.76069471 11.60310584 2.09176609
0.72653261 5.78610394 3.40495373
2.57125090 16.61952148 5.69351970
6.50381144 7.79106016 6.11818174
6.50956114 9.71473954 10.17554276
0.75705121 7.80024445 7.51536400
0.76021584 9.77532031 8.80215294
6.52360147 13.60623351 10.28926365
0.77445626 13.70439431 8.93236544
6.51336242 11.74929120 6.10041048
6.47477182 5.78534339 10.21514817
0.75667756 11.76938019 7.51381362
0.72823305 5.80667717 8.83128177
2.66825433 7.77334727 0.68579037
2.67173629 9.74778542 4.81295570
4.58464192 7.77637223 2.09315185
4.58981244 9.70971988 3.44375102
2.71484153 13.64604047 4.69206823
4.64484653 13.61377438 3.33859427
2.68067805 11.59543073 0.72559736
2.64298587 5.80205742 4.79016916
4.61024732 11.61196595 2.08624895
4.55856730 5.78696503 3.40458310
2.67102370 7.78746004 6.11560779
2.67307227 9.71132354 10.17959036
4.58659294 7.79090136 7.51322971
4.59137955 9.75883676 8.80741909
2.67985036 13.58421060 10.31299617
4.58772003 13.63703928 8.94577254
2.67291763 11.73030389 6.10793230
2.64279728 5.78302908 10.21652396
4.59535164 11.73838751 7.50482357
4.55813418 5.80240464 8.83164080
4.59278251 16.65534261 8.06146968
2.72728924 15.00319960 5.63531104
0.85071491 14.93318582 2.30275367
2.55990377 4.50429531 5.86676045
0.64258320 4.47708206 2.34140086
2.77477196 14.91044644 0.50825048
0.91012301 15.14506000 8.11916584
2.55916367 4.47606192 0.44494267
0.64467584 4.51587952 7.74604451
6.49928309 15.05785126 5.66445590
4.70508332 14.93335298 2.29521408
6.39065121 4.50716224 5.86886223
4.47541041 4.47756047 2.34125727
6.60294092 14.93844278 0.48091414
4.54202796 15.03335323 8.06748479
6.39108916 4.47832304 0.44388810
4.47531431 4.51115010 7.74733100
0.08722922 15.02818947 1.64793662
7.15114139 4.42451956 6.52108680
1.40067973 4.38923915 1.68877088
2.00750507 15.03302930 1.15246967
0.15219966 15.74705339 8.00995390
7.14887787 4.39129412 1.09717298
1.40575339 4.42870978 7.09499156
7.20342059 15.73937069 5.61238276
3.93003999 15.03102803 1.65342981
3.32023057 4.42021030 6.51874421
5.23325942 4.39119661 1.68811728
5.83619727 15.03934211 1.13323808
3.31725407 4.39025675 1.09800799
5.23636873 4.42758225 7.09573998
3.45075922 18.32800059 6.96707158
3.51103923 17.28827651 6.92494607
6.13016474 17.06034653 7.79576813
2.90283546 17.23052619 4.25952230
4.29219296 17.21077251 9.52799978
0.98574318 16.91688273 5.86784873
3.40994762 20.06561978 7.04548859
4.41797631 19.88369105 5.77463583
--------------------------------------------------------------------------------------------------------
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 810208. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9193. 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 2344
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2096706E+04 (-0.1159977E+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 = 22044.32596709
-Hartree energ DENC = -36227.03553523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79110220
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02249184
eigenvalues EBANDS = -530.48514020
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.70623859 eV
energy without entropy = 2096.68374675 energy(sigma->0) = 2096.69874131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2236103E+04 (-0.2149214E+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 = 22044.32596709
-Hartree energ DENC = -36227.03553523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79110220
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00342638
eigenvalues EBANDS = -2766.56874890
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.39643557 eV
energy without entropy = -139.39986195 energy(sigma->0) = -139.39757769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3223198E+03 (-0.3186870E+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 = 22044.32596709
-Hartree energ DENC = -36227.03553523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79110220
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02635605
eigenvalues EBANDS = -3088.91146186
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.71621886 eV
energy without entropy = -461.74257491 energy(sigma->0) = -461.72500421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1373003E+02 (-0.1342927E+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 = 22044.32596709
-Hartree energ DENC = -36227.03553523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79110220
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01389608
eigenvalues EBANDS = -3102.60124345
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.44625258 eV
energy without entropy = -475.43235650 energy(sigma->0) = -475.44162056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) :-0.5352654E+00 (-0.5349532E+00)
number of electron 325.9999642 magnetization
augmentation part 12.3595027 magnetization
Broyden mixing:
rms(total) = 0.43451E+01 rms(broyden)= 0.43420E+01
rms(prec ) = 0.45518E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.32596709
-Hartree energ DENC = -36227.03553523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79110220
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01855432
eigenvalues EBANDS = -3103.13185060
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.98151797 eV
energy without entropy = -475.96296365 energy(sigma->0) = -475.97533320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1834807E+02 (-0.1997853E+02)
number of electron 325.9999701 magnetization
augmentation part 7.8824779 magnetization
Broyden mixing:
rms(total) = 0.41223E+01 rms(broyden)= 0.41203E+01
rms(prec ) = 0.45212E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5382
0.5382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.32596709
-Hartree energ DENC = -36613.17464059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.16447169
PAW double counting = 19965.65136336 -19297.29865138
entropy T*S EENTRO = 0.02401602
eigenvalues EBANDS = -2719.20785159
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.63345119 eV
energy without entropy = -457.65746722 energy(sigma->0) = -457.64145653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.5755229E+01 (-0.4183404E+01)
number of electron 325.9999681 magnetization
augmentation part 9.6005229 magnetization
Broyden mixing:
rms(total) = 0.21916E+01 rms(broyden)= 0.21889E+01
rms(prec ) = 0.23319E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7629
1.1620 0.3638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.32596709
-Hartree energ DENC = -36652.81108648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.56009654
PAW double counting = 23587.26941585 -22916.87289241
entropy T*S EENTRO = -0.02107030
eigenvalues EBANDS = -2674.21052699
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -451.87822249 eV
energy without entropy = -451.85715219 energy(sigma->0) = -451.87119905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.6485080E+01 (-0.9934046E+00)
number of electron 325.9999699 magnetization
augmentation part 9.1381100 magnetization
Broyden mixing:
rms(total) = 0.11119E+01 rms(broyden)= 0.11042E+01
rms(prec ) = 0.11347E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8837
1.3877 0.9007 0.3628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.32596709
-Hartree energ DENC = -36696.96501483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.39915978
PAW double counting = 29105.72266122 -28436.26218011
entropy T*S EENTRO = -0.01639537
eigenvalues EBANDS = -2627.47921423
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.39314225 eV
energy without entropy = -445.37674688 energy(sigma->0) = -445.38767712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.6593822E+00 (-0.4922661E+00)
number of electron 325.9999710 magnetization
augmentation part 9.1713356 magnetization
Broyden mixing:
rms(total) = 0.66372E+00 rms(broyden)= 0.66159E+00
rms(prec ) = 0.68192E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9340
1.7244 0.3669 0.8223 0.8223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.32596709
-Hartree energ DENC = -36723.53437962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.34623575
PAW double counting = 32279.65814973 -31610.39596907
entropy T*S EENTRO = -0.01846229
eigenvalues EBANDS = -2602.99717581
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.73376001 eV
energy without entropy = -444.71529772 energy(sigma->0) = -444.72760592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.3124211E+00 (-0.8621517E-01)
number of electron 325.9999704 magnetization
augmentation part 9.1350507 magnetization
Broyden mixing:
rms(total) = 0.32825E+00 rms(broyden)= 0.32707E+00
rms(prec ) = 0.33704E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0871
2.2612 1.1067 1.1067 0.3643 0.5962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.32596709
-Hartree energ DENC = -36742.75522686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.43701336
PAW double counting = 34000.27970294 -33331.06795741
entropy T*S EENTRO = -0.02123448
eigenvalues EBANDS = -2585.50147771
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42133887 eV
energy without entropy = -444.40010439 energy(sigma->0) = -444.41426071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.2935684E-01 (-0.3115291E-01)
number of electron 325.9999703 magnetization
augmentation part 9.1838977 magnetization
Broyden mixing:
rms(total) = 0.11924E+00 rms(broyden)= 0.11800E+00
rms(prec ) = 0.13504E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0634
2.2622 1.2470 0.3641 0.9393 0.9393 0.6283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.32596709
-Hartree energ DENC = -36759.46076881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08699450
PAW double counting = 35144.60934197 -34475.24151422
entropy T*S EENTRO = -0.03162232
eigenvalues EBANDS = -2570.56225444
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39198203 eV
energy without entropy = -444.36035971 energy(sigma->0) = -444.38144125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1087548E-01 (-0.2248594E-01)
number of electron 325.9999709 magnetization
augmentation part 9.0533697 magnetization
Broyden mixing:
rms(total) = 0.21664E+00 rms(broyden)= 0.21499E+00
rms(prec ) = 0.23180E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0693
2.2614 1.9550 0.8268 0.8268 0.3629 0.6554 0.5970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.32596709
-Hartree energ DENC = -36757.98837688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21621804
PAW double counting = 35129.77049890 -34460.34869654
entropy T*S EENTRO = -0.02366870
eigenvalues EBANDS = -2572.23667363
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40285750 eV
energy without entropy = -444.37918881 energy(sigma->0) = -444.39496794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.2166348E-01 (-0.3248213E-01)
number of electron 325.9999704 magnetization
augmentation part 9.1725422 magnetization
Broyden mixing:
rms(total) = 0.77617E-01 rms(broyden)= 0.74844E-01
rms(prec ) = 0.85402E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1099
2.3258 2.3258 0.9626 0.9626 0.8904 0.6360 0.3609 0.4150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.32596709
-Hartree energ DENC = -36759.12130327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21797494
PAW double counting = 35010.09723832 -34340.54756219
entropy T*S EENTRO = -0.02457135
eigenvalues EBANDS = -2571.21081178
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38119403 eV
energy without entropy = -444.35662268 energy(sigma->0) = -444.37300358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.4602699E-02 (-0.1201448E-02)
number of electron 325.9999705 magnetization
augmentation part 9.1662022 magnetization
Broyden mixing:
rms(total) = 0.35255E-01 rms(broyden)= 0.35227E-01
rms(prec ) = 0.40337E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1133
2.4169 2.1620 1.3433 0.9349 0.9349 0.7775 0.6541 0.3615 0.4343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.32596709
-Hartree energ DENC = -36759.03696141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26311763
PAW double counting = 34926.13847968 -34256.55665046
entropy T*S EENTRO = -0.01933768
eigenvalues EBANDS = -2571.38228577
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38579673 eV
energy without entropy = -444.36645905 energy(sigma->0) = -444.37935083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.2263496E-02 (-0.2369403E-03)
number of electron 325.9999705 magnetization
augmentation part 9.1540700 magnetization
Broyden mixing:
rms(total) = 0.15725E-01 rms(broyden)= 0.15573E-01
rms(prec ) = 0.19123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1683
2.6487 1.9067 1.9067 1.0835 0.9862 0.9862 0.6847 0.6847 0.3615 0.4345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.32596709
-Hartree energ DENC = -36760.36265419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36346597
PAW double counting = 34951.66906026 -34282.11034757
entropy T*S EENTRO = -0.01915979
eigenvalues EBANDS = -2570.13626620
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38806022 eV
energy without entropy = -444.36890043 energy(sigma->0) = -444.38167363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3374067E-02 (-0.1657246E-03)
number of electron 325.9999706 magnetization
augmentation part 9.1396393 magnetization
Broyden mixing:
rms(total) = 0.15366E-01 rms(broyden)= 0.15021E-01
rms(prec ) = 0.16925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1933
2.7719 2.2584 2.0093 1.0128 1.0128 0.9050 0.9050 0.8039 0.6547 0.3614
0.4316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.32596709
-Hartree energ DENC = -36761.14355624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41296909
PAW double counting = 34952.83855457 -34283.27918009
entropy T*S EENTRO = -0.02013382
eigenvalues EBANDS = -2569.40792909
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39143429 eV
energy without entropy = -444.37130047 energy(sigma->0) = -444.38472302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1900233E-02 (-0.4616074E-04)
number of electron 325.9999706 magnetization
augmentation part 9.1437724 magnetization
Broyden mixing:
rms(total) = 0.54401E-02 rms(broyden)= 0.54274E-02
rms(prec ) = 0.69161E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2463
3.2171 2.4331 2.0427 1.0698 1.0698 0.9908 0.9908 0.9638 0.7189 0.6648
0.3614 0.4325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.32596709
-Hartree energ DENC = -36761.46251630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41174558
PAW double counting = 34933.15711104 -34263.59631345
entropy T*S EENTRO = -0.01968933
eigenvalues EBANDS = -2569.09151336
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39333452 eV
energy without entropy = -444.37364519 energy(sigma->0) = -444.38677141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.2122121E-02 (-0.4415314E-04)
number of electron 325.9999706 magnetization
augmentation part 9.1448087 magnetization
Broyden mixing:
rms(total) = 0.56925E-02 rms(broyden)= 0.56842E-02
rms(prec ) = 0.65153E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2878
3.6122 2.4823 2.1749 1.2879 1.2879 0.9614 0.9614 0.8948 0.8948 0.7268
0.6630 0.3614 0.4321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.32596709
-Hartree energ DENC = -36761.71867047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41179360
PAW double counting = 34920.02842492 -34250.46595075
entropy T*S EENTRO = -0.01983496
eigenvalues EBANDS = -2568.83906029
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39545664 eV
energy without entropy = -444.37562168 energy(sigma->0) = -444.38884499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1929780E-02 (-0.3507067E-04)
number of electron 325.9999706 magnetization
augmentation part 9.1484252 magnetization
Broyden mixing:
rms(total) = 0.31669E-02 rms(broyden)= 0.31288E-02
rms(prec ) = 0.36172E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3481
3.9625 2.5832 2.3635 1.3439 1.3439 1.1011 1.1011 0.9803 0.9803 0.9309
0.7276 0.6614 0.3614 0.4322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.32596709
-Hartree energ DENC = -36761.97280214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40653442
PAW double counting = 34918.30140082 -34248.73614018
entropy T*S EENTRO = -0.01957027
eigenvalues EBANDS = -2568.58465038
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39738642 eV
energy without entropy = -444.37781616 energy(sigma->0) = -444.39086300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.7796381E-03 (-0.1229720E-04)
number of electron 325.9999706 magnetization
augmentation part 9.1480793 magnetization
Broyden mixing:
rms(total) = 0.18577E-02 rms(broyden)= 0.18564E-02
rms(prec ) = 0.20967E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3492
4.2538 2.6923 2.5996 1.5139 1.1957 1.1957 1.0184 0.9560 0.9560 0.8476
0.8476 0.6990 0.6688 0.3614 0.4322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.32596709
-Hartree energ DENC = -36762.18108267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40997915
PAW double counting = 34925.81474876 -34256.24958465
entropy T*S EENTRO = -0.01963249
eigenvalues EBANDS = -2568.38043546
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39816606 eV
energy without entropy = -444.37853357 energy(sigma->0) = -444.39162190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.3398580E-03 (-0.4148917E-05)
number of electron 325.9999706 magnetization
augmentation part 9.1481424 magnetization
Broyden mixing:
rms(total) = 0.22069E-02 rms(broyden)= 0.22030E-02
rms(prec ) = 0.24652E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4130
5.0768 2.6691 2.6691 1.5690 1.1130 1.1130 1.1744 1.1744 1.0280 1.0280
0.9075 0.9075 0.3614 0.7220 0.6625 0.4322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.32596709
-Hartree energ DENC = -36762.31339364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41217485
PAW double counting = 34931.30246426 -34261.73776753
entropy T*S EENTRO = -0.01956645
eigenvalues EBANDS = -2568.25025871
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39850592 eV
energy without entropy = -444.37893947 energy(sigma->0) = -444.39198377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.2318527E-03 (-0.3406134E-05)
number of electron 325.9999706 magnetization
augmentation part 9.1474452 magnetization
Broyden mixing:
rms(total) = 0.11498E-02 rms(broyden)= 0.11463E-02
rms(prec ) = 0.12746E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4076
5.2352 2.8340 2.4331 1.9745 1.3314 1.3314 1.0565 1.0565 1.0049 1.0049
0.3614 0.4322 0.8273 0.8273 0.6649 0.7015 0.8523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.32596709
-Hartree energ DENC = -36762.39333135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41358835
PAW double counting = 34932.61498369 -34263.05117190
entropy T*S EENTRO = -0.01961829
eigenvalues EBANDS = -2568.17102957
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39873777 eV
energy without entropy = -444.37911948 energy(sigma->0) = -444.39219834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.8569161E-04 (-0.1143336E-05)
number of electron 325.9999706 magnetization
augmentation part 9.1475290 magnetization
Broyden mixing:
rms(total) = 0.12331E-02 rms(broyden)= 0.12329E-02
rms(prec ) = 0.13489E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4889
6.3484 2.9501 2.3240 2.3240 1.3646 1.3646 1.0425 1.0425 0.3614 0.9997
0.9997 0.4322 1.0723 0.9666 0.9666 0.8651 0.6635 0.7128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.32596709
-Hartree energ DENC = -36762.38846710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41122504
PAW double counting = 34931.19362959 -34261.62936491
entropy T*S EENTRO = -0.01961780
eigenvalues EBANDS = -2568.17406958
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39882346 eV
energy without entropy = -444.37920566 energy(sigma->0) = -444.39228420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.9540511E-04 (-0.8114941E-06)
number of electron 325.9999706 magnetization
augmentation part 9.1473555 magnetization
Broyden mixing:
rms(total) = 0.62168E-03 rms(broyden)= 0.61984E-03
rms(prec ) = 0.68301E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5134
6.7794 3.1045 2.4436 2.4436 1.1844 1.1844 1.2855 1.2855 1.0836 1.0836
1.0539 1.0539 0.3614 0.4322 0.9082 0.9082 0.6632 0.7156 0.7794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.32596709
-Hartree energ DENC = -36762.43331851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41172512
PAW double counting = 34931.45181551 -34261.88757979
entropy T*S EENTRO = -0.01964060
eigenvalues EBANDS = -2568.12976190
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39891887 eV
energy without entropy = -444.37927827 energy(sigma->0) = -444.39237200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.4980337E-04 (-0.1021651E-05)
number of electron 325.9999706 magnetization
augmentation part 9.1470383 magnetization
Broyden mixing:
rms(total) = 0.47072E-03 rms(broyden)= 0.46474E-03
rms(prec ) = 0.50189E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5099
6.9585 3.1771 2.4497 2.4497 1.5068 1.3017 1.3017 1.0868 1.0868 1.2113
0.3614 0.9860 0.9860 0.9713 0.9713 0.4322 0.7940 0.7940 0.6642 0.7067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.32596709
-Hartree energ DENC = -36762.46069090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41229475
PAW double counting = 34931.67797076 -34262.11381603
entropy T*S EENTRO = -0.01967115
eigenvalues EBANDS = -2568.10289741
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39896867 eV
energy without entropy = -444.37929752 energy(sigma->0) = -444.39241162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1700874E-04 (-0.1705636E-06)
number of electron 325.9999706 magnetization
augmentation part 9.1470392 magnetization
Broyden mixing:
rms(total) = 0.29058E-03 rms(broyden)= 0.29021E-03
rms(prec ) = 0.32337E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5522
7.2194 3.3661 2.5199 2.3307 1.9233 1.5023 1.5023 1.1601 1.1601 0.3614
0.4322 1.0101 1.0101 1.0520 1.0520 0.9008 0.9008 0.9644 0.8507 0.6635
0.7131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.32596709
-Hartree energ DENC = -36762.46471211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41218242
PAW double counting = 34931.40764931 -34261.84368914
entropy T*S EENTRO = -0.01967181
eigenvalues EBANDS = -2568.09858564
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39898568 eV
energy without entropy = -444.37931387 energy(sigma->0) = -444.39242841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.2226111E-04 (-0.4611357E-06)
number of electron 325.9999706 magnetization
augmentation part 9.1471631 magnetization
Broyden mixing:
rms(total) = 0.31287E-03 rms(broyden)= 0.31190E-03
rms(prec ) = 0.32904E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5263
7.3250 3.4539 2.6130 2.2813 1.9950 1.1075 1.1075 1.4244 1.4244 0.3614
0.4322 1.1291 1.1291 1.0247 1.0247 0.9703 0.9703 0.8732 0.8732 0.7182
0.6638 0.6770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.32596709
-Hartree energ DENC = -36762.47379009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41210438
PAW double counting = 34930.96911118 -34261.40527117
entropy T*S EENTRO = -0.01966116
eigenvalues EBANDS = -2568.08934238
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39900794 eV
energy without entropy = -444.37934678 energy(sigma->0) = -444.39245422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4109130E-05 (-0.9360991E-07)
number of electron 325.9999706 magnetization
augmentation part 9.1471631 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.32596709
-Hartree energ DENC = -36762.48046318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41226948
PAW double counting = 34931.05154583 -34261.48755523
entropy T*S EENTRO = -0.01965770
eigenvalues EBANDS = -2568.08299254
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39901205 eV
energy without entropy = -444.37935435 energy(sigma->0) = -444.39245948
--------------------------------------------------------------------------------------------------------
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 -89.5806 2 -89.6238 3 -89.5786 4 -89.5927 5 -89.7123
6 -89.7350 7 -89.4570 8 -89.9271 9 -89.4560 10 -89.9189
11 -90.5511 12 -89.5561 13 -89.5983 14 -89.5633 15 -89.6379
16 -89.7179 17 -89.7215 18 -89.5635 19 -89.9192 20 -89.5749
21 -89.9286 22 -89.5771 23 -89.6328 24 -89.5797 25 -89.5933
26 -89.8587 27 -89.7046 28 -89.4310 29 -89.9268 30 -89.4485
31 -89.9198 32 -89.5596 33 -89.5963 34 -89.5594 35 -89.6371
36 -89.6673 37 -89.8421 38 -89.5889 39 -89.9168 40 -89.5977
41 -89.9251 42 -90.4902 43 -76.5674 44 -76.5834 45 -76.7197
46 -76.7248 47 -76.5076 48 -76.3200 49 -76.7238 50 -76.7229
51 -76.2778 52 -76.5270 53 -76.7188 54 -76.7248 55 -76.5661
56 -76.5339 57 -76.7254 58 -76.7179 59 -39.7916 60 -40.0309
61 -40.0615 62 -39.7374 63 -40.2729 64 -40.0601 65 -40.0312
66 -40.1215 67 -39.7064 68 -40.0345 69 -40.0614 70 -39.7322
71 -40.0599 72 -40.0280 73 -38.5706 74 -68.3886 75 -80.8348
76 -80.5915 77 -80.6046 78 -81.0443 79 -79.9669 80 -79.6850
E-fermi : -0.5490 XC(G=0): -5.5572 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3090 2.00000
2 -25.1679 2.00000
3 -24.6568 2.00000
4 -24.6075 2.00000
5 -24.1092 2.00000
6 -21.4606 2.00000
7 -21.4171 2.00000
8 -21.3497 2.00000
9 -20.9292 2.00000
10 -20.9287 2.00000
11 -20.9258 2.00000
12 -20.9233 2.00000
13 -20.9202 2.00000
14 -20.7759 2.00000
15 -20.7543 2.00000
16 -20.7100 2.00000
17 -20.6118 2.00000
18 -20.5923 2.00000
19 -20.5341 2.00000
20 -20.4893 2.00000
21 -20.4282 2.00000
22 -20.2064 2.00000
23 -16.4346 2.00000
24 -12.1121 2.00000
25 -11.4393 2.00000
26 -11.1223 2.00000
27 -11.0359 2.00000
28 -10.7328 2.00000
29 -10.7171 2.00000
30 -10.4841 2.00000
31 -10.4203 2.00000
32 -10.2273 2.00000
33 -10.1885 2.00000
34 -10.0863 2.00000
35 -10.0703 2.00000
36 -9.9797 2.00000
37 -9.9766 2.00000
38 -9.8344 2.00000
39 -9.8071 2.00000
40 -9.7885 2.00000
41 -9.5094 2.00000
42 -9.4698 2.00000
43 -9.3920 2.00000
44 -9.3784 2.00000
45 -9.2397 2.00000
46 -9.1356 2.00000
47 -9.0670 2.00000
48 -8.9052 2.00000
49 -8.8318 2.00000
50 -8.6902 2.00000
51 -8.6188 2.00000
52 -8.4883 2.00000
53 -8.4373 2.00000
54 -8.2436 2.00000
55 -8.1431 2.00000
56 -8.0358 2.00000
57 -7.9137 2.00000
58 -7.7646 2.00000
59 -7.5851 2.00000
60 -7.5537 2.00000
61 -7.4598 2.00000
62 -7.4329 2.00000
63 -7.3727 2.00000
64 -7.3517 2.00000
65 -7.1077 2.00000
66 -7.0383 2.00000
67 -6.9727 2.00000
68 -6.8830 2.00000
69 -6.8743 2.00000
70 -6.7855 2.00000
71 -6.7214 2.00000
72 -6.6649 2.00000
73 -6.5851 2.00000
74 -6.5762 2.00000
75 -6.5227 2.00000
76 -6.5079 2.00000
77 -6.4419 2.00000
78 -6.3281 2.00000
79 -6.1688 2.00000
80 -6.0985 2.00000
81 -6.0325 2.00000
82 -5.9266 2.00000
83 -5.8132 2.00000
84 -5.7431 2.00000
85 -5.6187 2.00000
86 -5.5666 2.00000
87 -5.5168 2.00000
88 -5.4889 2.00000
89 -5.4487 2.00000
90 -5.4301 2.00000
91 -5.3186 2.00000
92 -5.2298 2.00000
93 -5.2043 2.00000
94 -5.1469 2.00000
95 -5.0506 2.00000
96 -4.9371 2.00000
97 -4.8938 2.00000
98 -4.8222 2.00000
99 -4.7534 2.00000
100 -4.7474 2.00000
101 -4.7419 2.00000
102 -4.7295 2.00000
103 -4.5778 2.00000
104 -4.5574 2.00000
105 -4.4981 2.00000
106 -4.4568 2.00000
107 -4.4409 2.00000
108 -4.4156 2.00000
109 -4.4006 2.00000
110 -4.3766 2.00000
111 -4.3366 2.00000
112 -4.2919 2.00000
113 -4.2636 2.00000
114 -4.2441 2.00000
115 -4.2041 2.00000
116 -4.1757 2.00000
117 -4.1433 2.00000
118 -4.1047 2.00000
119 -4.0882 2.00000
120 -3.9670 2.00000
121 -3.9212 2.00000
122 -3.9115 2.00000
123 -3.8474 2.00000
124 -3.8429 2.00000
125 -3.7592 2.00000
126 -3.5340 2.00000
127 -3.4850 2.00000
128 -3.4680 2.00000
129 -3.4586 2.00000
130 -3.3767 2.00000
131 -3.3058 2.00000
132 -3.2613 2.00000
133 -3.2364 2.00000
134 -3.2069 2.00000
135 -3.1948 2.00000
136 -2.9479 2.00000
137 -2.9046 2.00000
138 -2.5141 2.00000
139 -2.4170 2.00000
140 -2.3901 2.00000
141 -2.3055 2.00000
142 -2.2895 2.00000
143 -2.2141 2.00000
144 -2.1377 2.00000
145 -2.0834 2.00000
146 -2.0776 2.00000
147 -2.0593 2.00000
148 -2.0414 2.00000
149 -1.9964 2.00000
150 -1.9914 2.00000
151 -1.9653 2.00000
152 -1.9094 2.00000
153 -1.8457 2.00000
154 -1.8362 2.00000
155 -1.7114 2.00000
156 -1.6925 2.00000
157 -1.5529 2.00000
158 -1.5195 2.00000
159 -1.4097 2.00000
160 -1.1943 2.00005
161 -0.9925 2.00745
162 -0.7338 2.03054
163 -0.4760 0.42506
164 -0.4218 0.12857
165 0.5523 -0.00000
166 0.8829 -0.00000
167 0.8877 -0.00000
168 0.9521 -0.00000
169 0.9552 -0.00000
170 0.9605 -0.00000
171 1.1277 -0.00000
172 1.1596 -0.00000
173 1.1907 -0.00000
174 1.2487 -0.00000
175 1.2973 -0.00000
176 1.4650 -0.00000
177 1.4782 -0.00000
178 1.6242 -0.00000
179 1.7828 -0.00000
180 1.8165 -0.00000
181 1.9469 -0.00000
182 1.9501 -0.00000
183 2.3183 -0.00000
184 2.3287 -0.00000
185 2.3968 -0.00000
186 2.4757 -0.00000
187 2.4779 -0.00000
188 2.5187 -0.00000
189 2.6460 -0.00000
190 2.6907 -0.00000
191 2.7096 -0.00000
192 2.7282 -0.00000
193 2.7609 -0.00000
194 2.7815 -0.00000
195 2.7902 -0.00000
196 3.0626 -0.00000
197 3.0679 -0.00000
198 3.1508 -0.00000
199 3.2336 -0.00000
200 3.4074 -0.00000
201 3.4339 -0.00000
202 3.4379 -0.00000
203 3.4531 -0.00000
204 3.4586 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3076 2.00000
2 -25.1681 2.00000
3 -24.6562 2.00000
4 -24.6070 2.00000
5 -24.1090 2.00000
6 -21.3030 2.00000
7 -21.3020 2.00000
8 -21.2697 2.00000
9 -21.2689 2.00000
10 -21.1926 2.00000
11 -21.1608 2.00000
12 -20.9189 2.00000
13 -20.7002 2.00000
14 -20.6347 2.00000
15 -20.6094 2.00000
16 -20.6087 2.00000
17 -20.5827 2.00000
18 -20.5693 2.00000
19 -20.5681 2.00000
20 -20.5322 2.00000
21 -20.3827 2.00000
22 -20.3454 2.00000
23 -16.4341 2.00000
24 -11.5862 2.00000
25 -11.5779 2.00000
26 -10.9873 2.00000
27 -10.9449 2.00000
28 -10.7806 2.00000
29 -10.6915 2.00000
30 -10.5847 2.00000
31 -10.5692 2.00000
32 -10.5402 2.00000
33 -10.4018 2.00000
34 -10.3380 2.00000
35 -10.2656 2.00000
36 -10.1297 2.00000
37 -10.0607 2.00000
38 -10.0329 2.00000
39 -9.9970 2.00000
40 -9.5982 2.00000
41 -9.5571 2.00000
42 -9.4333 2.00000
43 -9.3716 2.00000
44 -9.3045 2.00000
45 -9.2403 2.00000
46 -9.1404 2.00000
47 -9.1368 2.00000
48 -9.1041 2.00000
49 -9.0726 2.00000
50 -8.5786 2.00000
51 -8.4566 2.00000
52 -8.4100 2.00000
53 -8.2077 2.00000
54 -8.2056 2.00000
55 -8.1194 2.00000
56 -8.0466 2.00000
57 -7.9685 2.00000
58 -7.8196 2.00000
59 -7.6032 2.00000
60 -7.3356 2.00000
61 -7.3244 2.00000
62 -7.2730 2.00000
63 -7.2673 2.00000
64 -7.1762 2.00000
65 -7.1433 2.00000
66 -7.1229 2.00000
67 -6.9897 2.00000
68 -6.8866 2.00000
69 -6.8841 2.00000
70 -6.6241 2.00000
71 -6.5286 2.00000
72 -6.4982 2.00000
73 -6.4114 2.00000
74 -6.3974 2.00000
75 -6.2967 2.00000
76 -6.1440 2.00000
77 -5.9632 2.00000
78 -5.8509 2.00000
79 -5.8127 2.00000
80 -5.7838 2.00000
81 -5.7427 2.00000
82 -5.7220 2.00000
83 -5.6549 2.00000
84 -5.6325 2.00000
85 -5.5970 2.00000
86 -5.5248 2.00000
87 -5.4256 2.00000
88 -5.4063 2.00000
89 -5.2505 2.00000
90 -5.2145 2.00000
91 -5.1991 2.00000
92 -5.1785 2.00000
93 -5.1205 2.00000
94 -5.1079 2.00000
95 -5.0885 2.00000
96 -4.9745 2.00000
97 -4.9406 2.00000
98 -4.9349 2.00000
99 -4.8782 2.00000
100 -4.8457 2.00000
101 -4.7804 2.00000
102 -4.7459 2.00000
103 -4.7303 2.00000
104 -4.6811 2.00000
105 -4.6624 2.00000
106 -4.6361 2.00000
107 -4.5630 2.00000
108 -4.5005 2.00000
109 -4.4455 2.00000
110 -4.3768 2.00000
111 -4.3528 2.00000
112 -4.3201 2.00000
113 -4.3018 2.00000
114 -4.2613 2.00000
115 -4.2486 2.00000
116 -4.2031 2.00000
117 -4.1435 2.00000
118 -4.1072 2.00000
119 -4.0835 2.00000
120 -4.0402 2.00000
121 -3.9861 2.00000
122 -3.9522 2.00000
123 -3.8540 2.00000
124 -3.8134 2.00000
125 -3.7295 2.00000
126 -3.7035 2.00000
127 -3.6514 2.00000
128 -3.6281 2.00000
129 -3.5837 2.00000
130 -3.5737 2.00000
131 -3.4466 2.00000
132 -3.3998 2.00000
133 -3.2269 2.00000
134 -3.1888 2.00000
135 -3.1133 2.00000
136 -3.0912 2.00000
137 -3.0109 2.00000
138 -3.0055 2.00000
139 -2.8516 2.00000
140 -2.8391 2.00000
141 -2.8305 2.00000
142 -2.7813 2.00000
143 -2.6638 2.00000
144 -2.6234 2.00000
145 -2.5112 2.00000
146 -2.4625 2.00000
147 -2.3906 2.00000
148 -2.2866 2.00000
149 -2.1168 2.00000
150 -2.0785 2.00000
151 -2.0747 2.00000
152 -1.9736 2.00000
153 -1.9629 2.00000
154 -1.9295 2.00000
155 -1.9176 2.00000
156 -1.7900 2.00000
157 -1.7787 2.00000
158 -1.6956 2.00000
159 -1.6673 2.00000
160 -1.6140 2.00000
161 -1.5997 2.00000
162 -1.4629 2.00000
163 -1.4448 2.00000
164 -0.4760 0.42491
165 0.6228 -0.00000
166 0.6327 -0.00000
167 1.0971 -0.00000
168 1.0990 -0.00000
169 1.8017 -0.00000
170 1.8254 -0.00000
171 1.8584 -0.00000
172 1.8604 -0.00000
173 1.8835 -0.00000
174 1.8967 -0.00000
175 2.0416 -0.00000
176 2.0524 -0.00000
177 2.2396 -0.00000
178 2.2554 -0.00000
179 2.4372 -0.00000
180 2.4465 -0.00000
181 2.5053 -0.00000
182 2.5157 -0.00000
183 2.6155 -0.00000
184 2.6250 -0.00000
185 2.6311 -0.00000
186 2.6450 -0.00000
187 2.6563 -0.00000
188 2.6725 -0.00000
189 2.8560 -0.00000
190 2.8630 -0.00000
191 2.8900 -0.00000
192 2.9100 -0.00000
193 3.0621 -0.00000
194 3.0908 -0.00000
195 3.5857 -0.00000
196 3.5964 -0.00000
197 3.6652 -0.00000
198 3.6728 -0.00000
199 3.7426 -0.00000
200 3.7468 -0.00000
201 3.7617 -0.00000
202 3.7682 -0.00000
203 3.8769 -0.00000
204 3.8990 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.3084 2.00000
2 -25.1674 2.00000
3 -24.6565 2.00000
4 -24.6072 2.00000
5 -24.1088 2.00000
6 -21.4444 2.00000
7 -21.4342 2.00000
8 -21.3492 2.00000
9 -20.9288 2.00000
10 -20.9279 2.00000
11 -20.9264 2.00000
12 -20.9235 2.00000
13 -20.9195 2.00000
14 -20.7758 2.00000
15 -20.7541 2.00000
16 -20.7142 2.00000
17 -20.6118 2.00000
18 -20.5908 2.00000
19 -20.5293 2.00000
20 -20.4674 2.00000
21 -20.4483 2.00000
22 -20.2078 2.00000
23 -16.4346 2.00000
24 -11.8636 2.00000
25 -11.8321 2.00000
26 -11.2277 2.00000
27 -11.1950 2.00000
28 -10.6326 2.00000
29 -10.5632 2.00000
30 -10.3088 2.00000
31 -10.1891 2.00000
32 -10.0840 2.00000
33 -10.0827 2.00000
34 -10.0211 2.00000
35 -9.9724 2.00000
36 -9.9153 2.00000
37 -9.8994 2.00000
38 -9.8790 2.00000
39 -9.8430 2.00000
40 -9.8166 2.00000
41 -9.8006 2.00000
42 -9.5290 2.00000
43 -9.4869 2.00000
44 -9.4134 2.00000
45 -9.4004 2.00000
46 -9.1234 2.00000
47 -9.0940 2.00000
48 -9.0400 2.00000
49 -9.0072 2.00000
50 -8.6933 2.00000
51 -8.5666 2.00000
52 -8.5288 2.00000
53 -8.5134 2.00000
54 -8.2018 2.00000
55 -8.0839 2.00000
56 -8.0138 2.00000
57 -8.0113 2.00000
58 -7.9734 2.00000
59 -7.7100 2.00000
60 -7.4936 2.00000
61 -7.4772 2.00000
62 -7.3766 2.00000
63 -7.2417 2.00000
64 -7.1089 2.00000
65 -7.0273 2.00000
66 -6.9916 2.00000
67 -6.8759 2.00000
68 -6.7862 2.00000
69 -6.7145 2.00000
70 -6.6375 2.00000
71 -6.5971 2.00000
72 -6.5917 2.00000
73 -6.5782 2.00000
74 -6.5609 2.00000
75 -6.5317 2.00000
76 -6.5148 2.00000
77 -6.3874 2.00000
78 -6.3585 2.00000
79 -6.2300 2.00000
80 -6.1417 2.00000
81 -6.0210 2.00000
82 -5.9073 2.00000
83 -5.8674 2.00000
84 -5.8338 2.00000
85 -5.7900 2.00000
86 -5.5515 2.00000
87 -5.5369 2.00000
88 -5.4971 2.00000
89 -5.4349 2.00000
90 -5.2754 2.00000
91 -5.2006 2.00000
92 -5.1850 2.00000
93 -5.1676 2.00000
94 -5.1671 2.00000
95 -5.1581 2.00000
96 -5.1371 2.00000
97 -5.0834 2.00000
98 -5.0043 2.00000
99 -4.9645 2.00000
100 -4.8867 2.00000
101 -4.8563 2.00000
102 -4.7665 2.00000
103 -4.6511 2.00000
104 -4.5742 2.00000
105 -4.5377 2.00000
106 -4.5311 2.00000
107 -4.5183 2.00000
108 -4.4886 2.00000
109 -4.4130 2.00000
110 -4.3563 2.00000
111 -4.2957 2.00000
112 -4.2780 2.00000
113 -4.2658 2.00000
114 -4.2552 2.00000
115 -4.2516 2.00000
116 -4.1789 2.00000
117 -4.1464 2.00000
118 -4.0972 2.00000
119 -4.0699 2.00000
120 -4.0421 2.00000
121 -4.0295 2.00000
122 -3.9609 2.00000
123 -3.7547 2.00000
124 -3.7029 2.00000
125 -3.3927 2.00000
126 -3.3682 2.00000
127 -3.3461 2.00000
128 -3.3225 2.00000
129 -3.2119 2.00000
130 -3.1987 2.00000
131 -3.1820 2.00000
132 -3.1790 2.00000
133 -3.1621 2.00000
134 -3.1169 2.00000
135 -2.9045 2.00000
136 -2.8926 2.00000
137 -2.7299 2.00000
138 -2.6992 2.00000
139 -2.5865 2.00000
140 -2.5317 2.00000
141 -2.5135 2.00000
142 -2.4564 2.00000
143 -2.4421 2.00000
144 -2.4082 2.00000
145 -2.3841 2.00000
146 -2.2888 2.00000
147 -2.1065 2.00000
148 -2.0338 2.00000
149 -1.9865 2.00000
150 -1.9542 2.00000
151 -1.9335 2.00000
152 -1.8269 2.00000
153 -1.8127 2.00000
154 -1.7301 2.00000
155 -1.7154 2.00000
156 -1.4109 2.00000
157 -1.4058 2.00000
158 -1.3473 2.00000
159 -1.3298 2.00000
160 -1.0006 2.00638
161 -0.9878 2.00814
162 -0.8549 2.05264
163 -0.7896 2.07076
164 -0.4754 0.42140
165 0.5980 -0.00000
166 0.6563 -0.00000
167 1.2039 -0.00000
168 1.2099 -0.00000
169 1.2436 -0.00000
170 1.2504 -0.00000
171 1.3059 -0.00000
172 1.3327 -0.00000
173 1.3395 -0.00000
174 1.3433 -0.00000
175 1.3682 -0.00000
176 1.3743 -0.00000
177 1.4224 -0.00000
178 1.4509 -0.00000
179 1.7520 -0.00000
180 1.7671 -0.00000
181 1.8962 -0.00000
182 1.9563 -0.00000
183 1.9994 -0.00000
184 2.0559 -0.00000
185 2.0922 -0.00000
186 2.1208 -0.00000
187 2.2326 -0.00000
188 2.2491 -0.00000
189 2.3485 -0.00000
190 2.3632 -0.00000
191 2.6124 -0.00000
192 2.7141 -0.00000
193 2.7274 -0.00000
194 2.7339 -0.00000
195 2.7667 -0.00000
196 2.7899 -0.00000
197 2.8536 -0.00000
198 2.8885 -0.00000
199 3.1437 -0.00000
200 3.2213 -0.00000
201 3.3335 -0.00000
202 3.4061 -0.00000
203 3.4230 -0.00000
204 3.4330 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.3077 2.00000
2 -25.1686 2.00000
3 -24.6566 2.00000
4 -24.6069 2.00000
5 -24.1091 2.00000
6 -21.2905 2.00000
7 -21.2891 2.00000
8 -21.2836 2.00000
9 -21.2832 2.00000
10 -21.1928 2.00000
11 -21.1609 2.00000
12 -20.9193 2.00000
13 -20.7038 2.00000
14 -20.6385 2.00000
15 -20.5955 2.00000
16 -20.5953 2.00000
17 -20.5819 2.00000
18 -20.5802 2.00000
19 -20.5783 2.00000
20 -20.5268 2.00000
21 -20.3846 2.00000
22 -20.3463 2.00000
23 -16.4342 2.00000
24 -11.3551 2.00000
25 -11.3516 2.00000
26 -11.3341 2.00000
27 -11.3130 2.00000
28 -10.8334 2.00000
29 -10.8290 2.00000
30 -10.7593 2.00000
31 -10.7384 2.00000
32 -10.4033 2.00000
33 -10.2850 2.00000
34 -10.1787 2.00000
35 -10.1711 2.00000
36 -9.9259 2.00000
37 -9.6935 2.00000
38 -9.6151 2.00000
39 -9.5978 2.00000
40 -9.5878 2.00000
41 -9.5841 2.00000
42 -9.5612 2.00000
43 -9.5562 2.00000
44 -9.3357 2.00000
45 -9.2947 2.00000
46 -9.1857 2.00000
47 -9.1692 2.00000
48 -9.1480 2.00000
49 -9.1203 2.00000
50 -9.0344 2.00000
51 -8.9943 2.00000
52 -8.5793 2.00000
53 -8.1257 2.00000
54 -7.9744 2.00000
55 -7.9690 2.00000
56 -7.9637 2.00000
57 -7.9542 2.00000
58 -7.9254 2.00000
59 -7.7895 2.00000
60 -7.6638 2.00000
61 -7.4183 2.00000
62 -7.1978 2.00000
63 -7.0656 2.00000
64 -6.9887 2.00000
65 -6.9326 2.00000
66 -6.7851 2.00000
67 -6.7619 2.00000
68 -6.7489 2.00000
69 -6.6580 2.00000
70 -6.5914 2.00000
71 -6.5764 2.00000
72 -6.5426 2.00000
73 -6.5171 2.00000
74 -6.4840 2.00000
75 -6.2846 2.00000
76 -6.2375 2.00000
77 -6.2228 2.00000
78 -6.1981 2.00000
79 -5.9278 2.00000
80 -5.8495 2.00000
81 -5.8145 2.00000
82 -5.8065 2.00000
83 -5.7353 2.00000
84 -5.6412 2.00000
85 -5.5372 2.00000
86 -5.4876 2.00000
87 -5.4545 2.00000
88 -5.3178 2.00000
89 -5.2828 2.00000
90 -5.2757 2.00000
91 -5.2363 2.00000
92 -5.1412 2.00000
93 -5.0902 2.00000
94 -5.0709 2.00000
95 -4.9617 2.00000
96 -4.9507 2.00000
97 -4.9172 2.00000
98 -4.9129 2.00000
99 -4.8794 2.00000
100 -4.8617 2.00000
101 -4.8343 2.00000
102 -4.8148 2.00000
103 -4.7505 2.00000
104 -4.7236 2.00000
105 -4.6562 2.00000
106 -4.6166 2.00000
107 -4.5964 2.00000
108 -4.5501 2.00000
109 -4.3925 2.00000
110 -4.3273 2.00000
111 -4.2672 2.00000
112 -4.1511 2.00000
113 -4.0970 2.00000
114 -4.0835 2.00000
115 -4.0797 2.00000
116 -4.0756 2.00000
117 -4.0494 2.00000
118 -3.9869 2.00000
119 -3.9215 2.00000
120 -3.8661 2.00000
121 -3.8401 2.00000
122 -3.8299 2.00000
123 -3.8036 2.00000
124 -3.7910 2.00000
125 -3.7681 2.00000
126 -3.7418 2.00000
127 -3.7277 2.00000
128 -3.7001 2.00000
129 -3.6240 2.00000
130 -3.6102 2.00000
131 -3.5627 2.00000
132 -3.5073 2.00000
133 -3.3933 2.00000
134 -3.3922 2.00000
135 -3.3361 2.00000
136 -3.2775 2.00000
137 -3.0791 2.00000
138 -3.0348 2.00000
139 -3.0155 2.00000
140 -2.9987 2.00000
141 -2.6915 2.00000
142 -2.6879 2.00000
143 -2.6305 2.00000
144 -2.6182 2.00000
145 -2.5143 2.00000
146 -2.2982 2.00000
147 -2.2873 2.00000
148 -2.2653 2.00000
149 -2.2418 2.00000
150 -2.1900 2.00000
151 -2.1830 2.00000
152 -2.1776 2.00000
153 -2.1614 2.00000
154 -2.1309 2.00000
155 -2.0589 2.00000
156 -1.6863 2.00000
157 -1.6555 2.00000
158 -1.5995 2.00000
159 -1.5729 2.00000
160 -1.5030 2.00000
161 -1.4811 2.00000
162 -1.4639 2.00000
163 -1.4345 2.00000
164 -0.4758 0.42409
165 1.4018 -0.00000
166 1.4055 -0.00000
167 1.4120 -0.00000
168 1.4162 -0.00000
169 1.4795 -0.00000
170 1.4925 -0.00000
171 1.5141 -0.00000
172 1.5201 -0.00000
173 1.5740 -0.00000
174 1.5927 -0.00000
175 1.6316 -0.00000
176 1.6338 -0.00000
177 2.0239 -0.00000
178 2.0309 -0.00000
179 2.0490 -0.00000
180 2.0523 -0.00000
181 2.3823 -0.00000
182 2.3835 -0.00000
183 2.3987 -0.00000
184 2.4093 -0.00000
185 2.9167 -0.00000
186 2.9226 -0.00000
187 2.9545 -0.00000
188 2.9731 -0.00000
189 3.0249 -0.00000
190 3.0352 -0.00000
191 3.0889 -0.00000
192 3.1309 -0.00000
193 3.3813 -0.00000
194 3.3911 -0.00000
195 3.3958 -0.00000
196 3.4024 -0.00000
197 3.5575 -0.00000
198 3.5876 -0.00000
199 3.5970 -0.00000
200 3.6201 -0.00000
201 4.0145 -0.00000
202 4.0216 -0.00000
203 4.0427 -0.00000
204 4.0467 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.162 26.738 0.001 0.001 0.000 0.003 0.002 0.000
26.738 37.316 0.002 0.002 0.000 0.004 0.003 0.000
0.001 0.002 4.291 -0.000 -0.000 8.001 -0.001 -0.000
0.001 0.002 -0.000 4.291 -0.000 -0.001 8.001 -0.000
0.000 0.000 -0.000 -0.000 4.291 -0.000 -0.000 8.001
0.003 0.004 8.001 -0.001 -0.000 14.930 -0.001 -0.000
0.002 0.003 -0.001 8.001 -0.000 -0.001 14.930 -0.000
0.000 0.000 -0.000 -0.000 8.001 -0.000 -0.000 14.930
total augmentation occupancy for first ion, spin component: 1
5.527 -2.061 -0.001 0.022 -0.001 0.003 -0.005 0.001
-2.061 0.882 -0.016 -0.028 0.001 0.002 0.006 -0.000
-0.001 -0.016 2.976 0.002 0.008 -0.665 0.004 -0.003
0.022 -0.028 0.002 2.893 0.005 0.004 -0.648 -0.002
-0.001 0.001 0.008 0.005 2.869 -0.003 -0.001 -0.636
0.003 0.002 -0.665 0.004 -0.003 0.157 -0.002 0.001
-0.005 0.006 0.004 -0.648 -0.001 -0.002 0.153 0.000
0.001 -0.000 -0.003 -0.002 -0.636 0.001 0.000 0.150
------------------------ 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 28004.26644-33470.67597 27510.66989 98.30445 -110.92715 -153.52244
Hartree 32439.50608-27200.84407 31523.80381 86.01797 -109.73764 -96.08191
E(xc) -1327.96174 -1329.54651 -1327.36911 0.08905 0.00238 -0.20001
Local -64694.11022 56393.43495-63260.77897 -197.35763 224.32035 225.81594
n-local 896.84944 907.38394 909.55877 -2.38417 1.46414 0.07738
augment -25.87846 -17.38086 -26.44187 1.20186 -0.72145 5.24970
Kinetic 4559.57573 4555.75078 4506.18437 13.84973 -4.98886 17.26986
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1960672 -17.3210859 -19.8164537 -0.2787462 -0.5882265 -1.3914749
in kB -2.4346272 -13.1944618 -15.0953262 -0.2123369 -0.4480858 -1.0599660
external PRESSURE = -10.2414717 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.207E+00 0.140E+03 0.268E+01 0.190E+00 -.140E+03 -.309E+01 0.172E-01 0.513E+00 0.423E+00 -.280E-06 0.888E-04 0.500E-05
0.674E-01 0.806E+02 -.237E+01 -.608E-01 -.808E+02 0.205E+01 -.795E-02 0.229E+00 0.336E+00 -.398E-05 0.942E-05 0.534E-06
-.212E+00 0.140E+03 -.240E+01 0.173E+00 -.141E+03 0.284E+01 0.368E-01 0.498E+00 -.450E+00 0.325E-05 0.118E-03 -.665E-04
0.421E+00 0.860E+02 -.115E+01 -.441E+00 -.856E+02 0.107E+01 0.165E-01 -.470E+00 0.779E-01 -.134E-05 -.824E-05 -.922E-05
0.709E+00 -.347E+02 0.512E+02 0.693E-01 0.352E+02 -.531E+02 -.800E+00 -.510E+00 0.186E+01 -.966E-05 -.398E-03 0.707E-04
0.104E+02 -.423E+02 -.328E+02 -.106E+02 0.412E+02 0.347E+02 0.191E+00 0.111E+01 -.187E+01 0.210E-04 -.378E-03 -.120E-04
-.108E+01 0.259E+02 0.816E+00 0.108E+01 -.252E+02 -.148E+01 -.107E-01 -.666E+00 0.667E+00 -.162E-04 -.222E-03 0.172E-04
-.278E+01 0.208E+03 0.517E+02 0.279E+01 -.207E+03 -.533E+02 -.636E-02 -.109E+01 0.157E+01 -.657E-05 0.407E-03 -.122E-03
0.165E+01 0.259E+02 -.128E+01 -.154E+01 -.253E+02 0.190E+01 -.865E-01 -.587E+00 -.607E+00 0.130E-04 -.210E-03 -.734E-05
-.276E+01 0.210E+03 -.500E+02 0.276E+01 -.208E+03 0.515E+02 0.164E-02 -.134E+01 -.154E+01 0.961E-05 0.352E-03 -.113E-03
-.125E+02 -.345E+03 0.129E+02 0.160E+02 0.345E+03 -.116E+02 -.353E+01 0.151E+00 -.124E+01 -.180E-03 -.176E-03 0.154E-03
-.379E+00 0.139E+03 0.321E+01 0.352E+00 -.139E+03 -.349E+01 0.237E-01 0.223E+00 0.274E+00 0.184E-05 0.211E-03 0.318E-04
-.298E+00 0.858E+02 0.109E+01 0.326E+00 -.854E+02 -.103E+01 -.320E-01 -.467E+00 -.552E-01 -.822E-06 -.332E-04 0.214E-05
-.191E+00 0.138E+03 -.356E+01 0.164E+00 -.139E+03 0.379E+01 0.247E-01 0.292E+00 -.242E+00 0.333E-06 0.184E-03 0.306E-04
0.801E-01 0.798E+02 0.257E+01 -.103E+00 -.800E+02 -.221E+01 0.343E-01 0.258E+00 -.367E+00 0.498E-05 -.226E-04 0.691E-05
-.548E+01 -.420E+02 0.340E+02 0.540E+01 0.409E+02 -.359E+02 0.909E-01 0.103E+01 0.183E+01 -.165E-04 -.419E-03 -.107E-04
0.766E+01 -.299E+02 -.427E+02 -.800E+01 0.304E+02 0.451E+02 0.350E+00 -.532E+00 -.241E+01 0.295E-04 -.282E-03 -.138E-03
-.420E+00 0.218E+02 0.149E+01 0.557E+00 -.211E+02 -.184E+01 -.138E+00 -.736E+00 0.375E+00 -.524E-05 -.186E-03 0.293E-04
-.283E+01 0.210E+03 0.501E+02 0.283E+01 -.209E+03 -.517E+02 0.207E-02 -.134E+01 0.156E+01 -.111E-04 0.640E-04 0.120E-03
0.159E+01 0.201E+02 -.199E+01 -.171E+01 -.195E+02 0.228E+01 0.125E+00 -.575E+00 -.277E+00 -.195E-05 -.202E-03 -.406E-04
-.273E+01 0.208E+03 -.519E+02 0.274E+01 -.207E+03 0.536E+02 -.596E-02 -.110E+01 -.162E+01 0.789E-06 0.231E-03 0.190E-03
-.188E+00 0.140E+03 0.261E+01 0.175E+00 -.141E+03 -.306E+01 0.202E-01 0.496E+00 0.465E+00 0.607E-06 0.921E-04 0.973E-06
-.540E-02 0.818E+02 -.195E+01 -.102E-01 -.820E+02 0.167E+01 0.201E-01 0.255E+00 0.292E+00 0.405E-05 0.115E-04 -.350E-05
-.326E+00 0.140E+03 -.246E+01 0.296E+00 -.141E+03 0.290E+01 0.346E-01 0.489E+00 -.449E+00 -.412E-05 0.117E-03 -.676E-04
-.191E+00 0.858E+02 -.104E+01 0.242E+00 -.853E+02 0.957E+00 -.453E-01 -.450E+00 0.784E-01 0.810E-06 0.250E-05 -.128E-04
-.145E+01 -.746E+01 0.517E+02 0.166E+01 0.668E+01 -.544E+02 -.192E+00 0.731E+00 0.267E+01 0.825E-07 -.788E-03 -.257E-03
-.684E+01 -.446E+02 -.372E+02 0.675E+01 0.435E+02 0.390E+02 0.675E-01 0.106E+01 -.177E+01 -.978E-05 -.439E-03 0.250E-04
0.891E+00 0.287E+02 0.355E+00 -.933E+00 -.278E+02 -.122E+01 0.492E-01 -.886E+00 0.832E+00 0.145E-04 -.218E-03 0.168E-04
-.274E+01 0.208E+03 0.517E+02 0.273E+01 -.207E+03 -.532E+02 0.618E-02 -.112E+01 0.156E+01 0.861E-05 0.444E-03 -.161E-03
-.101E+01 0.264E+02 -.204E+01 0.107E+01 -.258E+02 0.277E+01 -.812E-01 -.648E+00 -.676E+00 -.118E-04 -.204E-03 -.662E-05
-.284E+01 0.209E+03 -.499E+02 0.284E+01 -.208E+03 0.515E+02 0.621E-02 -.133E+01 -.154E+01 -.601E-05 0.237E-03 -.190E-03
-.224E+00 0.139E+03 0.313E+01 0.195E+00 -.139E+03 -.341E+01 0.320E-01 0.260E+00 0.283E+00 -.198E-05 0.208E-03 0.342E-04
0.352E+00 0.860E+02 0.132E+01 -.352E+00 -.856E+02 -.119E+01 0.716E-02 -.415E+00 -.118E+00 0.937E-06 -.292E-04 0.709E-05
-.280E+00 0.139E+03 -.330E+01 0.274E+00 -.139E+03 0.358E+01 0.998E-02 0.317E+00 -.270E+00 -.581E-06 0.179E-03 0.293E-04
-.140E+00 0.815E+02 0.206E+01 0.160E+00 -.817E+02 -.177E+01 -.272E-01 0.246E+00 -.294E+00 -.540E-05 -.125E-04 0.108E-04
0.126E+02 -.374E+02 0.339E+02 -.127E+02 0.363E+02 -.357E+02 0.101E+00 0.117E+01 0.176E+01 0.229E-04 -.383E-03 0.885E-05
-.582E+01 -.257E+01 -.453E+02 0.578E+01 0.200E+01 0.482E+02 0.133E-01 0.555E+00 -.287E+01 0.333E-05 -.744E-03 0.197E-03
0.120E+01 0.268E+02 0.288E+00 -.121E+01 -.262E+02 -.590E+00 0.204E-01 -.555E+00 0.310E+00 0.558E-05 -.207E-03 0.273E-04
-.276E+01 0.210E+03 0.502E+02 0.276E+01 -.209E+03 -.517E+02 0.109E-02 -.137E+01 0.154E+01 0.636E-05 0.116E-03 0.856E-04
-.183E+01 0.255E+02 0.495E+00 0.180E+01 -.250E+02 -.223E+00 0.306E-01 -.465E+00 -.274E+00 0.275E-05 -.215E-03 -.380E-04
-.277E+01 0.209E+03 -.521E+02 0.277E+01 -.208E+03 0.537E+02 -.600E-03 -.114E+01 -.156E+01 -.455E-06 0.246E-03 0.214E-03
0.155E+02 -.350E+03 -.215E+02 -.185E+02 0.350E+03 0.201E+02 0.294E+01 0.401E+00 0.122E+01 -.672E-05 -.111E-03 0.142E-04
-.193E+02 -.195E+03 0.163E+02 0.230E+02 0.188E+03 0.110E+01 -.360E+01 0.704E+01 -.175E+02 -.645E-04 -.739E-03 -.104E-03
-.159E+01 -.451E+03 -.589E+01 0.238E+02 0.472E+03 0.126E+02 -.222E+02 -.212E+02 -.669E+01 0.134E-03 -.120E-02 0.184E-03
0.260E+02 0.618E+03 0.504E+02 -.496E+02 -.639E+03 -.566E+02 0.236E+02 0.209E+02 0.626E+01 0.779E-04 0.954E-03 -.207E-04
0.262E+02 0.621E+03 -.499E+02 -.500E+02 -.642E+03 0.565E+02 0.238E+02 0.209E+02 -.654E+01 0.553E-04 0.221E-03 -.473E-03
-.113E+01 -.434E+03 0.108E+02 0.240E+02 0.455E+03 -.175E+02 -.228E+02 -.205E+02 0.663E+01 0.141E-03 -.960E-03 -.130E-03
-.263E+02 -.353E+03 -.717E+02 0.599E+02 0.358E+03 0.606E+02 -.335E+02 -.492E+01 0.111E+02 0.123E-03 -.780E-03 -.173E-03
0.262E+02 0.621E+03 0.504E+02 -.500E+02 -.642E+03 -.569E+02 0.238E+02 0.209E+02 0.648E+01 0.301E-04 -.144E-03 -.517E-04
0.259E+02 0.616E+03 -.507E+02 -.496E+02 -.637E+03 0.567E+02 0.236E+02 0.206E+02 -.607E+01 0.134E-04 0.636E-03 0.543E-03
0.423E+02 -.325E+03 0.481E+02 -.710E+02 0.326E+03 -.275E+02 0.287E+02 -.102E+01 -.205E+02 -.270E-04 -.896E-03 0.146E-03
-.463E+02 -.445E+03 -.235E+02 0.685E+02 0.466E+03 0.298E+02 -.222E+02 -.212E+02 -.628E+01 -.901E-04 -.106E-02 0.135E-03
0.258E+02 0.618E+03 0.504E+02 -.493E+02 -.639E+03 -.566E+02 0.236E+02 0.209E+02 0.624E+01 0.558E-05 0.934E-03 -.137E-04
0.260E+02 0.621E+03 -.499E+02 -.498E+02 -.641E+03 0.565E+02 0.238E+02 0.209E+02 -.656E+01 -.244E-04 0.114E-03 -.469E-03
-.464E+02 -.454E+03 0.610E+01 0.687E+02 0.475E+03 -.127E+02 -.224E+02 -.211E+02 0.660E+01 -.886E-04 -.113E-02 -.188E-03
0.882E+00 -.203E+03 -.974E+01 -.299E+01 0.196E+03 -.753E+01 0.210E+01 0.622E+01 0.172E+02 0.308E-04 -.661E-03 0.149E-03
0.261E+02 0.621E+03 0.505E+02 -.499E+02 -.642E+03 -.570E+02 0.238E+02 0.209E+02 0.650E+01 -.592E-04 -.182E-03 -.754E-04
0.259E+02 0.617E+03 -.507E+02 -.495E+02 -.638E+03 0.568E+02 0.236E+02 0.207E+02 -.606E+01 0.325E-04 0.625E-03 0.529E-03
0.400E+02 -.857E+02 0.313E+02 -.451E+02 0.866E+02 -.358E+02 0.510E+01 -.882E+00 0.451E+01 0.911E-04 -.216E-03 0.798E-04
-.412E+02 0.108E+03 -.308E+02 0.465E+02 -.109E+03 0.355E+02 -.527E+01 0.808E+00 -.467E+01 -.187E-05 0.142E-03 0.385E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.850E+00 0.471E+01 0.604E-04 -.368E-05 -.113E-03
0.422E+02 -.861E+02 -.290E+02 -.474E+02 0.871E+02 0.335E+02 0.515E+01 -.108E+01 -.445E+01 0.636E-04 -.192E-03 -.326E-04
0.491E+02 -.116E+03 -.116E+02 -.555E+02 0.122E+03 0.105E+02 0.628E+01 -.531E+01 0.105E+01 0.127E-03 -.231E-03 -.183E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.529E+01 0.844E+00 -.471E+01 -.586E-04 -.134E-04 -.926E-04
-.411E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.838E+00 0.466E+01 -.213E-04 0.126E-03 0.899E-04
-.357E+02 -.117E+03 0.229E+02 0.413E+02 0.123E+03 -.231E+02 -.562E+01 -.574E+01 0.249E+00 -.229E-04 -.185E-03 0.473E-04
0.380E+02 -.823E+02 0.293E+02 -.432E+02 0.832E+02 -.337E+02 0.516E+01 -.904E+00 0.440E+01 0.160E-04 -.174E-03 0.168E-04
-.412E+02 0.108E+03 -.308E+02 0.465E+02 -.109E+03 0.355E+02 -.528E+01 0.819E+00 -.467E+01 0.357E-04 0.134E-03 0.629E-04
-.416E+02 0.109E+03 0.313E+02 0.469E+02 -.110E+03 -.360E+02 -.530E+01 0.840E+00 0.471E+01 -.237E-04 -.716E-06 -.520E-04
0.352E+02 -.847E+02 -.333E+02 -.403E+02 0.856E+02 0.378E+02 0.508E+01 -.919E+00 -.444E+01 0.189E-04 -.191E-03 -.453E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.529E+01 0.835E+00 -.471E+01 0.151E-04 -.180E-04 -.287E-04
-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.813E+00 0.466E+01 0.955E-05 0.122E-03 0.574E-04
0.130E+02 -.141E+03 -.136E+02 -.134E+02 0.148E+03 0.138E+02 0.373E+00 -.667E+01 -.259E+00 -.437E-04 -.383E-03 0.107E-03
0.179E+02 -.485E+03 -.231E+02 -.183E+02 0.482E+03 0.238E+02 0.332E+00 0.333E+01 -.555E+00 -.499E-04 -.107E-02 0.204E-03
-.206E+03 -.756E+03 -.497E+02 0.247E+03 0.770E+03 0.414E+02 -.412E+02 -.140E+02 0.829E+01 -.618E-05 -.806E-03 -.142E-04
-.439E+02 -.766E+03 0.327E+03 0.544E+02 0.785E+03 -.370E+03 -.105E+02 -.196E+02 0.428E+02 0.878E-04 -.105E-02 0.105E-03
0.478E+02 -.786E+03 -.322E+03 -.572E+02 0.803E+03 0.366E+03 0.940E+01 -.173E+02 -.436E+02 -.662E-05 -.538E-03 -.184E-03
0.194E+03 -.744E+03 0.539E+02 -.234E+03 0.756E+03 -.483E+02 0.401E+02 -.118E+02 -.563E+01 -.143E-03 -.987E-03 0.415E-03
0.155E+03 -.748E+03 -.201E+03 -.164E+03 0.757E+03 0.213E+03 0.924E+01 -.848E+01 -.117E+02 -.143E-02 0.650E-03 0.276E-02
-.187E+03 -.684E+03 0.251E+03 0.198E+03 0.684E+03 -.264E+03 -.103E+02 -.232E+00 0.129E+02 0.105E-02 -.666E-04 -.111E-02
-----------------------------------------------------------------------------------------------
-.694E+02 0.513E+00 0.600E+01 -.568E-13 -.239E-11 0.568E-13 0.694E+02 -.471E+00 -.601E+01 -.879E-04 -.118E-01 0.236E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50111 7.77751 0.68565 0.000433 -0.010589 0.012509
6.50114 9.75598 4.82060 -0.001805 -0.014707 0.009781
0.75296 7.77472 2.09392 -0.003031 -0.010927 -0.011685
0.75168 9.70401 3.44877 -0.003649 -0.027349 -0.004371
6.55043 13.69576 4.72325 -0.022991 -0.016193 -0.019966
0.78852 13.60277 3.33622 0.003360 0.012457 0.026979
6.51943 11.60996 0.70208 -0.015868 0.001191 -0.000929
6.47452 5.80415 4.79123 0.002555 -0.001906 -0.001510
0.76069 11.60311 2.09177 0.023731 0.015206 0.021366
0.72653 5.78610 3.40495 0.001662 0.003730 -0.002566
2.57125 16.61952 5.69352 0.039639 -0.035376 0.124597
6.50381 7.79106 6.11818 -0.003012 -0.010941 -0.006220
6.50956 9.71474 10.17554 -0.004048 -0.034433 0.003560
0.75705 7.80024 7.51536 -0.003214 -0.014410 -0.008496
0.76022 9.77532 8.80215 0.011171 -0.003469 -0.004004
6.52360 13.60623 10.28926 0.008767 -0.005668 -0.016154
0.77446 13.70439 8.93237 0.009680 0.046478 -0.044556
6.51336 11.74929 6.10041 -0.001174 -0.000984 0.021558
6.47477 5.78534 10.21515 0.000887 0.007896 0.007099
0.75668 11.76938 7.51381 0.005982 0.025211 0.007407
0.72823 5.80668 8.83128 -0.000265 -0.004307 0.003519
2.66825 7.77335 0.68579 0.006544 -0.000134 0.015540
2.67174 9.74779 4.81296 0.004017 0.015101 0.017633
4.58464 7.77637 2.09315 0.004222 -0.006847 -0.010896
4.58981 9.70972 3.44375 0.004913 -0.030631 -0.008803
2.71484 13.64604 4.69207 0.011867 -0.050188 -0.022063
4.64485 13.61377 3.33859 -0.023887 0.003661 0.022580
2.68068 11.59543 0.72560 0.006168 0.011892 -0.034530
2.64299 5.80206 4.79017 0.002830 -0.011011 -0.004146
4.61025 11.61197 2.08625 -0.028269 0.025816 0.047879
4.55857 5.78697 3.40458 0.005889 0.011592 -0.005441
2.67102 7.78746 6.11561 0.002075 -0.009220 0.000241
2.67307 9.71132 10.17959 0.006353 -0.018219 0.009354
4.58659 7.79090 7.51323 0.004365 -0.003584 0.002976
4.59138 9.75884 8.80742 -0.007423 0.001364 -0.001138
2.67985 13.58421 10.31300 -0.019469 0.010940 -0.007337
4.58772 13.63704 8.94577 -0.027175 -0.022881 0.015739
2.67292 11.73030 6.10793 0.006469 0.028644 0.009092
2.64280 5.78303 10.21652 0.003023 0.002838 0.006631
4.59535 11.73839 7.50482 -0.003799 0.019098 -0.001244
4.55813 5.80240 8.83164 0.004470 -0.007617 0.003361
4.59278 16.65534 8.06147 -0.101631 0.019940 -0.163758
2.72729 15.00320 5.63531 0.038753 -0.035103 -0.010178
0.85071 14.93319 2.30275 0.003944 -0.002970 0.006027
2.55990 4.50430 5.86676 -0.001572 -0.004914 -0.000202
0.64258 4.47708 2.34140 -0.001568 0.001438 0.002173
2.77477 14.91045 0.50825 0.018545 -0.010567 0.001175
0.91012 15.14506 8.11917 0.098486 -0.156456 0.060445
2.55916 4.47606 0.44494 -0.002001 -0.002351 -0.002644
0.64468 4.51588 7.74604 -0.002843 0.000464 0.002050
6.49928 15.05785 5.66446 0.001747 0.013508 -0.017149
4.70508 14.93335 2.29521 0.005639 -0.011054 0.001920
6.39065 4.50716 5.86886 -0.001344 0.001120 -0.000694
4.47541 4.47756 2.34126 -0.000272 0.005727 0.003215
6.60294 14.93844 0.48091 -0.009412 -0.007818 0.001062
4.54203 15.03335 8.06748 -0.009070 -0.086311 -0.022398
6.39109 4.47832 0.44389 0.000137 0.005470 -0.004293
4.47531 4.51115 7.74733 -0.001714 -0.006150 0.002969
0.08723 15.02819 1.64794 -0.005393 -0.003459 0.009964
7.15114 4.42452 6.52109 0.004569 0.000950 0.002059
1.40068 4.38924 1.68877 0.003929 0.002990 0.000872
2.00751 15.03303 1.15247 -0.001051 -0.022199 -0.008133
0.15220 15.74705 8.00995 -0.158038 0.069735 -0.003487
7.14888 4.39129 1.09717 0.002299 0.003486 -0.001281
1.40575 4.42871 7.09499 0.004043 0.003548 -0.000174
7.20342 15.73937 5.61238 -0.041575 -0.028955 -0.003405
3.93004 15.03103 1.65343 -0.001299 -0.000455 0.006193
3.32023 4.42021 6.51874 0.003973 0.001728 0.003373
5.23326 4.39120 1.68812 0.002419 0.001635 0.000280
5.83620 15.03934 1.13324 0.003374 0.006826 0.006017
3.31725 4.39026 1.09801 0.001986 0.001025 -0.000354
5.23637 4.42758 7.09574 0.003823 -0.000925 -0.001329
3.45076 18.32800 6.96707 0.013938 0.048244 -0.018327
3.51104 17.28828 6.92495 -0.031517 -0.006645 0.070001
6.13016 17.06035 7.79577 0.004162 0.023085 0.044237
2.90284 17.23053 4.25952 0.013209 0.026298 -0.060086
4.29219 17.21077 9.52800 0.012436 0.032362 0.000854
0.98574 16.91688 5.86785 0.089337 0.074105 -0.045400
3.40995 20.06562 7.04549 0.011425 0.037744 -0.019250
4.41798 19.88369 5.77464 0.016136 0.113376 -0.015689
-----------------------------------------------------------------------------------
total drift: 0.037476 0.030491 -0.003632
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3990120508 eV
energy without entropy= -444.3793543492 energy(sigma->0) = -444.39245948
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.924 0.057 1.705
2 0.723 0.926 0.061 1.710
3 0.724 0.925 0.057 1.706
4 0.723 0.933 0.062 1.719
5 0.704 0.926 0.164 1.794
6 0.709 0.929 0.151 1.788
7 0.725 0.942 0.060 1.728
8 0.706 0.915 0.148 1.769
9 0.725 0.943 0.060 1.728
10 0.706 0.917 0.148 1.771
11 0.628 0.954 0.484 2.066
12 0.725 0.926 0.057 1.708
13 0.723 0.932 0.062 1.717
14 0.725 0.926 0.057 1.708
15 0.724 0.924 0.061 1.708
16 0.709 0.930 0.151 1.791
17 0.705 0.923 0.162 1.789
18 0.725 0.921 0.056 1.702
19 0.706 0.917 0.148 1.771
20 0.726 0.917 0.055 1.698
21 0.706 0.915 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.926 0.061 1.711
24 0.724 0.924 0.057 1.705
25 0.723 0.932 0.062 1.717
26 0.704 0.918 0.165 1.788
27 0.710 0.926 0.151 1.787
28 0.725 0.943 0.060 1.728
29 0.706 0.916 0.148 1.770
30 0.725 0.940 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.927 0.057 1.709
33 0.723 0.931 0.062 1.716
34 0.725 0.927 0.057 1.709
35 0.723 0.925 0.061 1.709
36 0.709 0.931 0.152 1.792
37 0.704 0.920 0.167 1.792
38 0.724 0.921 0.056 1.701
39 0.706 0.917 0.148 1.772
40 0.724 0.920 0.056 1.700
41 0.706 0.916 0.148 1.770
42 0.627 0.957 0.488 2.072
43 1.236 2.977 0.005 4.218
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.936 0.009 4.192
48 1.245 2.942 0.010 4.197
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.942 0.010 4.196
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 1.247 2.933 0.009 4.190
56 1.235 2.980 0.005 4.220
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 0.143
63 0.149 0.006 0.000 0.155
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.145 0.004 0.000 0.149
74 0.959 2.263 0.008 3.230
75 1.472 3.753 0.005 5.231
76 1.474 3.750 0.006 5.231
77 1.474 3.750 0.006 5.230
78 1.471 3.755 0.005 5.231
79 1.503 3.558 0.004 5.064
80 1.505 3.544 0.004 5.053
--------------------------------------------------
tot 61.82 110.42 5.01 177.25
total amount of memory used by VASP MPI-rank0 810208. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9193. 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): 759.644
User time (sec): 757.896
System time (sec): 1.748
Elapsed time (sec): 759.836
Maximum memory used (kb): 1591544.
Average memory used (kb): N/A
Minor page faults: 164920
Major page faults: 0
Voluntary context switches: 8486