iterations/neb0_image08_iter50_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 19:24:17
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.859 0.542 0.438- 51 1.64 6 2.37 27 2.38 18 2.38
6 0.105 0.538 0.307- 44 1.68 9 2.36 5 2.37 26 2.37
7 0.850 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.194- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.350 0.662 0.517- 76 1.63 43 1.70 80 1.71 78 1.73 74 1.75
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.100 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.851 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.39
17 0.102 0.543 0.822- 48 1.62 16 2.38 36 2.38 20 2.40
18 0.851 0.464 0.561- 2 2.37 20 2.38 5 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.467 0.691- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.386 0.444- 25 2.36 4 2.36 32 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.36 24 2.36
26 0.356 0.542 0.434- 43 1.62 27 2.36 6 2.37 38 2.38
27 0.608 0.540 0.309- 52 1.67 26 2.36 30 2.37 5 2.38
28 0.352 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.460 0.196- 25 2.34 7 2.36 27 2.37 28 2.37
31 0.596 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.352 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.38
37 0.600 0.541 0.821- 56 1.63 36 2.38 40 2.38 16 2.39
38 0.351 0.465 0.561- 23 2.37 40 2.38 26 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.591 0.662 0.747- 75 1.60 77 1.60 56 1.66 74 1.69
43 0.361 0.595 0.517- 26 1.62 11 1.70
44 0.112 0.589 0.209- 59 1.01 6 1.68
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.120 0.604 0.779- 63 0.98 17 1.62
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.869 0.592 0.536- 66 0.98 5 1.64
52 0.616 0.591 0.211- 67 1.01 27 1.67
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.67
56 0.597 0.596 0.746- 37 1.63 42 1.66
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.012 0.594 0.150- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.091 0.624 0.705- 48 0.98
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.946 0.622 0.525- 51 0.98
67 0.514 0.595 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.762 0.595 0.105- 55 1.01
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.437 0.752 0.657- 79 1.00
74 0.439 0.688 0.653- 42 1.69 11 1.75
75 0.786 0.680 0.719- 42 1.60
76 0.275 0.681 0.384- 11 1.63
77 0.551 0.679 0.886- 42 1.60
78 0.141 0.664 0.576- 11 1.73
79 0.436 0.791 0.659- 73 1.00
80 0.557 0.676 0.467- 11 1.71
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)
0.849354330 0.307684740 0.062782650
0.849949580 0.385174920 0.444437800
0.099283720 0.307457840 0.192706860
0.099456330 0.383458300 0.317836860
0.858714220 0.542044250 0.438462210
0.105011740 0.538209800 0.306706720
0.849547720 0.458696440 0.066138000
0.845589980 0.229769770 0.442193780
0.100140430 0.458791550 0.193580440
0.095401110 0.229028850 0.313742560
0.350361980 0.661952520 0.517001440
0.849739460 0.308016940 0.564981890
0.849742240 0.384271790 0.938888160
0.099637560 0.309199560 0.694286750
0.100373970 0.387754840 0.812741090
0.851180810 0.537283790 0.950842910
0.101870930 0.542766500 0.822477030
0.850898740 0.464124740 0.561172630
0.845604700 0.229041260 0.942608230
0.100550790 0.466581660 0.691473100
0.095772760 0.230159560 0.814929130
0.349233870 0.307728520 0.062799390
0.349494030 0.385825020 0.444321450
0.599276840 0.307842090 0.192624140
0.600007080 0.383775510 0.318376400
0.356035540 0.542015360 0.434056670
0.608056370 0.539966770 0.309234320
0.352348490 0.458600850 0.068052490
0.345394700 0.229650500 0.442008790
0.602415060 0.459876910 0.196482220
0.595551530 0.229417000 0.313874850
0.349030150 0.308184360 0.564462050
0.350420510 0.384462610 0.939597280
0.599191040 0.308473300 0.693567020
0.599807120 0.386500360 0.812471790
0.351724130 0.536830040 0.952769950
0.599807460 0.540715260 0.821176190
0.350733120 0.465176290 0.560900890
0.345787040 0.229034830 0.942731350
0.600568440 0.464771780 0.691405940
0.595598220 0.229759950 0.814671420
0.590648680 0.661617890 0.747268460
0.360651490 0.594949870 0.517488620
0.112387330 0.589434510 0.209063920
0.334644600 0.178189030 0.540583430
0.084303520 0.177310220 0.215949280
0.364118890 0.588988270 0.046823750
0.119844350 0.603729170 0.778787580
0.334501070 0.177528900 0.041073570
0.084638210 0.179558970 0.714027550
0.868877630 0.591691810 0.535919700
0.615556430 0.591046450 0.211371940
0.834381260 0.178387860 0.540922900
0.584694710 0.177773670 0.215866920
0.861186220 0.589757020 0.044344310
0.597041990 0.596251180 0.745555490
0.834572970 0.177525980 0.040908140
0.584516490 0.178926350 0.714439940
0.012079140 0.593904630 0.149526640
0.933546760 0.175155440 0.601170110
0.183293530 0.173759640 0.155800420
0.263558890 0.594060470 0.106279790
0.091494030 0.624497810 0.704728980
0.933554790 0.173908330 0.101053860
0.184178170 0.175778030 0.654244450
0.946095160 0.622386080 0.525449620
0.514211020 0.594975330 0.152380170
0.433733440 0.174704190 0.600777290
0.683675720 0.174179710 0.155723280
0.762094670 0.594540180 0.105246550
0.433508740 0.174026440 0.101228950
0.683841700 0.175414640 0.654388350
0.436629090 0.751825310 0.657336630
0.438669290 0.688419940 0.652533850
0.786237010 0.679537770 0.718536590
0.275142320 0.680615590 0.383617330
0.550843580 0.678966570 0.886089600
0.141162250 0.664013520 0.576096580
0.436065230 0.791425200 0.658851690
0.557198460 0.675595430 0.467220330
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)
0.84935433 0.30768474 0.06278265
0.84994958 0.38517492 0.44443780
0.09928372 0.30745784 0.19270686
0.09945633 0.38345830 0.31783686
0.85871422 0.54204425 0.43846221
0.10501174 0.53820980 0.30670672
0.84954772 0.45869644 0.06613800
0.84558998 0.22976977 0.44219378
0.10014043 0.45879155 0.19358044
0.09540111 0.22902885 0.31374256
0.35036198 0.66195252 0.51700144
0.84973946 0.30801694 0.56498189
0.84974224 0.38427179 0.93888816
0.09963756 0.30919956 0.69428675
0.10037397 0.38775484 0.81274109
0.85118081 0.53728379 0.95084291
0.10187093 0.54276650 0.82247703
0.85089874 0.46412474 0.56117263
0.84560470 0.22904126 0.94260823
0.10055079 0.46658166 0.69147310
0.09577276 0.23015956 0.81492913
0.34923387 0.30772852 0.06279939
0.34949403 0.38582502 0.44432145
0.59927684 0.30784209 0.19262414
0.60000708 0.38377551 0.31837640
0.35603554 0.54201536 0.43405667
0.60805637 0.53996677 0.30923432
0.35234849 0.45860085 0.06805249
0.34539470 0.22965050 0.44200879
0.60241506 0.45987691 0.19648222
0.59555153 0.22941700 0.31387485
0.34903015 0.30818436 0.56446205
0.35042051 0.38446261 0.93959728
0.59919104 0.30847330 0.69356702
0.59980712 0.38650036 0.81247179
0.35172413 0.53683004 0.95276995
0.59980746 0.54071526 0.82117619
0.35073312 0.46517629 0.56090089
0.34578704 0.22903483 0.94273135
0.60056844 0.46477178 0.69140594
0.59559822 0.22975995 0.81467142
0.59064868 0.66161789 0.74726846
0.36065149 0.59494987 0.51748862
0.11238733 0.58943451 0.20906392
0.33464460 0.17818903 0.54058343
0.08430352 0.17731022 0.21594928
0.36411889 0.58898827 0.04682375
0.11984435 0.60372917 0.77878758
0.33450107 0.17752890 0.04107357
0.08463821 0.17955897 0.71402755
0.86887763 0.59169181 0.53591970
0.61555643 0.59104645 0.21137194
0.83438126 0.17838786 0.54092290
0.58469471 0.17777367 0.21586692
0.86118622 0.58975702 0.04434431
0.59704199 0.59625118 0.74555549
0.83457297 0.17752598 0.04090814
0.58451649 0.17892635 0.71443994
0.01207914 0.59390463 0.14952664
0.93354676 0.17515544 0.60117011
0.18329353 0.17375964 0.15580042
0.26355889 0.59406047 0.10627979
0.09149403 0.62449781 0.70472898
0.93355479 0.17390833 0.10105386
0.18417817 0.17577803 0.65424445
0.94609516 0.62238608 0.52544962
0.51421102 0.59497533 0.15238017
0.43373344 0.17470419 0.60077729
0.68367572 0.17417971 0.15572328
0.76209467 0.59454018 0.10524655
0.43350874 0.17402644 0.10122895
0.68384170 0.17541464 0.65438835
0.43662909 0.75182531 0.65733663
0.43866929 0.68841994 0.65253385
0.78623701 0.67953777 0.71853659
0.27514232 0.68061559 0.38361733
0.55084358 0.67896657 0.88608960
0.14116225 0.66401352 0.57609658
0.43606523 0.79142520 0.65885169
0.55719846 0.67559543 0.46722033
position of ions in cartesian coordinates (Angst):
6.50868717 7.79248526 0.68039190
6.51324863 9.75501706 4.81648799
0.76082107 7.78673875 2.08841435
0.76214380 9.71154160 3.44448069
6.58041294 13.72792108 4.75172897
0.80471546 13.63080904 3.32386047
6.51016913 11.61703778 0.71675470
6.47984058 5.81919515 4.79216896
0.76738613 11.61944655 2.09788156
0.73106825 5.80043046 3.40010970
2.68485889 16.76474191 5.60287903
6.51163846 7.80089863 6.12285564
6.51165976 9.73214421 10.17497510
0.76353259 7.83084990 7.52416602
0.76917577 9.82035663 8.80788651
6.52268367 13.60735672 10.30453183
0.78064712 13.74621293 8.91339742
6.52052213 11.75451599 6.08157370
6.47995338 5.80074476 10.21529047
0.77053076 11.81674044 7.49367377
0.73391624 5.82906705 8.83159886
2.67621407 7.79359404 0.68057332
2.67820770 9.77148162 4.81522708
4.59231835 7.79647034 2.08751789
4.59791425 9.71957532 3.45032782
2.72833595 13.72718941 4.70398499
4.65959677 13.67530641 3.35125273
2.70008171 11.61461685 0.73750253
2.64679413 5.81617449 4.79016418
4.61636685 11.64693460 2.12932890
4.56377093 5.81026083 3.40154336
2.67465294 7.80513874 6.11722200
2.68530741 9.73697695 10.18266002
4.59166086 7.81245649 7.51636612
4.59638194 9.78858542 8.80496803
2.69529718 13.59586496 10.32541567
4.59638455 13.69426282 8.89929988
2.68770297 11.78114776 6.07862878
2.64980067 5.80058191 10.21662475
4.60221601 11.77090305 7.49294594
4.56412872 5.81894645 8.82880599
4.52619990 16.75626701 8.09834259
2.76370843 15.06781940 5.60815872
0.86123535 14.92813629 2.26568006
2.56441503 4.51285101 5.85844318
0.64602630 4.49059409 2.34029849
2.79027947 14.91683472 0.50744115
0.91837924 15.29016571 8.43992349
2.56331515 4.49613243 0.44512496
0.64859107 4.54754639 7.73810221
6.65829617 14.98530512 5.80790113
4.71707048 14.96896060 2.29069267
6.39394703 4.51788662 5.86212211
4.48057403 4.50233152 2.33940594
6.59935612 14.93630424 0.48057082
4.57519247 15.10077663 8.07977869
6.39541613 4.49605847 0.44333215
4.47920831 4.53152453 7.74257138
0.09256366 15.04134744 1.62045907
7.15386218 4.43602170 6.51503679
1.40459665 4.40067139 1.68844966
2.01967813 15.04529428 1.15178172
0.70112790 15.81615644 7.63733119
7.15392371 4.40443715 1.09514695
1.41137573 4.45178954 7.09021721
7.25002182 15.76267434 5.69443415
3.94045047 15.06846420 1.65138352
3.32374272 4.42459326 6.51077969
5.23907541 4.41131017 1.68761367
5.84000767 15.05744351 1.14058423
3.32202083 4.40742842 1.09704445
5.24034733 4.44258626 7.09177669
3.34593238 19.04087817 7.12372797
3.36156664 17.43506108 7.07167899
6.02501283 17.21010947 7.78696785
2.10844311 17.23740656 4.15736075
4.22116944 17.19564315 9.60278338
1.08174044 16.81693921 6.24330842
3.34161146 20.04379290 7.14014707
4.26986752 17.11026498 5.06338819
--------------------------------------------------------------------------------------------------------
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 810205. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9190. 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 2348
Maximum index for augmentation-charges 4210 (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) : 0.2102479E+04 (-0.1160326E+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 = 23811.62458001
-Hartree energ DENC = -37987.15927057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13089242
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00588584
eigenvalues EBANDS = -532.21038121
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.47905937 eV
energy without entropy = 2102.47317353 energy(sigma->0) = 2102.47709742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2244528E+04 (-0.2154192E+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 = 23811.62458001
-Hartree energ DENC = -37987.15927057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13089242
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01735501
eigenvalues EBANDS = -2776.75002181
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.04911206 eV
energy without entropy = -142.06646707 energy(sigma->0) = -142.05489706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3240902E+03 (-0.3208010E+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 = 23811.62458001
-Hartree energ DENC = -37987.15927057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13089242
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02138449
eigenvalues EBANDS = -3100.80151995
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.13934970 eV
energy without entropy = -466.11796521 energy(sigma->0) = -466.13222154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1279211E+02 (-0.1274186E+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 = 23811.62458001
-Hartree energ DENC = -37987.15927057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13089242
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02413113
eigenvalues EBANDS = -3113.59088354
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.93145993 eV
energy without entropy = -478.90732880 energy(sigma->0) = -478.92341622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.4518584E+00 (-0.4516389E+00)
number of electron 325.9999861 magnetization
augmentation part 12.2163087 magnetization
Broyden mixing:
rms(total) = 0.42742E+01 rms(broyden)= 0.42709E+01
rms(prec ) = 0.44610E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.62458001
-Hartree energ DENC = -37987.15927057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13089242
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02421614
eigenvalues EBANDS = -3114.04265691
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.38331831 eV
energy without entropy = -479.35910217 energy(sigma->0) = -479.37524626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.3176058E+02 (-0.1440551E+02)
number of electron 325.9999878 magnetization
augmentation part 9.4303073 magnetization
Broyden mixing:
rms(total) = 0.27056E+01 rms(broyden)= 0.27037E+01
rms(prec ) = 0.27645E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9077
0.9077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.62458001
-Hartree energ DENC = -38392.96204736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.45279598
PAW double counting = 19900.29932143 -19231.35236350
entropy T*S EENTRO = 0.01071794
eigenvalues EBANDS = -2696.57761268
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.62273398 eV
energy without entropy = -447.63345191 energy(sigma->0) = -447.62630662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.6782137E+00 (-0.5690150E+01)
number of electron 325.9999869 magnetization
augmentation part 9.1201548 magnetization
Broyden mixing:
rms(total) = 0.13628E+01 rms(broyden)= 0.13609E+01
rms(prec ) = 0.14319E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9975
1.2005 0.7945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.62458001
-Hartree energ DENC = -38444.30607109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.43386792
PAW double counting = 26854.81327693 -26185.87128549
entropy T*S EENTRO = -0.01380788
eigenvalues EBANDS = -2649.86338232
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.30094771 eV
energy without entropy = -448.28713984 energy(sigma->0) = -448.29634509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) : 0.1409325E+01 (-0.8242070E+00)
number of electron 325.9999879 magnetization
augmentation part 9.0122457 magnetization
Broyden mixing:
rms(total) = 0.99338E+00 rms(broyden)= 0.99078E+00
rms(prec ) = 0.10713E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0215
1.2832 1.2832 0.4981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.62458001
-Hartree energ DENC = -38451.61978494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.04658351
PAW double counting = 30824.06914493 -30154.76425820
entropy T*S EENTRO = 0.00419653
eigenvalues EBANDS = -2644.13395833
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.89162228 eV
energy without entropy = -446.89581881 energy(sigma->0) = -446.89302112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.5040176E+00 (-0.1291808E+01)
number of electron 325.9999870 magnetization
augmentation part 9.4226717 magnetization
Broyden mixing:
rms(total) = 0.55720E+00 rms(broyden)= 0.55276E+00
rms(prec ) = 0.64463E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1395
2.2172 0.9628 0.9628 0.4155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.62458001
-Hartree energ DENC = -38467.02194910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.33153324
PAW double counting = 32880.04360261 -32210.54047285
entropy T*S EENTRO = -0.01379285
eigenvalues EBANDS = -2629.69297991
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.38760466 eV
energy without entropy = -446.37381180 energy(sigma->0) = -446.38300704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) : 0.3011919E+00 (-0.8890499E-01)
number of electron 325.9999883 magnetization
augmentation part 9.0906926 magnetization
Broyden mixing:
rms(total) = 0.60473E+00 rms(broyden)= 0.60049E+00
rms(prec ) = 0.68261E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0804
2.2729 1.0469 1.0469 0.6888 0.3464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.62458001
-Hartree energ DENC = -38497.13547159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38136005
PAW double counting = 34966.60347692 -34297.33783362
entropy T*S EENTRO = 0.00291346
eigenvalues EBANDS = -2602.10731216
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.08641272 eV
energy without entropy = -446.08932618 energy(sigma->0) = -446.08738387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.3189798E+00 (-0.3502196E+00)
number of electron 325.9999872 magnetization
augmentation part 9.2927920 magnetization
Broyden mixing:
rms(total) = 0.29304E+00 rms(broyden)= 0.28783E+00
rms(prec ) = 0.33640E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0659
2.3092 1.3219 0.9483 0.9483 0.5480 0.3199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.62458001
-Hartree energ DENC = -38502.26683988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66612594
PAW double counting = 34997.18045837 -34327.82008732
entropy T*S EENTRO = -0.05872194
eigenvalues EBANDS = -2596.97482234
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76743296 eV
energy without entropy = -445.70871101 energy(sigma->0) = -445.74785898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.4391380E-02 (-0.9552127E-01)
number of electron 325.9999878 magnetization
augmentation part 9.1546281 magnetization
Broyden mixing:
rms(total) = 0.21933E+00 rms(broyden)= 0.21729E+00
rms(prec ) = 0.24535E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0586
2.2122 1.6793 0.8571 0.8571 0.9478 0.5463 0.3106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.62458001
-Hartree energ DENC = -38500.84254092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84001310
PAW double counting = 34973.88334573 -34304.49136503
entropy T*S EENTRO = -0.04987683
eigenvalues EBANDS = -2598.60907185
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76304158 eV
energy without entropy = -445.71316475 energy(sigma->0) = -445.74641597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1181171E-01 (-0.6938724E-01)
number of electron 325.9999873 magnetization
augmentation part 9.2887116 magnetization
Broyden mixing:
rms(total) = 0.24852E+00 rms(broyden)= 0.24667E+00
rms(prec ) = 0.28616E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1090
2.2913 2.2913 0.8699 0.8699 0.8899 0.8899 0.4700 0.2999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.62458001
-Hartree energ DENC = -38500.62964313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77164552
PAW double counting = 34813.94603156 -34144.47141794
entropy T*S EENTRO = -0.06580112
eigenvalues EBANDS = -2598.83212240
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77485329 eV
energy without entropy = -445.70905217 energy(sigma->0) = -445.75291958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.3170341E-01 (-0.2912005E-01)
number of electron 325.9999877 magnetization
augmentation part 9.2033772 magnetization
Broyden mixing:
rms(total) = 0.60539E-01 rms(broyden)= 0.57439E-01
rms(prec ) = 0.65246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1661
2.7060 2.5465 0.9866 0.8413 0.8413 0.9145 0.9145 0.4466 0.2974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.62458001
-Hartree energ DENC = -38500.35559095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87042315
PAW double counting = 34730.40519419 -34060.91741139
entropy T*S EENTRO = -0.07174668
eigenvalues EBANDS = -2599.18047241
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74314988 eV
energy without entropy = -445.67140320 energy(sigma->0) = -445.71923432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.6819286E-02 (-0.1639906E-02)
number of electron 325.9999877 magnetization
augmentation part 9.2117743 magnetization
Broyden mixing:
rms(total) = 0.51362E-01 rms(broyden)= 0.51247E-01
rms(prec ) = 0.58695E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1182
2.7408 2.4940 1.1577 0.8985 0.8985 0.7977 0.7977 0.6361 0.4633 0.2982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.62458001
-Hartree energ DENC = -38499.89303198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89649342
PAW double counting = 34644.03506190 -33974.50902412
entropy T*S EENTRO = -0.07318322
eigenvalues EBANDS = -2599.71273938
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74996916 eV
energy without entropy = -445.67678594 energy(sigma->0) = -445.72557475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.4847957E-03 (-0.4937224E-03)
number of electron 325.9999876 magnetization
augmentation part 9.2218426 magnetization
Broyden mixing:
rms(total) = 0.22811E-01 rms(broyden)= 0.22748E-01
rms(prec ) = 0.26483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1125
2.8825 2.4232 1.3073 0.9791 0.9791 0.8548 0.7634 0.7634 0.2979 0.4495
0.5373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.62458001
-Hartree energ DENC = -38500.22030707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92138372
PAW double counting = 34642.38815109 -33972.86340562
entropy T*S EENTRO = -0.07510073
eigenvalues EBANDS = -2599.40665998
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74948437 eV
energy without entropy = -445.67438364 energy(sigma->0) = -445.72445079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1674766E-02 (-0.1812627E-03)
number of electron 325.9999876 magnetization
augmentation part 9.2282505 magnetization
Broyden mixing:
rms(total) = 0.14919E-01 rms(broyden)= 0.14627E-01
rms(prec ) = 0.18139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1560
2.9190 2.2308 2.2308 0.9066 0.9066 0.8894 0.8894 0.7520 0.7520 0.2980
0.4534 0.6440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.62458001
-Hartree energ DENC = -38500.60904133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95035530
PAW double counting = 34645.98359232 -33976.46456135
entropy T*S EENTRO = -0.07716475
eigenvalues EBANDS = -2599.04079353
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75115913 eV
energy without entropy = -445.67399438 energy(sigma->0) = -445.72543755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2669937E-02 (-0.5441416E-04)
number of electron 325.9999876 magnetization
augmentation part 9.2221319 magnetization
Broyden mixing:
rms(total) = 0.56414E-02 rms(broyden)= 0.55605E-02
rms(prec ) = 0.76738E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2092
3.2280 2.4829 2.3407 0.9392 0.9392 1.1200 0.7679 0.7679 0.9400 0.8192
0.2979 0.4526 0.6239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.62458001
-Hartree energ DENC = -38500.65440767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97146248
PAW double counting = 34654.64812944 -33985.13820485
entropy T*S EENTRO = -0.07632734
eigenvalues EBANDS = -2599.01093533
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75382907 eV
energy without entropy = -445.67750173 energy(sigma->0) = -445.72838662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2404977E-02 (-0.6471200E-04)
number of electron 325.9999876 magnetization
augmentation part 9.2299742 magnetization
Broyden mixing:
rms(total) = 0.21329E-01 rms(broyden)= 0.21244E-01
rms(prec ) = 0.24843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1901
3.1747 2.4642 2.4642 0.9831 0.9831 1.0814 1.0814 0.7654 0.7654 0.8804
0.2979 0.4524 0.6340 0.6340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.62458001
-Hartree energ DENC = -38500.27802614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95965572
PAW double counting = 34640.53201590 -33971.02010803
entropy T*S EENTRO = -0.07757041
eigenvalues EBANDS = -2599.37865530
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75623405 eV
energy without entropy = -445.67866364 energy(sigma->0) = -445.73037724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.7118021E-03 (-0.3572573E-04)
number of electron 325.9999876 magnetization
augmentation part 9.2240518 magnetization
Broyden mixing:
rms(total) = 0.33997E-02 rms(broyden)= 0.30042E-02
rms(prec ) = 0.39412E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2039
3.5417 2.4068 2.4068 1.2887 1.2887 0.9276 0.9276 0.9833 0.7732 0.7732
0.2979 0.7419 0.6250 0.6250 0.4518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.62458001
-Hartree energ DENC = -38500.15121239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96152954
PAW double counting = 34644.21918798 -33974.70882551
entropy T*S EENTRO = -0.07634392
eigenvalues EBANDS = -2599.50773577
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75694585 eV
energy without entropy = -445.68060193 energy(sigma->0) = -445.73149788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1551518E-02 (-0.3033674E-04)
number of electron 325.9999876 magnetization
augmentation part 9.2223215 magnetization
Broyden mixing:
rms(total) = 0.99831E-02 rms(broyden)= 0.99381E-02
rms(prec ) = 0.11391E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3182
4.6018 2.8251 2.3774 1.9312 1.1559 1.1559 0.9883 0.9883 0.7688 0.7688
0.2979 0.7825 0.7825 0.4521 0.6332 0.5811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.62458001
-Hartree energ DENC = -38499.86215604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95776195
PAW double counting = 34644.14478910 -33974.63213551
entropy T*S EENTRO = -0.07576740
eigenvalues EBANDS = -2599.79744369
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75849737 eV
energy without entropy = -445.68272997 energy(sigma->0) = -445.73324157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.6750656E-03 (-0.1755915E-04)
number of electron 325.9999876 magnetization
augmentation part 9.2263663 magnetization
Broyden mixing:
rms(total) = 0.43005E-02 rms(broyden)= 0.41942E-02
rms(prec ) = 0.48820E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3842
5.8498 2.9722 2.4652 1.6290 1.3935 1.2896 0.9179 0.9179 0.9558 0.9558
0.7480 0.7480 0.2979 0.4522 0.6580 0.6580 0.6231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.62458001
-Hartree energ DENC = -38499.77473021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95714721
PAW double counting = 34647.01187304 -33977.49877522
entropy T*S EENTRO = -0.07664006
eigenvalues EBANDS = -2599.88450139
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75917243 eV
energy without entropy = -445.68253237 energy(sigma->0) = -445.73362575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.2504001E-03 (-0.6642021E-05)
number of electron 325.9999876 magnetization
augmentation part 9.2252418 magnetization
Broyden mixing:
rms(total) = 0.23627E-02 rms(broyden)= 0.23622E-02
rms(prec ) = 0.26426E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4328
6.7063 3.1506 2.3979 2.1442 1.0969 1.0969 1.2146 0.9352 0.9352 0.2979
0.7548 0.7548 0.9500 0.8307 0.8307 0.4521 0.6205 0.6205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.62458001
-Hartree energ DENC = -38499.77105805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96050554
PAW double counting = 34649.43353061 -33979.92158219
entropy T*S EENTRO = -0.07652191
eigenvalues EBANDS = -2599.89075104
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75942283 eV
energy without entropy = -445.68290092 energy(sigma->0) = -445.73391553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.1049817E-03 (-0.2004175E-05)
number of electron 325.9999876 magnetization
augmentation part 9.2249586 magnetization
Broyden mixing:
rms(total) = 0.12481E-02 rms(broyden)= 0.12455E-02
rms(prec ) = 0.14130E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4042
6.6709 3.0820 2.2934 2.2934 1.2473 1.1164 1.1164 1.0324 1.0324 0.8729
0.8729 0.2979 0.7493 0.7493 0.7830 0.7830 0.4521 0.6175 0.6175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.62458001
-Hartree energ DENC = -38499.69883158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95714639
PAW double counting = 34648.53518313 -33979.02285503
entropy T*S EENTRO = -0.07647033
eigenvalues EBANDS = -2599.96015461
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75952781 eV
energy without entropy = -445.68305749 energy(sigma->0) = -445.73403770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.4207783E-04 (-0.1154312E-05)
number of electron 325.9999876 magnetization
augmentation part 9.2245040 magnetization
Broyden mixing:
rms(total) = 0.10716E-02 rms(broyden)= 0.10555E-02
rms(prec ) = 0.12239E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4285
7.0910 3.0417 2.3626 2.3626 1.4793 0.9694 0.9694 1.1480 1.1480 0.9361
0.9361 0.2979 0.7588 0.7588 0.8620 0.8620 0.8833 0.4522 0.6253 0.6253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.62458001
-Hartree energ DENC = -38499.67202204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95664754
PAW double counting = 34647.36088365 -33977.84848299
entropy T*S EENTRO = -0.07634631
eigenvalues EBANDS = -2599.98670396
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75956989 eV
energy without entropy = -445.68322358 energy(sigma->0) = -445.73412112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.5589747E-04 (-0.3841775E-06)
number of electron 325.9999876 magnetization
augmentation part 9.2243886 magnetization
Broyden mixing:
rms(total) = 0.14010E-02 rms(broyden)= 0.13995E-02
rms(prec ) = 0.16113E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4707
7.3410 3.1261 2.6689 2.5963 1.6235 1.6235 1.0589 1.0589 1.0283 1.0283
0.9133 0.9133 0.2979 0.7527 0.7527 0.8633 0.7698 0.7698 0.4522 0.6229
0.6229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.62458001
-Hartree energ DENC = -38499.65070223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95663417
PAW double counting = 34647.14476936 -33977.63208881
entropy T*S EENTRO = -0.07631597
eigenvalues EBANDS = -2600.00837652
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75962579 eV
energy without entropy = -445.68330982 energy(sigma->0) = -445.73418713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.4142361E-04 (-0.3991378E-06)
number of electron 325.9999876 magnetization
augmentation part 9.2246669 magnetization
Broyden mixing:
rms(total) = 0.54305E-03 rms(broyden)= 0.53957E-03
rms(prec ) = 0.61842E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4781
7.4802 3.2735 2.6958 2.3930 1.6447 1.6447 1.5870 1.0614 1.0614 0.2979
0.9357 0.9357 0.9213 0.9213 0.7542 0.7542 0.8350 0.8350 0.7847 0.4522
0.6242 0.6242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.62458001
-Hartree energ DENC = -38499.62905454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95646799
PAW double counting = 34647.35854104 -33977.84543965
entropy T*S EENTRO = -0.07636610
eigenvalues EBANDS = -2600.03027016
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75966721 eV
energy without entropy = -445.68330111 energy(sigma->0) = -445.73421185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1370449E-04 (-0.1481699E-06)
number of electron 325.9999876 magnetization
augmentation part 9.2248711 magnetization
Broyden mixing:
rms(total) = 0.30420E-03 rms(broyden)= 0.29458E-03
rms(prec ) = 0.33954E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4794
7.6302 3.3446 2.9338 2.3395 2.0667 1.1185 1.1185 1.3021 1.3021 1.0403
1.0403 0.2979 0.8957 0.8957 1.0814 0.7531 0.7531 0.4522 0.7976 0.7976
0.8159 0.6242 0.6242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.62458001
-Hartree energ DENC = -38499.62272956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95651568
PAW double counting = 34647.33688044 -33977.82400025
entropy T*S EENTRO = -0.07641874
eigenvalues EBANDS = -2600.03638270
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75968092 eV
energy without entropy = -445.68326218 energy(sigma->0) = -445.73420801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7311468E-05 (-0.7415106E-07)
number of electron 325.9999876 magnetization
augmentation part 9.2248711 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.62458001
-Hartree energ DENC = -38499.61705186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95656957
PAW double counting = 34647.23819956 -33977.72548710
entropy T*S EENTRO = -0.07642983
eigenvalues EBANDS = -2600.04194278
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75968823 eV
energy without entropy = -445.68325840 energy(sigma->0) = -445.73421162
--------------------------------------------------------------------------------------------------------
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 -89.9113 2 -89.9198 3 -89.9044 4 -89.8910 5 -90.0564
6 -90.0583 7 -89.7721 8 -90.2520 9 -89.7765 10 -90.2443
11 -89.9559 12 -89.8736 13 -89.9108 14 -89.8976 15 -89.9911
16 -90.1294 17 -90.1314 18 -89.8973 19 -90.2398 20 -89.9533
21 -90.2548 22 -89.9062 23 -89.9382 24 -89.9099 25 -89.8911
26 -90.0006 27 -90.0755 28 -89.7615 29 -90.2583 30 -89.7856
31 -90.2456 32 -89.8822 33 -89.9128 34 -89.8843 35 -89.9599
36 -90.1016 37 -90.2207 38 -89.9094 39 -90.2382 40 -89.9396
41 -90.2497 42 -90.1627 43 -76.1380 44 -76.7949 45 -77.0286
46 -77.0259 47 -76.7625 48 -76.3801 49 -77.0265 50 -77.0343
51 -76.4339 52 -76.8036 53 -77.0181 54 -77.0250 55 -76.8148
56 -76.5627 57 -77.0287 58 -77.0226 59 -39.9923 60 -40.3311
61 -40.3602 62 -39.9116 63 -39.8713 64 -40.3598 65 -40.3367
66 -40.0816 67 -39.9662 68 -40.3420 69 -40.3586 70 -39.9490
71 -40.3592 72 -40.3291 73 -37.2382 74 -68.2334 75 -80.3563
76 -79.4670 77 -80.3469 78 -79.8540 79 -77.7016 80 -79.3970
E-fermi : -0.9404 XC(G=0): -5.5327 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.2780 2.00000
3 -24.1681 2.00000
4 -23.5177 2.00000
5 -23.0248 2.00000
6 -21.8457 2.00000
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23 -15.0063 2.00000
24 -12.4144 2.00000
25 -11.7267 2.00000
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32 -10.4628 2.00000
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34 -10.3498 2.00000
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131 -3.5140 2.00000
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133 -3.4637 2.00000
134 -3.3552 2.00000
135 -3.2369 2.00000
136 -3.2074 2.00000
137 -3.0580 2.00000
138 -2.6685 2.00000
139 -2.6631 2.00000
140 -2.5959 2.00000
141 -2.4903 2.00000
142 -2.4047 2.00000
143 -2.3856 2.00000
144 -2.3618 2.00000
145 -2.3481 2.00000
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148 -2.2734 2.00000
149 -2.2429 2.00000
150 -2.1495 2.00000
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152 -2.0187 2.00000
153 -2.0041 2.00000
154 -1.9349 2.00000
155 -1.9083 2.00000
156 -1.9005 2.00000
157 -1.8348 2.00000
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159 -1.6602 2.00000
160 -1.4989 2.00057
161 -1.1142 2.01125
162 -0.9884 1.39332
163 -0.9429 1.02155
164 -0.6563 -0.06200
165 0.2539 -0.00000
166 0.5792 -0.00000
167 0.5869 -0.00000
168 0.6486 -0.00000
169 0.6514 -0.00000
170 0.6526 -0.00000
171 0.8362 -0.00000
172 0.8622 -0.00000
173 0.9167 -0.00000
174 0.9250 -0.00000
175 1.0027 -0.00000
176 1.1307 -0.00000
177 1.1665 -0.00000
178 1.3101 -0.00000
179 1.5349 -0.00000
180 1.5547 -0.00000
181 1.6522 -0.00000
182 1.6671 -0.00000
183 2.0106 -0.00000
184 2.0209 -0.00000
185 2.0795 -0.00000
186 2.1640 -0.00000
187 2.2201 -0.00000
188 2.2424 -0.00000
189 2.3451 -0.00000
190 2.3803 -0.00000
191 2.4129 -0.00000
192 2.4281 -0.00000
193 2.4810 -0.00000
194 2.5220 -0.00000
195 2.5574 -0.00000
196 2.7464 -0.00000
197 2.7540 -0.00000
198 2.7961 -0.00000
199 2.9337 -0.00000
200 3.0404 -0.00000
201 3.1180 -0.00000
202 3.1286 -0.00000
203 3.1352 -0.00000
204 3.1607 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7844 2.00000
2 -24.2768 2.00000
3 -24.1682 2.00000
4 -23.5182 2.00000
5 -23.0232 2.00000
6 -21.8448 2.00000
7 -21.6092 2.00000
8 -21.6061 2.00000
9 -21.5756 2.00000
10 -21.5731 2.00000
11 -21.4643 2.00000
12 -21.4389 2.00000
13 -20.9170 2.00000
14 -20.9147 2.00000
15 -20.8781 2.00000
16 -20.8745 2.00000
17 -20.7012 2.00000
18 -20.6422 2.00000
19 -20.6290 2.00000
20 -20.5734 2.00000
21 -20.5367 2.00000
22 -20.1202 2.00000
23 -15.0053 2.00000
24 -11.8875 2.00000
25 -11.8777 2.00000
26 -11.2489 2.00000
27 -11.2367 2.00000
28 -11.0035 2.00000
29 -10.9970 2.00000
30 -10.8804 2.00000
31 -10.8684 2.00000
32 -10.7219 2.00000
33 -10.6916 2.00000
34 -10.5705 2.00000
35 -10.5458 2.00000
36 -10.3526 2.00000
37 -10.3506 2.00000
38 -10.3223 2.00000
39 -10.3121 2.00000
40 -9.7629 2.00000
41 -9.7341 2.00000
42 -9.6338 2.00000
43 -9.6117 2.00000
44 -9.5845 2.00000
45 -9.4522 2.00000
46 -9.4463 2.00000
47 -9.4390 2.00000
48 -9.3399 2.00000
49 -9.3042 2.00000
50 -8.7276 2.00000
51 -8.6977 2.00000
52 -8.5802 2.00000
53 -8.5127 2.00000
54 -8.4952 2.00000
55 -8.4193 2.00000
56 -8.2644 2.00000
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60 -7.5957 2.00000
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66 -6.9280 2.00000
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69 -6.7129 2.00000
70 -6.6666 2.00000
71 -6.5002 2.00000
72 -6.4454 2.00000
73 -6.3826 2.00000
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80 -5.8394 2.00000
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92 -5.2735 2.00000
93 -5.2110 2.00000
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95 -5.1257 2.00000
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100 -4.9362 2.00000
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125 -3.8458 2.00000
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128 -3.7609 2.00000
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136 -3.2918 2.00000
137 -3.2590 2.00000
138 -3.1601 2.00000
139 -3.1135 2.00000
140 -3.1008 2.00000
141 -3.0609 2.00000
142 -3.0386 2.00000
143 -2.9444 2.00000
144 -2.9304 2.00000
145 -2.6297 2.00000
146 -2.5762 2.00000
147 -2.3897 2.00000
148 -2.3860 2.00000
149 -2.2726 2.00000
150 -2.2632 2.00000
151 -2.2028 2.00000
152 -2.1966 2.00000
153 -2.0962 2.00000
154 -2.0874 2.00000
155 -1.9849 2.00000
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159 -1.8940 2.00000
160 -1.8540 2.00000
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162 -1.7136 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.1675 2.00000
4 -23.5174 2.00000
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160 -1.3113 2.02484
161 -1.2996 2.02918
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29967.06901-35747.44456 29591.93432 105.32727 33.17806 63.15795
Hartree 34363.08408-29369.94773 33506.34546 37.95093 45.94018 51.91713
E(xc) -1328.16911 -1329.68374 -1327.47133 0.31464 -0.15516 -0.08177
Local -68588.04986 60849.76481-67319.86645 -140.82314 -87.11407 -119.82106
n-local 890.92450 906.94117 908.10623 -0.82059 0.39579 3.16016
augment -22.58177 -20.42846 -24.10243 -0.42686 0.35043 0.75815
Kinetic 4566.72115 4545.68586 4503.37253 -2.69571 7.09592 -0.23189
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.4453332 -20.5559843 -17.1250250 -1.1734591 -0.3088364 -1.1413281
in kB -4.9097789 -15.6586689 -13.0451110 -0.8938909 -0.2352584 -0.8694149
external PRESSURE = -11.2045196 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.413E+02 0.110E+03 0.302E+02 0.466E+02 -.111E+03 -.348E+02 -.528E+01 0.901E+00 0.463E+01 -.246E-04 0.454E-03 0.314E-04
-.274E+02 -.125E+03 0.270E+02 0.320E+02 0.131E+03 -.278E+02 -.469E+01 -.643E+01 0.701E+00 0.395E-04 -.115E-02 -.214E-03
0.377E+02 -.829E+02 0.303E+02 -.429E+02 0.839E+02 -.347E+02 0.518E+01 -.934E+00 0.438E+01 0.199E-04 -.101E-02 -.212E-04
-.413E+02 0.111E+03 -.310E+02 0.466E+02 -.111E+03 0.357E+02 -.528E+01 0.853E+00 -.468E+01 -.365E-04 0.451E-03 -.566E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.876E+00 0.470E+01 -.359E-04 0.310E-03 0.160E-04
0.338E+02 -.858E+02 -.323E+02 -.387E+02 0.869E+02 0.368E+02 0.496E+01 -.107E+01 -.442E+01 -.246E-04 -.994E-03 0.591E-05
-.416E+02 0.111E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.859E+00 -.470E+01 -.406E-04 0.309E-03 -.122E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.351E+02 -.527E+01 0.854E+00 0.465E+01 -.177E-04 0.454E-03 0.223E-04
0.416E+01 -.592E+02 -.614E+01 -.422E+01 0.539E+02 0.610E+01 -.871E-02 0.608E+01 0.887E-01 -.114E-03 0.209E-02 0.131E-03
0.476E+02 -.576E+03 -.865E+02 -.542E+02 0.589E+03 0.871E+02 0.654E+01 -.127E+02 -.632E+00 -.977E-03 -.938E-03 -.483E-03
-.215E+03 -.809E+03 -.547E+02 0.259E+03 0.824E+03 0.452E+02 -.440E+02 -.149E+02 0.943E+01 0.692E-02 -.453E-02 0.317E-02
0.119E+03 -.830E+03 0.347E+03 -.134E+03 0.845E+03 -.386E+03 0.148E+02 -.141E+02 0.392E+02 -.347E-02 -.423E-02 -.523E-02
0.375E+02 -.801E+03 -.324E+03 -.471E+02 0.816E+03 0.368E+03 0.956E+01 -.147E+02 -.442E+02 0.274E-02 -.476E-02 0.810E-02
0.201E+03 -.739E+03 -.265E+02 -.228E+03 0.747E+03 0.360E+02 0.269E+02 -.837E+01 -.955E+01 -.760E-02 -.664E-02 -.337E-02
0.140E+02 -.820E+03 -.271E+02 -.143E+02 0.864E+03 0.278E+02 0.264E+00 -.446E+02 -.701E+00 -.311E-03 0.802E-02 0.497E-03
-.247E+03 -.760E+03 0.239E+03 0.279E+03 0.769E+03 -.251E+03 -.319E+02 -.951E+01 0.118E+02 0.416E-02 -.607E-02 -.118E-01
-----------------------------------------------------------------------------------------------
-.652E+02 0.658E+02 0.361E+02 -.568E-13 -.682E-12 0.284E-13 0.653E+02 -.657E+02 -.360E+02 0.618E-03 -.978E-01 -.923E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50869 7.79249 0.68039 0.004453 0.001985 -0.004470
6.51325 9.75502 4.81649 -0.004274 0.003465 0.004780
0.76082 7.78674 2.08841 0.008302 -0.000326 0.009436
0.76214 9.71154 3.44448 0.012501 0.006203 0.016358
6.58041 13.72792 4.75173 0.049404 0.024834 0.055020
0.80472 13.63081 3.32386 -0.009572 -0.013542 -0.052318
6.51017 11.61704 0.71675 0.016427 0.006557 -0.008609
6.47984 5.81920 4.79217 0.000981 0.001578 0.006467
0.76739 11.61945 2.09788 0.000836 0.005665 0.019875
0.73107 5.80043 3.40011 0.003695 -0.001217 -0.001233
2.68486 16.76474 5.60288 0.216343 -0.044729 -0.041747
6.51164 7.80090 6.12286 0.002454 -0.001395 -0.003433
6.51166 9.73214 10.17498 0.013352 0.004558 -0.008689
0.76353 7.83085 7.52417 0.007019 0.011355 0.005105
0.76918 9.82036 8.80789 -0.000516 0.008481 -0.024685
6.52268 13.60736 10.30453 -0.006286 0.001955 0.023003
0.78065 13.74621 8.91340 0.019650 0.063406 -0.017874
6.52052 11.75452 6.08157 -0.000359 0.015968 -0.008956
6.47995 5.80074 10.21529 0.003136 -0.000425 0.004228
0.77053 11.81674 7.49367 0.006647 -0.002495 -0.000006
0.73392 5.82907 8.83160 0.004202 0.011528 -0.010689
2.67621 7.79359 0.68057 0.000520 -0.010249 -0.006818
2.67821 9.77148 4.81523 0.004552 -0.011640 0.012313
4.59232 7.79647 2.08752 -0.004475 0.005676 0.015282
4.59791 9.71958 3.45033 -0.007230 0.016660 0.008293
2.72834 13.72719 4.70398 -0.003102 0.020837 0.051834
4.65960 13.67531 3.35125 0.053632 -0.022515 -0.032517
2.70008 11.61462 0.73750 0.005342 -0.010370 -0.001887
2.64679 5.81617 4.79016 -0.000199 0.021432 0.008229
4.61637 11.64693 2.12933 0.028758 -0.002697 -0.016071
4.56377 5.81026 3.40154 -0.000681 -0.004330 -0.001459
2.67465 7.80514 6.11722 0.001279 0.014699 -0.015600
2.68531 9.73698 10.18266 -0.008702 -0.015210 -0.003034
4.59166 7.81246 7.51637 -0.004943 0.002765 0.002286
4.59638 9.78859 8.80497 0.001653 0.015146 -0.015001
2.69530 13.59586 10.32542 0.019551 -0.019167 0.035806
4.59638 13.69426 8.89930 -0.006202 -0.010181 0.006835
2.68770 11.78115 6.07863 -0.006452 -0.050362 0.012302
2.64980 5.80058 10.21662 0.000651 -0.000434 0.005344
4.60222 11.77090 7.49295 -0.002281 0.006006 0.010534
4.56413 5.81895 8.82881 -0.000224 0.000386 -0.007172
4.52620 16.75627 8.09834 -0.020709 0.044743 0.003135
2.76371 15.06782 5.60816 -0.084226 0.207648 0.077395
0.86124 14.92814 2.26568 -0.004896 0.021337 -0.020273
2.56442 4.51285 5.85844 0.003723 0.018689 0.004030
0.64603 4.49059 2.34030 0.004061 0.000100 -0.002770
2.79028 14.91683 0.50744 -0.011676 0.003323 0.026437
0.91838 15.29017 8.43992 0.029623 -0.101233 0.071645
2.56332 4.49613 0.44512 0.002831 -0.002456 0.003765
0.64859 4.54755 7.73810 0.003997 0.003638 -0.001799
6.65830 14.98531 5.80790 -0.000532 -0.129228 0.014909
4.71707 14.96896 2.29069 0.018398 0.006743 -0.043565
6.39395 4.51789 5.86212 0.003349 -0.002289 0.001749
4.48057 4.50233 2.33941 0.002735 -0.004206 -0.003609
6.59936 14.93630 0.48057 -0.017508 0.016163 0.025930
4.57519 15.10078 8.07978 -0.080516 0.085684 -0.015193
6.39542 4.49606 0.44333 0.002790 -0.004057 0.002970
4.47921 4.53152 7.74257 0.005304 -0.004136 -0.003186
0.09256 15.04135 1.62046 -0.005520 -0.007795 -0.000701
7.15386 4.43602 6.51504 -0.001912 -0.002995 -0.003505
1.40460 4.40067 1.68845 -0.001152 -0.001791 0.002295
2.01968 15.04529 1.15178 -0.002448 0.012049 0.003506
0.70113 15.81616 7.63733 0.115473 0.048707 -0.146107
7.15392 4.40444 1.09515 -0.001201 -0.003014 -0.003111
1.41138 4.45179 7.09022 -0.002042 0.002194 0.003152
7.25002 15.76267 5.69443 0.000628 0.113303 -0.060527
3.94045 15.06846 1.65138 0.005527 0.019637 -0.002295
3.32374 4.42459 6.51078 -0.000973 0.005676 -0.004882
5.23908 4.41131 1.68761 -0.001384 -0.003832 0.000607
5.84001 15.05744 1.14058 -0.000224 0.006674 -0.000007
3.32202 4.40743 1.09704 -0.000916 -0.002987 -0.002141
5.24035 4.44259 7.09178 0.000061 -0.003782 0.002517
3.34593 19.04088 7.12373 -0.065984 0.777575 0.042432
3.36157 17.43506 7.07168 -0.112133 0.009514 0.008414
6.02501 17.21011 7.78697 -0.068005 0.066322 -0.036671
2.10844 17.23741 4.15736 -0.133004 0.032193 0.121590
4.22117 17.19564 9.60278 -0.000125 -0.057576 0.082080
1.08174 16.81694 6.24331 -0.046585 -0.164597 0.011420
3.34161 20.04379 7.14015 0.011321 -0.702865 -0.001192
4.26987 17.11026 5.06339 0.034008 -0.352937 -0.189508
-----------------------------------------------------------------------------------
total drift: 0.044764 -0.012370 0.094508
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7596882296 eV
energy without entropy= -445.6832583963 energy(sigma->0) = -445.73421162
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.929 0.061 1.714
3 0.724 0.926 0.057 1.707
4 0.723 0.934 0.062 1.720
5 0.705 0.918 0.168 1.792
6 0.713 0.920 0.154 1.786
7 0.727 0.940 0.059 1.726
8 0.707 0.914 0.148 1.769
9 0.727 0.938 0.059 1.724
10 0.706 0.916 0.149 1.771
11 0.592 0.886 0.459 1.937
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.921 0.056 1.703
15 0.724 0.917 0.059 1.700
16 0.717 0.912 0.153 1.782
17 0.707 0.910 0.180 1.798
18 0.727 0.919 0.055 1.701
19 0.706 0.917 0.149 1.772
20 0.726 0.911 0.054 1.691
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.924 0.061 1.708
24 0.724 0.924 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.704 0.926 0.185 1.815
27 0.714 0.915 0.153 1.782
28 0.727 0.941 0.059 1.727
29 0.706 0.914 0.148 1.768
30 0.727 0.934 0.059 1.720
31 0.706 0.916 0.149 1.771
32 0.725 0.924 0.057 1.706
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.707
36 0.716 0.915 0.154 1.785
37 0.706 0.910 0.175 1.792
38 0.727 0.916 0.055 1.698
39 0.706 0.917 0.149 1.772
40 0.725 0.916 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.629 0.951 0.481 2.061
43 1.239 2.959 0.005 4.204
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.194
48 1.240 2.958 0.008 4.206
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.244 2.945 0.010 4.198
52 1.247 2.937 0.009 4.194
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.936 0.009 4.193
56 1.237 2.969 0.005 4.211
57 1.247 2.932 0.009 4.188
58 1.247 2.933 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 0.136 0.006 0.000 0.142
63 0.140 0.006 0.000 0.146
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.143 0.006 0.000 0.149
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.126 0.006 0.000 0.133
74 1.016 2.052 0.006 3.075
75 1.474 3.749 0.006 5.229
76 1.473 3.750 0.005 5.228
77 1.474 3.749 0.006 5.229
78 1.471 3.745 0.003 5.219
79 1.472 3.732 0.006 5.210
80 1.480 3.711 0.004 5.195
--------------------------------------------------
tot 61.80 110.33 5.03 177.17
total amount of memory used by VASP MPI-rank0 810205. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9190. 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): 776.682
User time (sec): 774.951
System time (sec): 1.732
Elapsed time (sec): 776.763
Maximum memory used (kb): 1577628.
Average memory used (kb): N/A
Minor page faults: 179762
Major page faults: 0
Voluntary context switches: 8322