iterations/neb0_image09_iter58_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 21:10:33
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.850 0.308 0.063- 13 2.36 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 0.100 0.308 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 23 2.36 3 2.36
5 0.861 0.543 0.439- 51 1.63 6 2.37 18 2.38 27 2.38
6 0.104 0.538 0.305- 44 1.68 9 2.34 5 2.37 26 2.37
7 0.849 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.34 28 2.36 7 2.36
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.353 0.659 0.517- 76 1.62 80 1.69 43 1.71 74 1.73 78 1.79
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 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.812- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.103 0.543 0.821- 48 1.62 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.561- 2 2.37 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.37 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 0.350 0.386 0.444- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.600 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 2.35 24 2.36
26 0.354 0.541 0.435- 43 1.62 6 2.37 38 2.38 27 2.38
27 0.609 0.541 0.310- 52 1.67 26 2.38 30 2.38 5 2.38
28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.461 0.198- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.354 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.600 0.542 0.819- 56 1.63 40 2.38 36 2.39 16 2.40
38 0.351 0.464 0.560- 23 2.36 26 2.38 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39
42 0.587 0.663 0.746- 75 1.60 77 1.60 56 1.67 74 1.69
43 0.339 0.592 0.525- 26 1.62 11 1.71
44 0.113 0.590 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.110 0.605 0.779- 63 1.00 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 0.875 0.591 0.539- 66 0.99 5 1.63
52 0.617 0.591 0.210- 67 1.01 27 1.67
53 0.835 0.178 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.02 16 1.67
56 0.593 0.597 0.745- 37 1.63 42 1.67
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 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.184 0.174 0.156- 46 1.00
62 0.264 0.594 0.107- 47 1.01
63 0.113 0.626 0.701- 48 1.00
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.949 0.623 0.530- 51 0.99
67 0.515 0.596 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.762 0.595 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.435 0.754 0.656- 79 0.97
74 0.441 0.689 0.647- 42 1.69 11 1.73
75 0.783 0.681 0.718- 42 1.60
76 0.266 0.684 0.393- 11 1.62
77 0.547 0.679 0.886- 42 1.60
78 0.141 0.661 0.585- 11 1.79
79 0.437 0.792 0.659- 73 0.97
80 0.553 0.660 0.452- 11 1.69
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)
0.849674150 0.307879560 0.062625300
0.850215540 0.385211860 0.444465360
0.099598370 0.307600450 0.192708750
0.099977170 0.383577000 0.318071240
0.861067130 0.542512920 0.439417820
0.104494670 0.537952920 0.304895300
0.849203890 0.458858870 0.065901520
0.845902640 0.229925910 0.442302790
0.099967130 0.458732250 0.193101630
0.095665190 0.229153940 0.313671400
0.353204570 0.659178080 0.516942580
0.850092520 0.308142550 0.565186070
0.849976160 0.384454230 0.938530460
0.100050850 0.309575890 0.694545640
0.100798450 0.388290470 0.812482460
0.851983380 0.537708490 0.951228630
0.103294950 0.543394540 0.820881840
0.851184330 0.464284510 0.560758550
0.846019890 0.229239580 0.942603510
0.101405770 0.466977220 0.690678210
0.096274840 0.230445690 0.814931890
0.349498080 0.307896680 0.062680680
0.349996260 0.385531110 0.444402510
0.599554360 0.308045220 0.192619500
0.600238030 0.383971750 0.318478460
0.353814910 0.541234810 0.434729940
0.609232620 0.541221570 0.310349650
0.353243280 0.458733950 0.068449810
0.345573790 0.229827300 0.442141020
0.603076490 0.460531800 0.197815390
0.595792440 0.229591230 0.313879910
0.349178840 0.308243080 0.564426350
0.350656590 0.384671710 0.939597730
0.599253980 0.308701840 0.693558120
0.599897810 0.386830330 0.812300800
0.353605270 0.537001320 0.953550150
0.600481980 0.541599480 0.819138000
0.351349220 0.464389700 0.560419540
0.346227160 0.229234410 0.942762170
0.600897060 0.465121040 0.691021460
0.595993820 0.229953950 0.814592320
0.587352820 0.663062030 0.746102740
0.339190180 0.592020070 0.524994410
0.112854010 0.589567260 0.208304210
0.334895840 0.178285440 0.540445080
0.084613170 0.177424490 0.215924700
0.364045270 0.589246270 0.047029090
0.110469050 0.604621790 0.779426700
0.334866520 0.177729010 0.041084090
0.084961020 0.179900460 0.713917660
0.875475310 0.590677840 0.539155170
0.617221430 0.591258710 0.209556800
0.834653350 0.178453600 0.540782570
0.585007690 0.177957280 0.215835280
0.861187270 0.590052090 0.044592700
0.592976430 0.597264860 0.744664650
0.834876330 0.177720020 0.040895220
0.584861390 0.179127500 0.714356020
0.012280480 0.594221870 0.149048150
0.933792250 0.175253340 0.601024920
0.183607800 0.173851600 0.155808320
0.263558850 0.594208380 0.106751160
0.112944150 0.625645810 0.701318460
0.933895340 0.174026280 0.100959360
0.184513380 0.176007800 0.654213450
0.948508930 0.622657680 0.529711080
0.514587890 0.595659220 0.152012500
0.433997640 0.174757270 0.600558890
0.684011930 0.174355440 0.155719650
0.761870290 0.594760910 0.105805930
0.433863330 0.174182900 0.101214850
0.684166660 0.175527110 0.654337720
0.435110260 0.753896580 0.655605000
0.440984170 0.688960240 0.646755890
0.782918230 0.681266580 0.718284170
0.266379260 0.683524830 0.393320250
0.547409460 0.678772900 0.886455010
0.140714850 0.661175560 0.584795310
0.437040850 0.792014800 0.659008270
0.552766050 0.659909220 0.451631510
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)
0.84967415 0.30787956 0.06262530
0.85021554 0.38521186 0.44446536
0.09959837 0.30760045 0.19270875
0.09997717 0.38357700 0.31807124
0.86106713 0.54251292 0.43941782
0.10449467 0.53795292 0.30489530
0.84920389 0.45885887 0.06590152
0.84590264 0.22992591 0.44230279
0.09996713 0.45873225 0.19310163
0.09566519 0.22915394 0.31367140
0.35320457 0.65917808 0.51694258
0.85009252 0.30814255 0.56518607
0.84997616 0.38445423 0.93853046
0.10005085 0.30957589 0.69454564
0.10079845 0.38829047 0.81248246
0.85198338 0.53770849 0.95122863
0.10329495 0.54339454 0.82088184
0.85118433 0.46428451 0.56075855
0.84601989 0.22923958 0.94260351
0.10140577 0.46697722 0.69067821
0.09627484 0.23044569 0.81493189
0.34949808 0.30789668 0.06268068
0.34999626 0.38553111 0.44440251
0.59955436 0.30804522 0.19261950
0.60023803 0.38397175 0.31847846
0.35381491 0.54123481 0.43472994
0.60923262 0.54122157 0.31034965
0.35324328 0.45873395 0.06844981
0.34557379 0.22982730 0.44214102
0.60307649 0.46053180 0.19781539
0.59579244 0.22959123 0.31387991
0.34917884 0.30824308 0.56442635
0.35065659 0.38467171 0.93959773
0.59925398 0.30870184 0.69355812
0.59989781 0.38683033 0.81230080
0.35360527 0.53700132 0.95355015
0.60048198 0.54159948 0.81913800
0.35134922 0.46438970 0.56041954
0.34622716 0.22923441 0.94276217
0.60089706 0.46512104 0.69102146
0.59599382 0.22995395 0.81459232
0.58735282 0.66306203 0.74610274
0.33919018 0.59202007 0.52499441
0.11285401 0.58956726 0.20830421
0.33489584 0.17828544 0.54044508
0.08461317 0.17742449 0.21592470
0.36404527 0.58924627 0.04702909
0.11046905 0.60462179 0.77942670
0.33486652 0.17772901 0.04108409
0.08496102 0.17990046 0.71391766
0.87547531 0.59067784 0.53915517
0.61722143 0.59125871 0.20955680
0.83465335 0.17845360 0.54078257
0.58500769 0.17795728 0.21583528
0.86118727 0.59005209 0.04459270
0.59297643 0.59726486 0.74466465
0.83487633 0.17772002 0.04089522
0.58486139 0.17912750 0.71435602
0.01228048 0.59422187 0.14904815
0.93379225 0.17525334 0.60102492
0.18360780 0.17385160 0.15580832
0.26355885 0.59420838 0.10675116
0.11294415 0.62564581 0.70131846
0.93389534 0.17402628 0.10095936
0.18451338 0.17600780 0.65421345
0.94850893 0.62265768 0.52971108
0.51458789 0.59565922 0.15201250
0.43399764 0.17475727 0.60055889
0.68401193 0.17435544 0.15571965
0.76187029 0.59476091 0.10580593
0.43386333 0.17418290 0.10121485
0.68416666 0.17552711 0.65433772
0.43511026 0.75389658 0.65560500
0.44098417 0.68896024 0.64675589
0.78291823 0.68126658 0.71828417
0.26637926 0.68352483 0.39332025
0.54740946 0.67877290 0.88645501
0.14071485 0.66117556 0.58479531
0.43704085 0.79201480 0.65900827
0.55276605 0.65990922 0.45163151
position of ions in cartesian coordinates (Angst):
6.51113798 7.79741931 0.67868666
6.51528670 9.75595261 4.81678667
0.76323227 7.79035052 2.08843483
0.76613505 9.71454782 3.44702073
6.59844352 13.73979071 4.76208516
0.80075311 13.62430324 3.30422964
6.50753433 11.62115151 0.71419191
6.48223652 5.82314958 4.79335033
0.76605811 11.61794471 2.09269257
0.73309192 5.80359852 3.39933852
2.70664194 16.69447589 5.60224114
6.51434399 7.80407985 6.12506839
6.51345231 9.73676472 10.17109861
0.76669967 7.84038091 7.52697168
0.77242860 9.83392210 8.80508366
6.52883384 13.61811276 10.30871198
0.79155953 13.76211880 8.89610993
6.52271064 11.75856236 6.07708620
6.48313502 5.80576745 10.21523931
0.77708256 11.82675847 7.48505934
0.73776373 5.83631363 8.83162877
2.67823874 7.79785290 0.67928683
2.68205634 9.76403800 4.81610555
4.59444502 7.80161485 2.08746760
4.59968405 9.72454533 3.45143388
2.71131904 13.70742105 4.71128139
4.66861049 13.70708573 3.36333985
2.70693858 11.61798776 0.74180839
2.64816651 5.82065217 4.79159719
4.62143545 11.66352047 2.14377681
4.56561705 5.81467341 3.40159819
2.67579237 7.80662589 6.11683511
2.68711651 9.74227266 10.18266490
4.59214317 7.81824454 7.51626967
4.59707691 9.79694230 8.80311497
2.70971254 13.60020283 10.33387090
4.60155346 13.71665675 8.87721148
2.69242421 11.76122642 6.07341226
2.65317335 5.80563651 10.21695875
4.60473426 11.77974848 7.48877923
4.56716024 5.82385973 8.82794877
4.50094339 16.79284158 8.08570938
2.59924827 14.99361870 5.68950092
0.86481156 14.93149834 2.25744688
2.56634031 4.51529271 5.85694385
0.64839918 4.49348812 2.34003211
2.78971531 14.92336888 0.50966648
0.84653538 15.31277238 8.44684980
2.56611563 4.50120045 0.44523897
0.65106479 4.55619503 7.73691130
6.70885485 14.95962511 5.84296476
4.72982954 14.97433634 2.27102153
6.39603209 4.51955156 5.86060131
4.48297243 4.50698166 2.33906305
6.59936417 14.94377724 0.48326268
4.54403768 15.12644930 8.07012442
6.39774080 4.50097277 0.44319213
4.48185132 4.53661889 7.74166192
0.09410655 15.04938192 1.61527355
7.15574339 4.43850114 6.51346332
1.40700493 4.40300039 1.68853527
2.01967782 15.04904027 1.15689008
0.86550232 15.84523091 7.60037049
7.15653338 4.40742437 1.09412283
1.41394448 4.45760874 7.08988125
7.26851878 15.76955294 5.74061670
3.94333846 15.08578454 1.64739899
3.32576732 4.42593757 6.50841284
5.24165182 4.41576074 1.68757433
5.83828822 15.06303376 1.14664637
3.32473808 4.41139096 1.09689165
5.24283753 4.44543469 7.09122800
3.33429343 19.09333556 7.10496184
3.37930579 17.44874483 7.00906174
5.99958069 17.25389366 7.78423230
2.04129091 17.31108655 4.26251381
4.19485343 17.19073822 9.60674342
1.07831197 16.74506447 6.33757882
3.34908774 20.05872523 7.14184396
4.23590152 16.71299289 4.89444810
--------------------------------------------------------------------------------------------------------
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 810212. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9197. 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 2351
Maximum index for augmentation-charges 4218 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2096841E+04 (-0.1161126E+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 = 24088.07462221
-Hartree energ DENC = -38262.30401295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.24372554
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00550750
eigenvalues EBANDS = -539.26640489
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.84079030 eV
energy without entropy = 2096.83528280 energy(sigma->0) = 2096.83895447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2238445E+04 (-0.2147451E+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 = 24088.07462221
-Hartree energ DENC = -38262.30401295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.24372554
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01442015
eigenvalues EBANDS = -2777.72011092
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.60400308 eV
energy without entropy = -141.61842322 energy(sigma->0) = -141.60880979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.3247333E+03 (-0.3214005E+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 = 24088.07462221
-Hartree energ DENC = -38262.30401295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.24372554
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01552041
eigenvalues EBANDS = -3102.42351275
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.33734546 eV
energy without entropy = -466.32182506 energy(sigma->0) = -466.33217199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1285566E+02 (-0.1280458E+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 = 24088.07462221
-Hartree energ DENC = -38262.30401295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.24372554
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01653500
eigenvalues EBANDS = -3115.27815420
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.19300150 eV
energy without entropy = -479.17646650 energy(sigma->0) = -479.18748984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4736193E+00 (-0.4733745E+00)
number of electron 325.9999797 magnetization
augmentation part 12.2070646 magnetization
Broyden mixing:
rms(total) = 0.42697E+01 rms(broyden)= 0.42664E+01
rms(prec ) = 0.44532E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24088.07462221
-Hartree energ DENC = -38262.30401295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.24372554
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01655892
eigenvalues EBANDS = -3115.75174961
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.66662083 eV
energy without entropy = -479.65006191 energy(sigma->0) = -479.66110119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3251249E+02 (-0.1423279E+02)
number of electron 325.9999825 magnetization
augmentation part 9.4577618 magnetization
Broyden mixing:
rms(total) = 0.27149E+01 rms(broyden)= 0.27130E+01
rms(prec ) = 0.27759E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9074
0.9074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24088.07462221
-Hartree energ DENC = -38667.76407208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.47752532
PAW double counting = 19895.69849007 -19226.71688140
entropy T*S EENTRO = 0.00953507
eigenvalues EBANDS = -2697.81522901
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.15413561 eV
energy without entropy = -447.16367068 energy(sigma->0) = -447.15731397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1924439E+01 (-0.7508509E+01)
number of electron 325.9999834 magnetization
augmentation part 9.1042935 magnetization
Broyden mixing:
rms(total) = 0.13670E+01 rms(broyden)= 0.13652E+01
rms(prec ) = 0.14339E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9930
1.1926 0.7934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24088.07462221
-Hartree energ DENC = -38723.91474437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.52045081
PAW double counting = 26877.07845499 -26208.15373198
entropy T*S EENTRO = -0.01548337
eigenvalues EBANDS = -2647.55001732
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.07857481 eV
energy without entropy = -449.06309144 energy(sigma->0) = -449.07341368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) : 0.2802334E+01 (-0.8157185E+00)
number of electron 325.9999829 magnetization
augmentation part 9.0855140 magnetization
Broyden mixing:
rms(total) = 0.86764E+00 rms(broyden)= 0.86593E+00
rms(prec ) = 0.92154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0486
1.4479 1.1624 0.5355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24088.07462221
-Hartree energ DENC = -38731.56419548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.04447921
PAW double counting = 30797.95560159 -30128.60339150
entropy T*S EENTRO = -0.02226080
eigenvalues EBANDS = -2640.04296998
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.27624053 eV
energy without entropy = -446.25397974 energy(sigma->0) = -446.26882027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.5720585E+00 (-0.1529863E+01)
number of electron 325.9999829 magnetization
augmentation part 9.4106242 magnetization
Broyden mixing:
rms(total) = 0.48753E+00 rms(broyden)= 0.48466E+00
rms(prec ) = 0.56527E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1444
2.1922 0.9663 0.9663 0.4528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24088.07462221
-Hartree energ DENC = -38750.98117273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.71331078
PAW double counting = 33119.17540838 -32449.69307683
entropy T*S EENTRO = -0.00705669
eigenvalues EBANDS = -2623.01220835
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.84829902 eV
energy without entropy = -446.84124232 energy(sigma->0) = -446.84594679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.8408698E+00 (-0.6521666E-01)
number of electron 325.9999829 magnetization
augmentation part 9.2057415 magnetization
Broyden mixing:
rms(total) = 0.32113E+00 rms(broyden)= 0.31890E+00
rms(prec ) = 0.35388E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1393
2.2641 1.0760 1.0760 0.8725 0.4080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24088.07462221
-Hartree energ DENC = -38777.87965104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51563797
PAW double counting = 34939.31262075 -34270.07791689
entropy T*S EENTRO = -0.05288863
eigenvalues EBANDS = -2597.78172778
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.00742920 eV
energy without entropy = -445.95454058 energy(sigma->0) = -445.98979966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1286610E+00 (-0.2436322E+00)
number of electron 325.9999831 magnetization
augmentation part 9.3218719 magnetization
Broyden mixing:
rms(total) = 0.41391E+00 rms(broyden)= 0.41157E+00
rms(prec ) = 0.48328E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1011
2.3008 1.5107 0.9498 0.9498 0.5466 0.3489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24088.07462221
-Hartree energ DENC = -38783.38625954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96140043
PAW double counting = 34993.57533761 -34324.29320233
entropy T*S EENTRO = 0.01477332
eigenvalues EBANDS = -2592.96463606
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.13609016 eV
energy without entropy = -446.15086348 energy(sigma->0) = -446.14101460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1201698E+00 (-0.1984363E+00)
number of electron 325.9999830 magnetization
augmentation part 9.1353211 magnetization
Broyden mixing:
rms(total) = 0.30444E+00 rms(broyden)= 0.30116E+00
rms(prec ) = 0.34296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2092
2.3686 2.3686 0.9778 0.9778 0.9531 0.5058 0.3125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24088.07462221
-Hartree energ DENC = -38781.87860885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14138797
PAW double counting = 34985.85166343 -34316.52720268
entropy T*S EENTRO = -0.05132990
eigenvalues EBANDS = -2594.50832681
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01592040 eV
energy without entropy = -445.96459051 energy(sigma->0) = -445.99881044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.3621470E-01 (-0.1540016E+00)
number of electron 325.9999830 magnetization
augmentation part 9.3208972 magnetization
Broyden mixing:
rms(total) = 0.34776E+00 rms(broyden)= 0.34564E+00
rms(prec ) = 0.40260E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1432
2.4296 2.4296 0.9644 0.9644 0.9047 0.6827 0.4750 0.2950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24088.07462221
-Hartree energ DENC = -38779.24028433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87327127
PAW double counting = 34663.34838425 -33993.86074408
entropy T*S EENTRO = -0.01984253
eigenvalues EBANDS = -2597.10941609
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.05213511 eV
energy without entropy = -446.03229257 energy(sigma->0) = -446.04552093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.8475276E-01 (-0.4399346E-01)
number of electron 325.9999830 magnetization
augmentation part 9.2283721 magnetization
Broyden mixing:
rms(total) = 0.46041E-01 rms(broyden)= 0.40672E-01
rms(prec ) = 0.46643E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1392
2.4689 2.4689 1.1840 0.9417 0.9417 0.7433 0.7433 0.4683 0.2926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24088.07462221
-Hartree energ DENC = -38778.31251137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97664573
PAW double counting = 34659.82507235 -33990.33478656
entropy T*S EENTRO = -0.07695939
eigenvalues EBANDS = -2598.00133952
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96738234 eV
energy without entropy = -445.89042295 energy(sigma->0) = -445.94172921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.8464401E-02 (-0.1674839E-02)
number of electron 325.9999830 magnetization
augmentation part 9.2256078 magnetization
Broyden mixing:
rms(total) = 0.43662E-01 rms(broyden)= 0.43426E-01
rms(prec ) = 0.49712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1323
2.5742 2.5742 1.2487 0.9401 0.9401 0.7613 0.7613 0.7567 0.4731 0.2931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24088.07462221
-Hartree energ DENC = -38778.74052354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03342942
PAW double counting = 34659.53438833 -33990.04152635
entropy T*S EENTRO = -0.07957132
eigenvalues EBANDS = -2597.63853970
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97584674 eV
energy without entropy = -445.89627542 energy(sigma->0) = -445.94932297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3607421E-03 (-0.5248287E-03)
number of electron 325.9999830 magnetization
augmentation part 9.2354969 magnetization
Broyden mixing:
rms(total) = 0.10566E-01 rms(broyden)= 0.10281E-01
rms(prec ) = 0.14360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1433
2.9396 2.3330 1.6997 0.9800 0.9800 0.8563 0.7084 0.7084 0.6124 0.4656
0.2928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24088.07462221
-Hartree energ DENC = -38778.74192265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05560197
PAW double counting = 34625.89597366 -33956.39508599
entropy T*S EENTRO = -0.07870686
eigenvalues EBANDS = -2597.66856403
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97620748 eV
energy without entropy = -445.89750063 energy(sigma->0) = -445.94997187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2053823E-02 (-0.1608224E-03)
number of electron 325.9999830 magnetization
augmentation part 9.2296892 magnetization
Broyden mixing:
rms(total) = 0.10968E-01 rms(broyden)= 0.10941E-01
rms(prec ) = 0.13814E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1775
3.0845 2.2618 2.2618 0.8903 0.8903 0.9619 0.9619 0.7457 0.7457 0.2929
0.4691 0.5635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24088.07462221
-Hartree energ DENC = -38778.77007480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09027856
PAW double counting = 34615.17585440 -33945.67936664
entropy T*S EENTRO = -0.07943295
eigenvalues EBANDS = -2597.67201630
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97826131 eV
energy without entropy = -445.89882836 energy(sigma->0) = -445.95178366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.3439716E-02 (-0.7906882E-03)
number of electron 325.9999830 magnetization
augmentation part 9.2426844 magnetization
Broyden mixing:
rms(total) = 0.43635E-01 rms(broyden)= 0.43470E-01
rms(prec ) = 0.50886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2270
3.4614 2.2951 2.2951 1.2863 0.9519 0.9519 0.9251 0.9251 0.7432 0.7432
0.2930 0.4714 0.6081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24088.07462221
-Hartree energ DENC = -38778.52527647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08507651
PAW double counting = 34603.02885554 -33933.53705074
entropy T*S EENTRO = -0.07820419
eigenvalues EBANDS = -2597.91159811
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98170102 eV
energy without entropy = -445.90349684 energy(sigma->0) = -445.95563296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.2314155E-02 (-0.1685701E-02)
number of electron 325.9999830 magnetization
augmentation part 9.2209016 magnetization
Broyden mixing:
rms(total) = 0.44797E-01 rms(broyden)= 0.44403E-01
rms(prec ) = 0.51255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2415
3.1132 2.5998 2.5998 1.7283 0.9189 0.9189 0.9802 0.9802 0.7816 0.7816
0.2930 0.4751 0.6049 0.6049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24088.07462221
-Hartree energ DENC = -38777.78239095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08087287
PAW double counting = 34599.17271297 -33929.67942075
entropy T*S EENTRO = -0.07860239
eigenvalues EBANDS = -2598.65368335
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98401518 eV
energy without entropy = -445.90541279 energy(sigma->0) = -445.95781438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.4645208E-03 (-0.1509061E-03)
number of electron 325.9999830 magnetization
augmentation part 9.2322826 magnetization
Broyden mixing:
rms(total) = 0.72453E-02 rms(broyden)= 0.70246E-02
rms(prec ) = 0.80076E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2799
3.7323 2.8205 2.1922 2.1922 0.9788 0.9788 0.9958 0.9958 0.7858 0.7858
0.7085 0.7085 0.2930 0.5571 0.4740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24088.07462221
-Hartree energ DENC = -38777.56401955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06821121
PAW double counting = 34602.48128074 -33932.98552245
entropy T*S EENTRO = -0.07884192
eigenvalues EBANDS = -2598.86208415
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98447970 eV
energy without entropy = -445.90563778 energy(sigma->0) = -445.95819906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1132438E-02 (-0.4969533E-04)
number of electron 325.9999830 magnetization
augmentation part 9.2333634 magnetization
Broyden mixing:
rms(total) = 0.29478E-02 rms(broyden)= 0.28920E-02
rms(prec ) = 0.33532E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3248
4.9309 2.7488 2.3829 1.7449 1.1135 1.1135 1.0284 1.0284 0.8075 0.8075
0.2930 0.7282 0.7282 0.7221 0.4745 0.5444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24088.07462221
-Hartree energ DENC = -38777.49194374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07452260
PAW double counting = 34601.99617010 -33932.50040819
entropy T*S EENTRO = -0.07904429
eigenvalues EBANDS = -2598.94140503
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98561214 eV
energy without entropy = -445.90656784 energy(sigma->0) = -445.95926404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.5283933E-03 (-0.2609236E-04)
number of electron 325.9999830 magnetization
augmentation part 9.2336673 magnetization
Broyden mixing:
rms(total) = 0.72747E-02 rms(broyden)= 0.72376E-02
rms(prec ) = 0.82349E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3263
5.1527 2.9681 2.4100 1.7565 1.1718 1.1718 0.8928 0.8928 0.8982 0.8982
0.2930 0.7921 0.7921 0.7160 0.7160 0.4746 0.5507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24088.07462221
-Hartree energ DENC = -38777.51730005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08080339
PAW double counting = 34605.10620713 -33935.61292366
entropy T*S EENTRO = -0.07909742
eigenvalues EBANDS = -2598.92032634
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98614053 eV
energy without entropy = -445.90704311 energy(sigma->0) = -445.95977472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.2179676E-03 (-0.4940393E-05)
number of electron 325.9999830 magnetization
augmentation part 9.2333952 magnetization
Broyden mixing:
rms(total) = 0.36885E-02 rms(broyden)= 0.36863E-02
rms(prec ) = 0.41607E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3636
5.7793 2.8953 2.3657 1.7799 1.7799 1.0476 1.0476 0.9666 0.9666 0.8242
0.8242 0.2930 0.7765 0.7765 0.7020 0.7020 0.4746 0.5431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24088.07462221
-Hartree energ DENC = -38777.39947539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07613680
PAW double counting = 34606.57073530 -33937.07640558
entropy T*S EENTRO = -0.07914425
eigenvalues EBANDS = -2599.03470180
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98635850 eV
energy without entropy = -445.90721425 energy(sigma->0) = -445.95997708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1727566E-03 (-0.6812568E-05)
number of electron 325.9999830 magnetization
augmentation part 9.2328471 magnetization
Broyden mixing:
rms(total) = 0.10258E-02 rms(broyden)= 0.97727E-03
rms(prec ) = 0.11488E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3917
6.1869 2.9959 2.3433 2.3433 1.3029 1.3029 1.0264 1.0264 0.9710 0.9710
0.8226 0.8226 0.2930 0.7427 0.7427 0.7631 0.7631 0.4746 0.5490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24088.07462221
-Hartree energ DENC = -38777.32889818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07429853
PAW double counting = 34605.61543529 -33936.12098489
entropy T*S EENTRO = -0.07915767
eigenvalues EBANDS = -2599.10372075
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98653125 eV
energy without entropy = -445.90737359 energy(sigma->0) = -445.96014537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.1356962E-03 (-0.9770059E-06)
number of electron 325.9999830 magnetization
augmentation part 9.2327824 magnetization
Broyden mixing:
rms(total) = 0.93282E-03 rms(broyden)= 0.93003E-03
rms(prec ) = 0.10990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4492
7.1060 3.1744 2.5448 2.5448 1.0396 1.0396 1.3141 1.3141 0.9893 0.9893
0.8336 0.8336 0.9852 0.2930 0.7585 0.7585 0.4746 0.7560 0.6864 0.5480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24088.07462221
-Hartree energ DENC = -38777.31493964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07481632
PAW double counting = 34606.50169439 -33937.00740069
entropy T*S EENTRO = -0.07913093
eigenvalues EBANDS = -2599.11820282
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98666695 eV
energy without entropy = -445.90753602 energy(sigma->0) = -445.96028997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.9512471E-04 (-0.8359442E-06)
number of electron 325.9999830 magnetization
augmentation part 9.2326726 magnetization
Broyden mixing:
rms(total) = 0.73738E-03 rms(broyden)= 0.73728E-03
rms(prec ) = 0.87009E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4426
7.2720 3.3015 2.5646 2.4480 1.5545 1.2003 1.2003 0.9803 0.9803 0.9814
0.9814 0.8348 0.8348 0.2930 0.8983 0.7603 0.7603 0.7138 0.7138 0.4746
0.5473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24088.07462221
-Hartree energ DENC = -38777.30472569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07559664
PAW double counting = 34607.03432060 -33937.54025791
entropy T*S EENTRO = -0.07912524
eigenvalues EBANDS = -2599.12906689
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98676208 eV
energy without entropy = -445.90763683 energy(sigma->0) = -445.96038699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2324619E-04 (-0.3586569E-06)
number of electron 325.9999830 magnetization
augmentation part 9.2330957 magnetization
Broyden mixing:
rms(total) = 0.98656E-03 rms(broyden)= 0.97827E-03
rms(prec ) = 0.11305E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4873
7.4075 3.2285 2.9123 2.4987 1.8010 1.8010 1.0540 1.0540 1.0992 1.0992
1.0011 1.0011 0.8299 0.8299 0.2930 0.7656 0.7656 0.4746 0.7945 0.7311
0.7311 0.5479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24088.07462221
-Hartree energ DENC = -38777.30639629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07569859
PAW double counting = 34606.98395283 -33937.49010347
entropy T*S EENTRO = -0.07911430
eigenvalues EBANDS = -2599.12731911
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98678532 eV
energy without entropy = -445.90767103 energy(sigma->0) = -445.96041389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.3518561E-04 (-0.4025197E-06)
number of electron 325.9999830 magnetization
augmentation part 9.2328455 magnetization
Broyden mixing:
rms(total) = 0.32797E-03 rms(broyden)= 0.32330E-03
rms(prec ) = 0.34545E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5025
7.6167 3.9369 2.8107 2.3042 2.3042 1.6537 0.9933 0.9933 1.1094 1.1094
0.9970 0.9970 0.8361 0.8361 0.2930 0.8745 0.8745 0.7645 0.7645 0.7424
0.7247 0.4746 0.5480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24088.07462221
-Hartree energ DENC = -38777.29027760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07568429
PAW double counting = 34606.62458559 -33937.13100235
entropy T*S EENTRO = -0.07912465
eigenvalues EBANDS = -2599.14318221
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98682051 eV
energy without entropy = -445.90769586 energy(sigma->0) = -445.96044563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1076036E-04 (-0.1135866E-06)
number of electron 325.9999830 magnetization
augmentation part 9.2326995 magnetization
Broyden mixing:
rms(total) = 0.60260E-03 rms(broyden)= 0.60103E-03
rms(prec ) = 0.67894E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5001
7.6760 4.1492 2.8551 2.4135 2.4135 1.4923 1.1625 1.1625 0.9955 0.9955
1.0242 1.0242 0.8319 0.8319 0.2930 0.9435 0.9435 0.7759 0.7759 0.4746
0.5479 0.7508 0.7508 0.7184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24088.07462221
-Hartree energ DENC = -38777.28765232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07596218
PAW double counting = 34606.93949340 -33937.44599988
entropy T*S EENTRO = -0.07912894
eigenvalues EBANDS = -2599.14600213
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98683127 eV
energy without entropy = -445.90770233 energy(sigma->0) = -445.96045495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4017220E-05 (-0.1252977E-06)
number of electron 325.9999830 magnetization
augmentation part 9.2326995 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24088.07462221
-Hartree energ DENC = -38777.28742931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07612139
PAW double counting = 34606.93849961 -33937.44495480
entropy T*S EENTRO = -0.07912929
eigenvalues EBANDS = -2599.14643931
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98683529 eV
energy without entropy = -445.90770600 energy(sigma->0) = -445.96045886
--------------------------------------------------------------------------------------------------------
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 -89.9424 2 -89.9442 3 -89.9355 4 -89.9271 5 -90.0729
6 -90.0949 7 -89.8168 8 -90.2833 9 -89.8094 10 -90.2756
11 -89.7363 12 -89.9026 13 -89.9422 14 -89.9305 15 -90.0236
16 -90.2436 17 -90.1898 18 -89.9245 19 -90.2698 20 -89.9830
21 -90.2848 22 -89.9381 23 -89.9501 24 -89.9402 25 -89.9172
26 -90.0017 27 -90.1585 28 -89.8104 29 -90.2858 30 -89.8379
31 -90.2779 32 -89.9053 33 -89.9475 34 -89.9163 35 -89.9932
36 -90.2094 37 -90.3130 38 -89.9185 39 -90.2675 40 -89.9824
41 -90.2816 42 -90.0276 43 -76.0685 44 -76.8539 45 -77.0561
46 -77.0562 47 -76.8097 48 -76.2133 49 -77.0560 50 -77.0646
51 -76.3745 52 -76.8394 53 -77.0473 54 -77.0552 55 -76.8404
56 -76.5319 57 -77.0592 58 -77.0524 59 -40.0364 60 -40.3638
61 -40.3919 62 -39.9418 63 -39.3144 64 -40.3917 65 -40.3680
66 -39.8775 67 -40.0124 68 -40.3758 69 -40.3888 70 -39.9185
71 -40.3896 72 -40.3601 73 -37.6534 74 -67.8674 75 -80.1959
76 -79.4340 77 -80.2597 78 -79.6023 79 -77.8097 80 -79.1614
E-fermi : -0.9604 XC(G=0): -5.5307 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6503 2.00000
2 -24.1458 2.00000
3 -24.0179 2.00000
4 -23.3226 2.00000
5 -22.9345 2.00000
6 -22.1266 2.00000
7 -21.7950 2.00000
8 -21.7517 2.00000
9 -21.6854 2.00000
10 -21.2659 2.00000
11 -21.2645 2.00000
12 -21.2628 2.00000
13 -21.2586 2.00000
14 -21.1010 2.00000
15 -21.0531 2.00000
16 -20.8269 2.00000
17 -20.7669 2.00000
18 -20.6148 2.00000
19 -20.5338 2.00000
20 -20.4818 2.00000
21 -20.3150 2.00000
22 -20.0500 2.00000
23 -14.8108 2.00000
24 -12.4452 2.00000
25 -11.7505 2.00000
26 -11.4403 2.00000
27 -11.3735 2.00000
28 -11.0042 2.00000
29 -10.9492 2.00000
30 -10.8202 2.00000
31 -10.6316 2.00000
32 -10.4916 2.00000
33 -10.4805 2.00000
34 -10.3698 2.00000
35 -10.3618 2.00000
36 -10.2279 2.00000
37 -10.1807 2.00000
38 -10.1340 2.00000
39 -10.1161 2.00000
40 -10.0675 2.00000
41 -9.7455 2.00000
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44 -9.6239 2.00000
45 -9.5629 2.00000
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48 -9.2448 2.00000
49 -9.0983 2.00000
50 -8.9065 2.00000
51 -8.8955 2.00000
52 -8.7474 2.00000
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55 -8.3569 2.00000
56 -8.1590 2.00000
57 -7.9314 2.00000
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60 -7.7715 2.00000
61 -7.7235 2.00000
62 -7.6315 2.00000
63 -7.4817 2.00000
64 -7.2892 2.00000
65 -7.1913 2.00000
66 -7.0813 2.00000
67 -7.0308 2.00000
68 -6.9889 2.00000
69 -6.9274 2.00000
70 -6.9171 2.00000
71 -6.8354 2.00000
72 -6.6918 2.00000
73 -6.5818 2.00000
74 -6.5226 2.00000
75 -6.3600 2.00000
76 -6.3372 2.00000
77 -6.2773 2.00000
78 -6.2298 2.00000
79 -6.0882 2.00000
80 -5.9421 2.00000
81 -5.9026 2.00000
82 -5.8840 2.00000
83 -5.7996 2.00000
84 -5.7788 2.00000
85 -5.6583 2.00000
86 -5.6057 2.00000
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88 -5.5081 2.00000
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90 -5.1912 2.00000
91 -5.1360 2.00000
92 -5.0961 2.00000
93 -5.0834 2.00000
94 -5.0759 2.00000
95 -5.0467 2.00000
96 -4.9573 2.00000
97 -4.9332 2.00000
98 -4.8437 2.00000
99 -4.8123 2.00000
100 -4.8009 2.00000
101 -4.7806 2.00000
102 -4.7254 2.00000
103 -4.7234 2.00000
104 -4.6710 2.00000
105 -4.6692 2.00000
106 -4.6119 2.00000
107 -4.5595 2.00000
108 -4.5202 2.00000
109 -4.5038 2.00000
110 -4.4810 2.00000
111 -4.4401 2.00000
112 -4.3064 2.00000
113 -4.2748 2.00000
114 -4.2086 2.00000
115 -4.2023 2.00000
116 -4.1868 2.00000
117 -4.1213 2.00000
118 -4.1094 2.00000
119 -4.0638 2.00000
120 -3.9877 2.00000
121 -3.9345 2.00000
122 -3.8662 2.00000
123 -3.8278 2.00000
124 -3.7928 2.00000
125 -3.7314 2.00000
126 -3.6835 2.00000
127 -3.6135 2.00000
128 -3.6102 2.00000
129 -3.5692 2.00000
130 -3.5646 2.00000
131 -3.5290 2.00000
132 -3.4702 2.00000
133 -3.3639 2.00000
134 -3.2939 2.00000
135 -3.2374 2.00000
136 -3.2283 2.00000
137 -2.9169 2.00000
138 -2.6900 2.00000
139 -2.6794 2.00000
140 -2.6182 2.00000
141 -2.5090 2.00000
142 -2.4346 2.00000
143 -2.4165 2.00000
144 -2.3834 2.00000
145 -2.3772 2.00000
146 -2.3230 2.00000
147 -2.3104 2.00000
148 -2.3001 2.00000
149 -2.2682 2.00000
150 -2.1578 2.00000
151 -2.0840 2.00000
152 -2.0486 2.00000
153 -2.0342 2.00000
154 -2.0263 2.00000
155 -1.9913 2.00000
156 -1.9145 2.00000
157 -1.8560 2.00000
158 -1.7371 2.00000
159 -1.6522 2.00001
160 -1.5254 2.00048
161 -1.0938 1.89540
162 -1.0019 1.34288
163 -0.9826 1.18646
164 -0.6602 -0.05521
165 0.2262 -0.00000
166 0.5491 -0.00000
167 0.5554 -0.00000
168 0.6175 -0.00000
169 0.6185 -0.00000
170 0.6255 -0.00000
171 0.8055 -0.00000
172 0.8405 -0.00000
173 0.8848 -0.00000
174 0.8977 -0.00000
175 0.9920 -0.00000
176 1.0912 -0.00000
177 1.1459 -0.00000
178 1.2799 -0.00000
179 1.5290 -0.00000
180 1.5375 -0.00000
181 1.6263 -0.00000
182 1.6428 -0.00000
183 1.9763 -0.00000
184 1.9907 -0.00000
185 2.0486 -0.00000
186 2.1293 -0.00000
187 2.1855 -0.00000
188 2.2296 -0.00000
189 2.3162 -0.00000
190 2.3512 -0.00000
191 2.3797 -0.00000
192 2.3999 -0.00000
193 2.4489 -0.00000
194 2.4880 -0.00000
195 2.5403 -0.00000
196 2.7085 -0.00000
197 2.7217 -0.00000
198 2.7645 -0.00000
199 2.9125 -0.00000
200 2.9916 -0.00000
201 3.0844 -0.00000
202 3.0962 -0.00000
203 3.1057 -0.00000
204 3.1407 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6495 2.00000
2 -24.1448 2.00000
3 -24.0178 2.00000
4 -23.3234 2.00000
5 -22.9328 2.00000
6 -22.1256 2.00000
7 -21.6392 2.00000
8 -21.6357 2.00000
9 -21.6057 2.00000
10 -21.6028 2.00000
11 -21.5174 2.00000
12 -21.4957 2.00000
13 -20.9474 2.00000
14 -20.9448 2.00000
15 -20.9086 2.00000
16 -20.9049 2.00000
17 -20.6673 2.00000
18 -20.6588 2.00000
19 -20.6121 2.00000
20 -20.5127 2.00000
21 -20.3177 2.00000
22 -20.0501 2.00000
23 -14.8097 2.00000
24 -11.9140 2.00000
25 -11.9125 2.00000
26 -11.2718 2.00000
27 -11.2586 2.00000
28 -11.0282 2.00000
29 -11.0231 2.00000
30 -10.9076 2.00000
31 -10.9065 2.00000
32 -10.7198 2.00000
33 -10.7038 2.00000
34 -10.5895 2.00000
35 -10.5569 2.00000
36 -10.3801 2.00000
37 -10.3731 2.00000
38 -10.3357 2.00000
39 -10.3286 2.00000
40 -9.7823 2.00000
41 -9.7567 2.00000
42 -9.6475 2.00000
43 -9.6381 2.00000
44 -9.5845 2.00000
45 -9.4824 2.00000
46 -9.4767 2.00000
47 -9.4221 2.00000
48 -9.3532 2.00000
49 -9.2450 2.00000
50 -8.7487 2.00000
51 -8.7073 2.00000
52 -8.5818 2.00000
53 -8.5488 2.00000
54 -8.5288 2.00000
55 -8.4431 2.00000
56 -8.2720 2.00000
57 -8.1090 2.00000
58 -7.7138 2.00000
59 -7.6522 2.00000
60 -7.6236 2.00000
61 -7.6066 2.00000
62 -7.5194 2.00000
63 -7.4137 2.00000
64 -7.2629 2.00000
65 -7.0200 2.00000
66 -6.9484 2.00000
67 -6.8324 2.00000
68 -6.7626 2.00000
69 -6.7278 2.00000
70 -6.5700 2.00000
71 -6.5083 2.00000
72 -6.4114 2.00000
73 -6.2731 2.00000
74 -6.1702 2.00000
75 -6.1170 2.00000
76 -6.0410 2.00000
77 -6.0292 2.00000
78 -5.9950 2.00000
79 -5.9047 2.00000
80 -5.8538 2.00000
81 -5.8415 2.00000
82 -5.7040 2.00000
83 -5.6394 2.00000
84 -5.5439 2.00000
85 -5.5409 2.00000
86 -5.4604 2.00000
87 -5.4551 2.00000
88 -5.4297 2.00000
89 -5.3612 2.00000
90 -5.3095 2.00000
91 -5.2975 2.00000
92 -5.2473 2.00000
93 -5.1926 2.00000
94 -5.1360 2.00000
95 -5.1086 2.00000
96 -5.0575 2.00000
97 -5.0212 2.00000
98 -5.0116 2.00000
99 -4.9744 2.00000
100 -4.9519 2.00000
101 -4.8621 2.00000
102 -4.8045 2.00000
103 -4.7661 2.00000
104 -4.7323 2.00000
105 -4.6292 2.00000
106 -4.6041 2.00000
107 -4.5912 2.00000
108 -4.5687 2.00000
109 -4.5245 2.00000
110 -4.4687 2.00000
111 -4.4385 2.00000
112 -4.4014 2.00000
113 -4.3689 2.00000
114 -4.3145 2.00000
115 -4.2667 2.00000
116 -4.2170 2.00000
117 -4.1934 2.00000
118 -4.1401 2.00000
119 -4.1119 2.00000
120 -4.0438 2.00000
121 -4.0140 2.00000
122 -3.9852 2.00000
123 -3.9453 2.00000
124 -3.9158 2.00000
125 -3.8745 2.00000
126 -3.8273 2.00000
127 -3.7732 2.00000
128 -3.7517 2.00000
129 -3.6892 2.00000
130 -3.6086 2.00000
131 -3.4479 2.00000
132 -3.4145 2.00000
133 -3.3729 2.00000
134 -3.3699 2.00000
135 -3.3062 2.00000
136 -3.2959 2.00000
137 -3.2433 2.00000
138 -3.1723 2.00000
139 -3.1326 2.00000
140 -3.1064 2.00000
141 -3.0616 2.00000
142 -2.9935 2.00000
143 -2.9596 2.00000
144 -2.8864 2.00000
145 -2.6414 2.00000
146 -2.5484 2.00000
147 -2.4190 2.00000
148 -2.4154 2.00000
149 -2.3037 2.00000
150 -2.2898 2.00000
151 -2.2213 2.00000
152 -2.2168 2.00000
153 -2.1240 2.00000
154 -2.1152 2.00000
155 -2.0320 2.00000
156 -1.9948 2.00000
157 -1.9863 2.00000
158 -1.9497 2.00000
159 -1.8971 2.00000
160 -1.8629 2.00000
161 -1.8089 2.00000
162 -1.7351 2.00000
163 -1.6538 2.00001
164 -0.9894 1.24234
165 0.3048 -0.00000
166 0.3196 -0.00000
167 0.7597 -0.00000
168 0.7677 -0.00000
169 1.4319 -0.00000
170 1.4831 -0.00000
171 1.5411 -0.00000
172 1.5536 -0.00000
173 1.5682 -0.00000
174 1.5866 -0.00000
175 1.6978 -0.00000
176 1.7086 -0.00000
177 1.8773 -0.00000
178 1.9092 -0.00000
179 2.1182 -0.00000
180 2.1445 -0.00000
181 2.1573 -0.00000
182 2.1780 -0.00000
183 2.2759 -0.00000
184 2.2830 -0.00000
185 2.2910 -0.00000
186 2.3185 -0.00000
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188 2.3624 -0.00000
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190 2.5294 -0.00000
191 2.5524 -0.00000
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195 3.2210 -0.00000
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198 3.3592 -0.00000
199 3.4010 -0.00000
200 3.4104 -0.00000
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202 3.4684 -0.00000
203 3.5463 -0.00000
204 3.5880 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6499 2.00000
2 -24.1454 2.00000
3 -24.0176 2.00000
4 -23.3222 2.00000
5 -22.9339 2.00000
6 -22.1260 2.00000
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128 -3.5147 2.00000
129 -3.4985 2.00000
130 -3.4917 2.00000
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138 -2.9486 2.00000
139 -2.9012 2.00000
140 -2.8192 2.00000
141 -2.7676 2.00000
142 -2.7596 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30261.90221-36042.98865 29869.09519 59.02001 49.21822 -2.04921
Hartree 34672.37649-29667.92888 33772.81010 13.85707 62.83630 13.86676
E(xc) -1328.19135 -1329.76901 -1327.51924 0.28957 -0.19212 -0.24739
Local -69192.71627 61445.19025-67863.54850 -70.72026 -120.28748 -20.09882
n-local 888.67569 907.71544 908.28880 -1.12409 0.55111 3.93825
augment -22.26820 -20.86258 -24.08680 -0.26639 0.43077 0.88153
Kinetic 4568.32733 4545.17600 4502.63053 -2.17141 7.71442 2.83269
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.3374437 -18.9107686 -17.7732688 -1.1155103 0.2712367 -0.8761960
in kB -5.5893505 -14.4054141 -13.5389154 -0.8497480 0.2066165 -0.6674486
external PRESSURE = -11.1778933 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.403E+02 -.877E+02 0.309E+02 -.455E+02 0.888E+02 -.353E+02 0.513E+01 -.106E+01 0.440E+01 0.104E-03 -.219E-04 0.135E-03
-.413E+02 0.110E+03 -.312E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.801E+00 -.468E+01 0.382E-05 0.471E-04 -.102E-04
-.417E+02 0.111E+03 0.313E+02 0.470E+02 -.112E+03 -.360E+02 -.531E+01 0.873E+00 0.470E+01 0.361E-04 -.743E-04 -.369E-04
0.403E+02 -.862E+02 -.277E+02 -.453E+02 0.873E+02 0.320E+02 0.500E+01 -.110E+01 -.431E+01 -.625E-04 0.913E-05 0.108E-03
0.863E+01 -.978E+02 0.170E+02 -.843E+01 0.102E+03 -.231E+02 -.108E+00 -.399E+01 0.589E+01 0.390E-04 0.808E-04 -.522E-04
-.417E+02 0.111E+03 -.308E+02 0.470E+02 -.112E+03 0.355E+02 -.530E+01 0.894E+00 -.470E+01 -.293E-05 -.697E-04 0.625E-05
-.413E+02 0.110E+03 0.301E+02 0.466E+02 -.111E+03 -.347E+02 -.529E+01 0.921E+00 0.463E+01 0.139E-04 0.435E-04 0.428E-05
-.213E+02 -.128E+03 0.271E+02 0.256E+02 0.134E+03 -.276E+02 -.431E+01 -.647E+01 0.572E+00 -.105E-03 -.118E-03 0.487E-04
0.388E+02 -.848E+02 0.298E+02 -.441E+02 0.858E+02 -.341E+02 0.527E+01 -.102E+01 0.430E+01 0.861E-04 -.123E-04 0.125E-03
-.414E+02 0.111E+03 -.311E+02 0.467E+02 -.112E+03 0.358E+02 -.529E+01 0.863E+00 -.469E+01 0.161E-04 0.400E-04 -.350E-06
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.878E+00 0.470E+01 0.109E-04 -.737E-04 -.223E-04
0.324E+02 -.862E+02 -.309E+02 -.372E+02 0.872E+02 0.353E+02 0.484E+01 -.104E+01 -.432E+01 -.446E-04 -.144E-05 0.914E-04
-.416E+02 0.111E+03 -.310E+02 0.469E+02 -.112E+03 0.357E+02 -.530E+01 0.867E+00 -.470E+01 0.244E-04 -.755E-04 0.292E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.870E+00 0.466E+01 0.855E-05 0.436E-04 0.156E-05
0.537E+01 -.506E+02 -.197E+01 -.556E+01 0.429E+02 0.162E+01 0.141E+00 0.735E+01 0.283E+00 0.638E-06 -.315E-03 -.215E-04
0.286E+02 -.595E+03 -.603E+02 -.342E+02 0.609E+03 0.603E+02 0.562E+01 -.141E+02 0.837E-01 -.151E-04 0.192E-04 0.126E-04
-.209E+03 -.822E+03 -.479E+02 0.253E+03 0.837E+03 0.386E+02 -.443E+02 -.150E+02 0.931E+01 0.534E-05 0.309E-03 -.682E-03
0.126E+03 -.867E+03 0.335E+03 -.144E+03 0.885E+03 -.372E+03 0.177E+02 -.184E+02 0.370E+02 0.213E-03 -.390E-03 0.797E-03
0.389E+02 -.803E+03 -.320E+03 -.482E+02 0.817E+03 0.364E+03 0.937E+01 -.132E+02 -.443E+02 -.284E-03 0.418E-06 -.749E-03
0.190E+03 -.751E+03 -.304E+02 -.212E+03 0.761E+03 0.370E+02 0.220E+02 -.996E+01 -.665E+01 0.304E-03 0.279E-03 0.402E-03
0.101E+02 -.817E+03 -.223E+02 -.954E+01 0.865E+03 0.239E+02 -.591E+00 -.477E+02 -.162E+01 -.248E-04 -.716E-03 -.207E-04
-.240E+03 -.701E+03 0.231E+03 0.273E+03 0.704E+03 -.246E+03 -.330E+02 -.351E+01 0.154E+02 0.976E-04 -.298E-04 0.952E-03
-----------------------------------------------------------------------------------------------
-.746E+02 0.719E+02 0.352E+02 -.114E-12 0.682E-12 0.426E-12 0.747E+02 -.719E+02 -.352E+02 0.360E-03 0.390E-02 0.172E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51114 7.79742 0.67869 0.000191 0.012289 0.003418
6.51529 9.75595 4.81679 -0.003323 0.013532 0.001358
0.76323 7.79035 2.08843 0.002145 0.007914 0.000482
0.76614 9.71455 3.44702 -0.004223 0.002205 0.013381
6.59844 13.73979 4.76209 -0.004470 -0.021167 -0.005721
0.80075 13.62430 3.30423 0.044374 0.014277 -0.003650
6.50753 11.62115 0.71419 -0.010012 0.007126 -0.000793
6.48224 5.82315 4.79335 -0.001299 -0.005632 -0.003337
0.76606 11.61794 2.09269 -0.002390 -0.024095 -0.036055
0.73309 5.80360 3.39934 0.002345 -0.000263 0.005562
2.70664 16.69448 5.60224 -0.086647 0.037498 0.198129
6.51434 7.80408 6.12507 0.001816 0.001001 0.004628
6.51345 9.73676 10.17110 0.003711 0.009087 -0.011973
0.76670 7.84038 7.52697 0.000295 -0.003475 -0.009395
0.77243 9.83392 8.80508 -0.002054 -0.000850 0.000203
6.52883 13.61811 10.30871 0.015010 0.023469 -0.010008
0.79156 13.76212 8.89611 0.025816 0.266130 -0.080265
6.52271 11.75856 6.07709 0.003915 -0.000321 -0.010120
6.48314 5.80577 10.21524 0.002960 -0.001640 -0.005377
0.77708 11.82676 7.48506 -0.007758 -0.021946 -0.010164
0.73776 5.83631 8.83163 0.001367 0.005206 -0.001502
2.67824 7.79785 0.67929 0.004877 -0.000870 0.005411
2.68206 9.76404 4.81611 0.005166 -0.038906 -0.038889
4.59445 7.80161 2.08747 0.001272 0.011899 -0.000705
4.59968 9.72455 3.45143 0.012089 0.015089 -0.004299
2.71132 13.70742 4.71128 -0.003882 0.049147 0.077755
4.66861 13.70709 3.36334 -0.033019 0.047330 0.002697
2.70694 11.61799 0.74181 0.016975 -0.008955 0.018841
2.64817 5.82065 4.79160 0.000487 -0.001123 -0.008581
4.62144 11.66352 2.14378 0.008353 0.012138 0.003166
4.56562 5.81467 3.40160 0.001714 0.001603 0.000522
2.67579 7.80663 6.11684 -0.001179 -0.024477 0.018880
2.68712 9.74227 10.18266 0.005565 -0.001709 -0.010895
4.59214 7.81824 7.51627 0.005345 0.009030 -0.003080
4.59708 9.79694 8.80311 0.009299 0.006400 -0.001698
2.70971 13.60020 10.33387 -0.002106 0.012623 0.014528
4.60155 13.71666 8.87721 -0.013450 0.076388 -0.020831
2.69242 11.76123 6.07341 0.008090 -0.002614 0.016825
2.65317 5.80564 10.21696 0.002601 -0.009345 -0.003262
4.60473 11.77975 7.48878 0.014617 -0.006083 -0.006339
4.56716 5.82386 8.82795 0.000523 0.001110 0.003716
4.50094 16.79284 8.08571 -0.033874 0.005985 -0.060568
2.59925 14.99362 5.68950 0.011852 -0.064795 -0.117013
0.86481 14.93150 2.25745 0.004718 -0.001683 0.018473
2.56634 4.51529 5.85694 -0.001329 0.008654 0.004062
0.64840 4.49349 2.34003 0.002179 0.001900 0.002275
2.78972 14.92337 0.50967 0.001483 -0.002195 -0.002693
0.84654 15.31277 8.44685 -0.031691 -0.331469 0.238115
2.56612 4.50120 0.44524 -0.000400 -0.001972 0.000316
0.65106 4.55620 7.73691 0.000668 0.003875 0.002152
6.70885 14.95963 5.84296 0.047250 0.069611 0.005786
4.72983 14.97434 2.27102 0.010294 -0.025944 0.015624
6.39603 4.51955 5.86060 0.002331 -0.001410 -0.001225
4.48297 4.50698 2.33906 0.001818 -0.001708 0.003829
6.59936 14.94378 0.48326 0.008587 0.003387 -0.016133
4.54404 15.12645 8.07012 -0.000892 -0.008356 0.026723
6.39774 4.50097 0.44319 0.001269 -0.000970 -0.002945
4.48185 4.53662 7.74166 0.001298 0.000972 0.002460
0.09411 15.04938 1.61527 -0.013814 0.009291 -0.020880
7.15574 4.43850 6.51346 0.001253 -0.003054 0.000843
1.40700 4.40300 1.68854 0.002266 0.000335 0.000809
2.01968 15.04904 1.15689 -0.018532 0.002914 0.007783
0.86550 15.84523 7.60037 0.096241 0.086235 -0.200149
7.15653 4.40742 1.09412 0.001779 -0.001211 0.000436
1.41394 4.45761 7.08988 0.003333 0.003973 -0.000519
7.26852 15.76955 5.74062 -0.049907 -0.064189 0.036955
3.94334 15.08578 1.64740 0.009443 0.001777 -0.015334
3.32577 4.42594 6.50841 0.002873 0.006919 0.000490
5.24165 4.41576 1.68757 0.000380 -0.002512 0.000314
5.83829 15.06303 1.14665 -0.003306 -0.005529 0.011748
3.32474 4.41139 1.09689 0.002949 -0.001497 0.001208
5.24284 4.44543 7.09123 0.003394 -0.000552 0.001733
3.33429 19.09334 7.10496 -0.048222 -0.382458 -0.067733
3.37931 17.44874 7.00906 0.033265 -0.076883 0.066457
5.99958 17.25389 7.78423 -0.069490 0.030146 0.020737
2.04129 17.31109 4.26251 -0.097049 0.048346 0.025663
4.19485 17.19074 9.60674 -0.009314 0.000826 -0.094585
1.07831 16.74506 6.33758 0.000965 -0.037224 0.015026
3.34909 20.05873 7.14184 0.003353 0.516862 0.057929
4.23590 16.71299 4.89445 0.097473 -0.255417 -0.070734
-----------------------------------------------------------------------------------
total drift: 0.024605 -0.016282 0.058821
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9868352851 eV
energy without entropy= -445.9077059963 energy(sigma->0) = -445.96045886
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.929 0.061 1.714
3 0.725 0.925 0.057 1.706
4 0.723 0.934 0.062 1.719
5 0.705 0.919 0.173 1.798
6 0.714 0.920 0.153 1.787
7 0.727 0.939 0.059 1.725
8 0.707 0.914 0.148 1.769
9 0.727 0.940 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.597 0.892 0.457 1.946
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.921 0.056 1.703
15 0.723 0.917 0.059 1.700
16 0.718 0.903 0.153 1.775
17 0.708 0.903 0.182 1.793
18 0.727 0.918 0.055 1.701
19 0.706 0.917 0.149 1.772
20 0.727 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 0.930 0.062 1.714
24 0.725 0.924 0.057 1.705
25 0.723 0.933 0.062 1.719
26 0.706 0.924 0.182 1.813
27 0.714 0.904 0.152 1.770
28 0.727 0.939 0.059 1.726
29 0.706 0.914 0.148 1.769
30 0.728 0.929 0.058 1.715
31 0.706 0.915 0.148 1.770
32 0.725 0.927 0.057 1.709
33 0.723 0.931 0.062 1.716
34 0.725 0.924 0.057 1.706
35 0.723 0.923 0.060 1.707
36 0.718 0.906 0.154 1.779
37 0.707 0.903 0.176 1.786
38 0.727 0.921 0.056 1.704
39 0.706 0.917 0.149 1.773
40 0.725 0.916 0.055 1.696
41 0.706 0.915 0.149 1.770
42 0.629 0.947 0.477 2.052
43 1.244 2.951 0.006 4.201
44 1.247 2.938 0.009 4.195
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.938 0.009 4.194
48 1.241 2.952 0.008 4.201
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.946 0.009 4.198
52 1.247 2.940 0.009 4.196
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.238 2.964 0.005 4.207
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.136 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.133 0.006 0.000 0.140
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.140 0.006 0.000 0.146
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.134 0.006 0.000 0.140
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.135 0.007 0.001 0.143
74 1.009 2.071 0.006 3.087
75 1.475 3.747 0.006 5.228
76 1.473 3.752 0.005 5.230
77 1.474 3.748 0.006 5.228
78 1.471 3.740 0.003 5.214
79 1.471 3.749 0.007 5.226
80 1.475 3.733 0.004 5.212
--------------------------------------------------
tot 61.81 110.33 5.03 177.17
total amount of memory used by VASP MPI-rank0 810212. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9197. 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): 792.487
User time (sec): 790.296
System time (sec): 2.192
Elapsed time (sec): 792.768
Maximum memory used (kb): 1595828.
Average memory used (kb): N/A
Minor page faults: 169903
Major page faults: 0
Voluntary context switches: 10044