iterations/neb0_image04_iter30_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 14:55:43
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.104 0.537 0.307- 44 1.68 9 2.36 5 2.36 26 2.37
7 0.849 0.458 0.066- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.335 0.659 0.526- 76 1.59 78 1.62 43 1.64 74 1.66
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.813- 13 2.36 14 2.36 33 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.68 17 2.36 7 2.36 37 2.37
17 0.099 0.542 0.823- 48 1.65 16 2.36 36 2.36 20 2.40
18 0.850 0.464 0.562- 2 2.37 20 2.38 5 2.38 40 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.37 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 25 2.36 32 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.35 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.35 24 2.35 23 2.36
26 0.354 0.541 0.435- 43 1.63 27 2.37 6 2.37 38 2.39
27 0.606 0.538 0.309- 52 1.68 30 2.36 5 2.37 26 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.195- 25 2.34 7 2.36 27 2.36 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.348 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.36
37 0.597 0.540 0.822- 56 1.64 36 2.36 16 2.37 40 2.39
38 0.350 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.37 39 2.37 34 2.39
42 0.601 0.661 0.740- 77 1.60 75 1.60 56 1.65 74 1.67
43 0.358 0.594 0.518- 26 1.63 11 1.64
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.047- 62 1.01 36 1.68
48 0.128 0.599 0.754- 63 0.97 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.853 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.594 0.595 0.743- 37 1.64 42 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.035 0.623 0.731- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.943 0.621 0.522- 51 0.98
67 0.513 0.594 0.151- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.439 0.744 0.652- 79 1.03
74 0.463 0.684 0.634- 11 1.66 42 1.67
75 0.803 0.675 0.721- 42 1.60
76 0.361 0.678 0.388- 11 1.59
77 0.556 0.680 0.876- 42 1.60
78 0.129 0.668 0.555- 11 1.62
79 0.420 0.783 0.674- 73 1.03
80 0.591 0.747 0.509-
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)
0.848341110 0.307132910 0.062930050
0.848711640 0.385129760 0.444567830
0.098279650 0.307003200 0.192992190
0.098459730 0.383146580 0.317878960
0.855689870 0.541352780 0.436722890
0.103637070 0.537407250 0.307279170
0.848638100 0.458309210 0.065525970
0.844914610 0.229311490 0.442186410
0.099313460 0.458327220 0.192770460
0.094805700 0.228566090 0.313927580
0.334735510 0.658794960 0.526382090
0.848711820 0.307669540 0.564501980
0.849097140 0.383645230 0.938995860
0.098615140 0.308111150 0.693882780
0.099440050 0.386204560 0.812598260
0.848918130 0.537182280 0.949334760
0.099222170 0.541837890 0.822931630
0.850049970 0.464019070 0.561762160
0.844972600 0.228516150 0.942715810
0.099073300 0.465040980 0.692919150
0.095008460 0.229401640 0.814835580
0.348331950 0.307097900 0.062980870
0.349041870 0.384908180 0.444077320
0.598375760 0.307142290 0.192941780
0.599247420 0.383183630 0.317918740
0.354386580 0.540792440 0.435271500
0.605838670 0.538487090 0.308647970
0.350653660 0.458300150 0.066591350
0.344915010 0.229072020 0.442050980
0.600534770 0.458888210 0.194768430
0.594935370 0.228690480 0.313874040
0.348365740 0.307447530 0.564370590
0.349536870 0.383729840 0.939507120
0.598500050 0.307867930 0.693495960
0.599266430 0.385839450 0.812271600
0.348383350 0.536732520 0.950930330
0.596767420 0.540453940 0.822324610
0.349683580 0.463699390 0.562586470
0.344924580 0.228492000 0.942816020
0.600177430 0.464323340 0.692536260
0.594910640 0.229257790 0.814816920
0.600925080 0.660720850 0.739720700
0.357682400 0.594413990 0.518415000
0.111799200 0.589516610 0.211465340
0.333878430 0.177849560 0.541182970
0.083601800 0.176935660 0.215925910
0.362358180 0.588704310 0.046513060
0.128461470 0.599145500 0.754310210
0.333705040 0.176978320 0.041125150
0.083905040 0.178627470 0.714477190
0.852792770 0.594222270 0.525906720
0.614154210 0.589760900 0.211018540
0.833747010 0.178146950 0.541479690
0.583912580 0.177070540 0.215842840
0.861903480 0.589363750 0.044499950
0.593886570 0.595495550 0.743444840
0.833862530 0.177019800 0.041068150
0.583768670 0.178398140 0.714681840
0.012142290 0.593568540 0.151227700
0.933046450 0.174751580 0.601592150
0.182686530 0.173333270 0.155864210
0.262297410 0.593615220 0.106047440
0.035425770 0.623316050 0.730675800
0.932862050 0.173437400 0.101229920
0.183385780 0.175018130 0.654593170
0.943490280 0.621474070 0.521960150
0.513444110 0.593871900 0.151456770
0.433065200 0.174424380 0.601348700
0.682907430 0.173465590 0.155694700
0.762454410 0.593881320 0.104846890
0.432786030 0.173410210 0.101204600
0.683180610 0.174923160 0.654681740
0.439464440 0.743579450 0.651843660
0.463495410 0.684196730 0.633864480
0.803132380 0.674829620 0.721106230
0.361233120 0.678209210 0.388464190
0.555519070 0.680251340 0.875982880
0.129429870 0.668470670 0.554670120
0.419925180 0.782524820 0.673703070
0.590912040 0.746995390 0.508694240
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)
0.84834111 0.30713291 0.06293005
0.84871164 0.38512976 0.44456783
0.09827965 0.30700320 0.19299219
0.09845973 0.38314658 0.31787896
0.85568987 0.54135278 0.43672289
0.10363707 0.53740725 0.30727917
0.84863810 0.45830921 0.06552597
0.84491461 0.22931149 0.44218641
0.09931346 0.45832722 0.19277046
0.09480570 0.22856609 0.31392758
0.33473551 0.65879496 0.52638209
0.84871182 0.30766954 0.56450198
0.84909714 0.38364523 0.93899586
0.09861514 0.30811115 0.69388278
0.09944005 0.38620456 0.81259826
0.84891813 0.53718228 0.94933476
0.09922217 0.54183789 0.82293163
0.85004997 0.46401907 0.56176216
0.84497260 0.22851615 0.94271581
0.09907330 0.46504098 0.69291915
0.09500846 0.22940164 0.81483558
0.34833195 0.30709790 0.06298087
0.34904187 0.38490818 0.44407732
0.59837576 0.30714229 0.19294178
0.59924742 0.38318363 0.31791874
0.35438658 0.54079244 0.43527150
0.60583867 0.53848709 0.30864797
0.35065366 0.45830015 0.06659135
0.34491501 0.22907202 0.44205098
0.60053477 0.45888821 0.19476843
0.59493537 0.22869048 0.31387404
0.34836574 0.30744753 0.56437059
0.34953687 0.38372984 0.93950712
0.59850005 0.30786793 0.69349596
0.59926643 0.38583945 0.81227160
0.34838335 0.53673252 0.95093033
0.59676742 0.54045394 0.82232461
0.34968358 0.46369939 0.56258647
0.34492458 0.22849200 0.94281602
0.60017743 0.46432334 0.69253626
0.59491064 0.22925779 0.81481692
0.60092508 0.66072085 0.73972070
0.35768240 0.59441399 0.51841500
0.11179920 0.58951661 0.21146534
0.33387843 0.17784956 0.54118297
0.08360180 0.17693566 0.21592591
0.36235818 0.58870431 0.04651306
0.12846147 0.59914550 0.75431021
0.33370504 0.17697832 0.04112515
0.08390504 0.17862747 0.71447719
0.85279277 0.59422227 0.52590672
0.61415421 0.58976090 0.21101854
0.83374701 0.17814695 0.54147969
0.58391258 0.17707054 0.21584284
0.86190348 0.58936375 0.04449995
0.59388657 0.59549555 0.74344484
0.83386253 0.17701980 0.04106815
0.58376867 0.17839814 0.71468184
0.01214229 0.59356854 0.15122770
0.93304645 0.17475158 0.60159215
0.18268653 0.17333327 0.15586421
0.26229741 0.59361522 0.10604744
0.03542577 0.62331605 0.73067580
0.93286205 0.17343740 0.10122992
0.18338578 0.17501813 0.65459317
0.94349028 0.62147407 0.52196015
0.51344411 0.59387190 0.15145677
0.43306520 0.17442438 0.60134870
0.68290743 0.17346559 0.15569470
0.76245441 0.59388132 0.10484689
0.43278603 0.17341021 0.10120460
0.68318061 0.17492316 0.65468174
0.43946444 0.74357945 0.65184366
0.46349541 0.68419673 0.63386448
0.80313238 0.67482962 0.72110623
0.36123312 0.67820921 0.38846419
0.55551907 0.68025134 0.87598288
0.12942987 0.66847067 0.55467012
0.41992518 0.78252482 0.67370307
0.59091204 0.74699539 0.50869424
position of ions in cartesian coordinates (Angst):
6.50092276 7.77850951 0.68198931
6.50376217 9.75387333 4.81789716
0.75312679 7.77522444 2.09150654
0.75450676 9.70364691 3.44493694
6.55723704 13.71040878 4.73287951
0.79418123 13.61048349 3.33006426
6.50319862 11.60723071 0.71012197
6.47466515 5.80758866 4.79208909
0.76104898 11.60768684 2.08910360
0.72650556 5.78871051 3.40211481
2.56511169 16.68477292 5.70453957
6.50376355 7.79210030 6.11765473
6.50671629 9.71627582 10.17614227
0.75569768 7.80328461 7.51978810
0.76201905 9.78109393 8.80633862
6.50534452 13.60478586 10.28818762
0.76034941 13.72269477 8.91832404
6.51401793 11.75183977 6.08796259
6.47510953 5.78744572 10.21645634
0.75920861 11.77772087 7.50934499
0.72805933 5.80987181 8.83058504
2.66930257 7.77762283 0.68254006
2.67474275 9.74826155 4.81258138
4.58541329 7.77874706 2.09096023
4.59209290 9.70458525 3.44536804
2.71569980 13.69621749 4.71715042
4.64260231 13.63783174 3.34489830
2.68709406 11.60700126 0.72166777
2.64311821 5.80152379 4.79062140
4.60195800 11.62189458 2.11075612
4.55904923 5.79186083 3.40153458
2.66956150 7.78647763 6.11623082
2.67853599 9.71841867 10.18168293
4.58636573 7.79712477 7.51559603
4.59223858 9.77184708 8.80279852
2.66969645 13.59339515 10.30547923
4.57308842 13.68764458 8.91174560
2.67966024 11.74374349 6.09689585
2.64319155 5.78683409 10.21754234
4.59921966 11.75954577 7.50519551
4.55885973 5.80622864 8.83038281
4.60494898 16.73354839 8.01654555
2.74095600 15.05424759 5.61819814
0.85672845 14.93021557 2.29170487
2.55854380 4.50425353 5.86494055
0.64064895 4.48110791 2.34004523
2.77678697 14.90964310 0.50407412
0.98441309 15.17407876 8.17465587
2.55721509 4.48218833 0.44568394
0.64297271 4.52395503 7.74297507
6.53503628 15.04939205 5.69938786
4.70632513 14.93640251 2.28686278
6.38908671 4.51178529 5.86815619
4.47458049 4.48452391 2.33914498
6.60485256 14.92634421 0.48225753
4.55101217 15.08163940 8.05690503
6.38997195 4.48323886 0.44506622
4.47347770 4.51814697 7.74519292
0.09304758 15.03283556 1.63889390
7.15002825 4.42579347 6.51961054
1.39994515 4.38987306 1.68914097
2.01001128 15.03401778 1.14926368
0.27147122 15.78622695 7.91852362
7.14861518 4.39251028 1.09705496
1.40530357 4.43254416 7.09399638
7.23006036 15.73957659 5.65661786
3.93457356 15.04051851 1.64137640
3.31862193 4.41750673 6.51697221
5.23318793 4.39322423 1.68730394
5.84276439 15.04075709 1.13625301
3.31648263 4.39182166 1.09678056
5.23528133 4.43013893 7.09495623
3.36765995 18.83204187 7.06419922
3.55181168 17.32810322 6.86935417
6.15448374 17.09086992 7.81481570
2.76816552 17.17646209 4.20988743
4.25699819 17.22818149 9.49325423
0.99183404 16.92982188 6.01110430
3.21792865 19.81838010 7.30109533
4.52821805 18.91855465 5.51285174
--------------------------------------------------------------------------------------------------------
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 810206. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9191. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2344
Maximum index for augmentation-charges 4213 (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) : 0.2090315E+04 (-0.1161187E+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 = 22715.61892966
-Hartree energ DENC = -36894.27405525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68832993
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00236111
eigenvalues EBANDS = -540.80804357
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2090.31487477 eV
energy without entropy = 2090.31251365 energy(sigma->0) = 2090.31408773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2231871E+04 (-0.2140885E+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 = 22715.61892966
-Hartree energ DENC = -36894.27405525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68832993
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01348493
eigenvalues EBANDS = -2772.66343319
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.55636089 eV
energy without entropy = -141.54287596 energy(sigma->0) = -141.55186591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3247140E+03 (-0.3213271E+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 = 22715.61892966
-Hartree energ DENC = -36894.27405525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68832993
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02832008
eigenvalues EBANDS = -3097.36256053
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.27032338 eV
energy without entropy = -466.24200330 energy(sigma->0) = -466.26088335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1225787E+02 (-0.1220675E+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 = 22715.61892966
-Hartree energ DENC = -36894.27405525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68832993
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03019700
eigenvalues EBANDS = -3109.61855634
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.52819611 eV
energy without entropy = -478.49799911 energy(sigma->0) = -478.51813044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4436538E+00 (-0.4434210E+00)
number of electron 326.0000062 magnetization
augmentation part 12.2559994 magnetization
Broyden mixing:
rms(total) = 0.43120E+01 rms(broyden)= 0.43088E+01
rms(prec ) = 0.45071E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.61892966
-Hartree energ DENC = -36894.27405525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68832993
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03021080
eigenvalues EBANDS = -3110.06219637
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.97184994 eV
energy without entropy = -478.94163915 energy(sigma->0) = -478.96177968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.3161646E+02 (-0.1459701E+02)
number of electron 326.0000035 magnetization
augmentation part 8.4688627 magnetization
Broyden mixing:
rms(total) = 0.37944E+01 rms(broyden)= 0.37915E+01
rms(prec ) = 0.40693E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5955
0.5955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.61892966
-Hartree energ DENC = -37290.87203761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.37395139
PAW double counting = 19968.42789006 -19299.67129064
entropy T*S EENTRO = -0.00715096
eigenvalues EBANDS = -2702.10755782
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.35539171 eV
energy without entropy = -447.34824075 energy(sigma->0) = -447.35300805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.6989093E+01 (-0.2953766E+02)
number of electron 326.0000076 magnetization
augmentation part 9.4367239 magnetization
Broyden mixing:
rms(total) = 0.20851E+01 rms(broyden)= 0.20817E+01
rms(prec ) = 0.21991E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7820
1.1591 0.4049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.61892966
-Hartree energ DENC = -37322.80891100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.33954424
PAW double counting = 24109.38573764 -23439.35299106
entropy T*S EENTRO = -0.03154011
eigenvalues EBANDS = -2678.37712834
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.34448476 eV
energy without entropy = -454.31294466 energy(sigma->0) = -454.33397139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.6064827E+01 (-0.8397411E+00)
number of electron 326.0000076 magnetization
augmentation part 9.5036525 magnetization
Broyden mixing:
rms(total) = 0.12727E+01 rms(broyden)= 0.12724E+01
rms(prec ) = 0.13790E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1593
0.4600 0.9602 2.0579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.61892966
-Hartree energ DENC = -37364.81556631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.63448403
PAW double counting = 29339.43337578 -28670.01319274
entropy T*S EENTRO = -0.00437260
eigenvalues EBANDS = -2634.01518953
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.27965751 eV
energy without entropy = -448.27528491 energy(sigma->0) = -448.27819997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2482675E+01 (-0.1806572E+01)
number of electron 326.0000071 magnetization
augmentation part 8.9392666 magnetization
Broyden mixing:
rms(total) = 0.99536E+00 rms(broyden)= 0.98948E+00
rms(prec ) = 0.10591E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9394
2.0425 0.9911 0.4349 0.2890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.61892966
-Hartree energ DENC = -37392.27256234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.70543037
PAW double counting = 35207.20010927 -34538.84309423
entropy T*S EENTRO = 0.01628185
eigenvalues EBANDS = -2609.10395089
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79698211 eV
energy without entropy = -445.81326396 energy(sigma->0) = -445.80240939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.7830264E+00 (-0.3791319E+00)
number of electron 326.0000067 magnetization
augmentation part 8.8971685 magnetization
Broyden mixing:
rms(total) = 0.10333E+01 rms(broyden)= 0.10328E+01
rms(prec ) = 0.10969E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8581
1.9698 0.9818 0.4525 0.4432 0.4432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.61892966
-Hartree energ DENC = -37393.02282006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.74098629
PAW double counting = 35319.65259064 -34651.09980422
entropy T*S EENTRO = 0.03334319
eigenvalues EBANDS = -2607.81905546
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.01395576 eV
energy without entropy = -445.04729894 energy(sigma->0) = -445.02507015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.7498193E+00 (-0.1745619E+00)
number of electron 326.0000071 magnetization
augmentation part 9.1228999 magnetization
Broyden mixing:
rms(total) = 0.46391E+00 rms(broyden)= 0.46138E+00
rms(prec ) = 0.49899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8842
1.7832 0.8574 0.8574 0.8720 0.5352 0.3999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.61892966
-Hartree energ DENC = -37391.46161255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.33095193
PAW double counting = 34825.12143161 -34156.28025744
entropy T*S EENTRO = -0.00694271
eigenvalues EBANDS = -2608.46851112
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26413643 eV
energy without entropy = -444.25719372 energy(sigma->0) = -444.26182219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.3204664E+00 (-0.8107422E+00)
number of electron 326.0000068 magnetization
augmentation part 9.3610234 magnetization
Broyden mixing:
rms(total) = 0.63724E+00 rms(broyden)= 0.63190E+00
rms(prec ) = 0.71089E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8710
2.0499 0.7082 0.7082 0.9209 0.9209 0.4692 0.3199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.61892966
-Hartree energ DENC = -37391.05167778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.26824083
PAW double counting = 34392.32650875 -33723.11238533
entropy T*S EENTRO = -0.04120217
eigenvalues EBANDS = -2609.47489102
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.58460285 eV
energy without entropy = -444.54340068 energy(sigma->0) = -444.57086879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.3487704E+00 (-0.1453983E+00)
number of electron 326.0000063 magnetization
augmentation part 8.9894067 magnetization
Broyden mixing:
rms(total) = 0.60147E+00 rms(broyden)= 0.59747E+00
rms(prec ) = 0.64985E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8541
1.9596 0.9933 0.9933 1.0304 0.5330 0.5330 0.4269 0.3632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.61892966
-Hartree energ DENC = -37392.11776950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95895571
PAW double counting = 35065.70430219 -34396.51194907
entropy T*S EENTRO = -0.07380877
eigenvalues EBANDS = -2608.69636688
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23583244 eV
energy without entropy = -444.16202368 energy(sigma->0) = -444.21122952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.2728022E-01 (-0.3410131E+00)
number of electron 326.0000072 magnetization
augmentation part 9.4110906 magnetization
Broyden mixing:
rms(total) = 0.46782E+00 rms(broyden)= 0.46448E+00
rms(prec ) = 0.54793E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8376
2.1456 1.0453 1.0453 0.7828 0.7828 0.4896 0.4896 0.4265 0.3306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.61892966
-Hartree energ DENC = -37394.19329476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.79569455
PAW double counting = 34846.58801371 -34177.25811912
entropy T*S EENTRO = -0.01624397
eigenvalues EBANDS = -2606.62540650
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20855223 eV
energy without entropy = -444.19230826 energy(sigma->0) = -444.20313757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1161858E+00 (-0.1371465E+00)
number of electron 326.0000064 magnetization
augmentation part 9.0679780 magnetization
Broyden mixing:
rms(total) = 0.31371E+00 rms(broyden)= 0.31093E+00
rms(prec ) = 0.33629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8644
1.9311 1.9311 0.7912 0.7912 0.8626 0.6664 0.6664 0.3939 0.3939 0.2164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.61892966
-Hartree energ DENC = -37392.42189071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18784781
PAW double counting = 34994.34731992 -34325.03776431
entropy T*S EENTRO = -0.08651496
eigenvalues EBANDS = -2608.58216809
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09236646 eV
energy without entropy = -444.00585150 energy(sigma->0) = -444.06352814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.9751560E-02 (-0.7627543E-01)
number of electron 326.0000073 magnetization
augmentation part 9.2512493 magnetization
Broyden mixing:
rms(total) = 0.25581E+00 rms(broyden)= 0.25184E+00
rms(prec ) = 0.27311E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8872
2.3709 1.9179 1.0731 0.8171 0.8171 0.7017 0.5419 0.5419 0.4309 0.3320
0.2148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.61892966
-Hartree energ DENC = -37391.94551249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12020823
PAW double counting = 34881.13990007 -34211.69161254
entropy T*S EENTRO = -0.03278737
eigenvalues EBANDS = -2609.19311779
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10211802 eV
energy without entropy = -444.06933065 energy(sigma->0) = -444.09118890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.3021772E-01 (-0.1672338E-01)
number of electron 326.0000068 magnetization
augmentation part 9.2374001 magnetization
Broyden mixing:
rms(total) = 0.18749E+00 rms(broyden)= 0.18525E+00
rms(prec ) = 0.20331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8877
2.4807 1.5166 1.5166 0.8397 0.8397 0.7195 0.7195 0.5322 0.5322 0.4339
0.3111 0.2105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.61892966
-Hartree energ DENC = -37391.15474485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24630431
PAW double counting = 34873.85745472 -34204.37015461
entropy T*S EENTRO = -0.08455909
eigenvalues EBANDS = -2610.06700464
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07190030 eV
energy without entropy = -443.98734121 energy(sigma->0) = -444.04371394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2278305E-02 (-0.2400325E-01)
number of electron 326.0000065 magnetization
augmentation part 9.1248148 magnetization
Broyden mixing:
rms(total) = 0.17175E+00 rms(broyden)= 0.17093E+00
rms(prec ) = 0.18614E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9471
2.4268 2.0262 2.0262 0.7706 0.7706 0.8872 0.8872 0.5375 0.5375 0.5015
0.4097 0.3158 0.2152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.61892966
-Hartree energ DENC = -37390.90351905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35324048
PAW double counting = 34947.82270023 -34278.36306391
entropy T*S EENTRO = -0.07968105
eigenvalues EBANDS = -2610.40465917
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07417860 eV
energy without entropy = -443.99449755 energy(sigma->0) = -444.04761825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.4852248E-02 (-0.5905300E-02)
number of electron 326.0000069 magnetization
augmentation part 9.1766833 magnetization
Broyden mixing:
rms(total) = 0.83124E-01 rms(broyden)= 0.80034E-01
rms(prec ) = 0.85768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9337
2.4697 2.0855 2.0855 0.8007 0.8007 0.8605 0.8605 0.5348 0.5348 0.5447
0.5447 0.4154 0.3203 0.2149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.61892966
-Hartree energ DENC = -37390.84826359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35466261
PAW double counting = 34949.23277177 -34279.76876261
entropy T*S EENTRO = -0.06030099
eigenvalues EBANDS = -2610.48023742
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.06932636 eV
energy without entropy = -444.00902537 energy(sigma->0) = -444.04922603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.6779866E-02 (-0.4440607E-03)
number of electron 326.0000069 magnetization
augmentation part 9.1818005 magnetization
Broyden mixing:
rms(total) = 0.58917E-01 rms(broyden)= 0.58856E-01
rms(prec ) = 0.63120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9629
2.6987 2.1174 2.1174 0.8883 0.8883 0.9117 0.9117 0.6785 0.6785 0.5394
0.5394 0.5288 0.4123 0.3183 0.2150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.61892966
-Hartree energ DENC = -37390.78588128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35857331
PAW double counting = 34935.47073525 -34266.00384817
entropy T*S EENTRO = -0.06433926
eigenvalues EBANDS = -2610.55214994
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07610622 eV
energy without entropy = -444.01176696 energy(sigma->0) = -444.05465980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3636717E-03 (-0.1248977E-03)
number of electron 326.0000068 magnetization
augmentation part 9.1854536 magnetization
Broyden mixing:
rms(total) = 0.33159E-01 rms(broyden)= 0.33056E-01
rms(prec ) = 0.35412E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0079
2.8981 2.3351 2.1716 1.0106 1.0106 0.7480 0.7480 0.9688 0.8265 0.8265
0.5416 0.5416 0.5535 0.4131 0.3185 0.2149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.61892966
-Hartree energ DENC = -37390.52411851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36891310
PAW double counting = 34935.04560288 -34265.57676516
entropy T*S EENTRO = -0.06847535
eigenvalues EBANDS = -2610.82243073
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07646989 eV
energy without entropy = -444.00799455 energy(sigma->0) = -444.05364478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.4239320E-02 (-0.2476453E-03)
number of electron 326.0000068 magnetization
augmentation part 9.1950567 magnetization
Broyden mixing:
rms(total) = 0.17173E-01 rms(broyden)= 0.16674E-01
rms(prec ) = 0.19652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0526
3.2244 2.3829 1.7903 1.7903 1.0287 1.0287 0.9341 0.7560 0.7560 0.8131
0.8131 0.5425 0.5425 0.5458 0.4129 0.3185 0.2149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.61892966
-Hartree energ DENC = -37390.04577514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36240920
PAW double counting = 34916.44882512 -34246.97579632
entropy T*S EENTRO = -0.07291959
eigenvalues EBANDS = -2611.29825635
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08070921 eV
energy without entropy = -444.00778962 energy(sigma->0) = -444.05640268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3129431E-02 (-0.1163316E-03)
number of electron 326.0000068 magnetization
augmentation part 9.1873109 magnetization
Broyden mixing:
rms(total) = 0.71332E-02 rms(broyden)= 0.70237E-02
rms(prec ) = 0.79141E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1178
4.1907 2.4226 2.2867 1.3516 1.3516 0.9984 0.9984 0.7501 0.7501 0.8160
0.8160 0.8075 0.5416 0.5416 0.5510 0.4130 0.3185 0.2149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.61892966
-Hartree energ DENC = -37389.57612601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36222262
PAW double counting = 34913.96046366 -34244.48868163
entropy T*S EENTRO = -0.07242309
eigenvalues EBANDS = -2611.77009807
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08383865 eV
energy without entropy = -444.01141555 energy(sigma->0) = -444.05969762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1947045E-02 (-0.5443400E-04)
number of electron 326.0000068 magnetization
augmentation part 9.1864827 magnetization
Broyden mixing:
rms(total) = 0.16456E-01 rms(broyden)= 0.16197E-01
rms(prec ) = 0.16944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1044
4.2145 2.6274 1.9869 1.4184 1.4184 1.0858 1.0858 0.7552 0.7552 0.8104
0.8104 0.8549 0.5419 0.5419 0.5651 0.5651 0.4130 0.3185 0.2149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.61892966
-Hartree energ DENC = -37389.24060554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36445392
PAW double counting = 34915.42331443 -34245.95553805
entropy T*S EENTRO = -0.07529932
eigenvalues EBANDS = -2612.10291499
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08578569 eV
energy without entropy = -444.01048637 energy(sigma->0) = -444.06068592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.1148987E-03 (-0.4702349E-04)
number of electron 326.0000068 magnetization
augmentation part 9.1942056 magnetization
Broyden mixing:
rms(total) = 0.15911E-01 rms(broyden)= 0.15873E-01
rms(prec ) = 0.17815E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1622
4.7914 2.6964 2.0057 2.0057 1.2754 1.2754 1.0820 0.8638 0.8638 0.7491
0.7491 0.8070 0.8070 0.5418 0.5418 0.6923 0.5494 0.4130 0.3185 0.2149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.61892966
-Hartree energ DENC = -37389.16110523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35758403
PAW double counting = 34913.26520354 -34243.79589115
entropy T*S EENTRO = -0.07451742
eigenvalues EBANDS = -2612.17797824
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08590059 eV
energy without entropy = -444.01138317 energy(sigma->0) = -444.06106145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.4989959E-03 (-0.2422566E-04)
number of electron 326.0000068 magnetization
augmentation part 9.1917111 magnetization
Broyden mixing:
rms(total) = 0.78849E-02 rms(broyden)= 0.77939E-02
rms(prec ) = 0.86897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2158
5.8239 2.6429 2.5370 1.6659 1.6659 1.0113 1.0113 0.7499 0.7499 0.8842
0.8842 0.5419 0.5419 0.9101 0.8631 0.7761 0.7761 0.5501 0.4130 0.3185
0.2149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.61892966
-Hartree energ DENC = -37389.00829654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35835436
PAW double counting = 34917.82873548 -34248.36071987
entropy T*S EENTRO = -0.07322107
eigenvalues EBANDS = -2612.33205580
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08639959 eV
energy without entropy = -444.01317851 energy(sigma->0) = -444.06199256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.3148854E-03 (-0.1698268E-04)
number of electron 326.0000068 magnetization
augmentation part 9.1875127 magnetization
Broyden mixing:
rms(total) = 0.21168E-02 rms(broyden)= 0.20179E-02
rms(prec ) = 0.22774E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2501
6.1356 2.7108 2.7108 1.7880 1.7880 1.1480 1.1480 1.0177 1.0177 0.7513
0.7513 0.8158 0.8158 0.7884 0.7677 0.7677 0.5419 0.5419 0.5500 0.4130
0.3185 0.2149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.61892966
-Hartree energ DENC = -37388.92801231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36082887
PAW double counting = 34922.59197930 -34253.12556451
entropy T*S EENTRO = -0.07326023
eigenvalues EBANDS = -2612.41348945
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08671447 eV
energy without entropy = -444.01345424 energy(sigma->0) = -444.06229439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.1153487E-03 (-0.1291285E-05)
number of electron 326.0000068 magnetization
augmentation part 9.1878170 magnetization
Broyden mixing:
rms(total) = 0.15482E-02 rms(broyden)= 0.15294E-02
rms(prec ) = 0.17040E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3000
6.8178 3.0664 2.4191 1.8008 1.6828 1.6828 1.0669 1.0669 1.1364 1.1364
0.7510 0.7510 0.8321 0.8321 0.5419 0.5419 0.7613 0.7613 0.7541 0.5501
0.4130 0.3185 0.2149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.61892966
-Hartree energ DENC = -37388.90444765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36050222
PAW double counting = 34923.20504674 -34253.73857151
entropy T*S EENTRO = -0.07304880
eigenvalues EBANDS = -2612.43711469
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08682982 eV
energy without entropy = -444.01378102 energy(sigma->0) = -444.06248022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.6980810E-04 (-0.1131308E-05)
number of electron 326.0000068 magnetization
augmentation part 9.1876810 magnetization
Broyden mixing:
rms(total) = 0.13564E-02 rms(broyden)= 0.13536E-02
rms(prec ) = 0.15042E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2922
7.0195 3.1862 2.3039 2.1149 1.7587 1.7587 1.0097 1.0097 0.7512 0.7512
1.0289 1.0289 0.8210 0.8210 0.5419 0.5419 0.7903 0.7903 0.7442 0.7442
0.5500 0.4130 0.3185 0.2149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.61892966
-Hartree energ DENC = -37388.86185720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35925536
PAW double counting = 34921.99351446 -34252.52658135
entropy T*S EENTRO = -0.07315819
eigenvalues EBANDS = -2612.47887658
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08689963 eV
energy without entropy = -444.01374144 energy(sigma->0) = -444.06251356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1773574E-04 (-0.2391072E-06)
number of electron 326.0000068 magnetization
augmentation part 9.1878943 magnetization
Broyden mixing:
rms(total) = 0.10474E-02 rms(broyden)= 0.10471E-02
rms(prec ) = 0.11479E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3315
7.1663 3.3727 2.3585 2.3585 1.7793 1.7793 1.1925 1.1925 1.0506 1.0506
0.7507 0.7507 0.8408 0.8408 0.9744 0.9744 0.5419 0.5419 0.7415 0.7415
0.7923 0.5501 0.4130 0.3185 0.2149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.61892966
-Hartree energ DENC = -37388.84910974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35878632
PAW double counting = 34921.48104162 -34252.01386138
entropy T*S EENTRO = -0.07315101
eigenvalues EBANDS = -2612.49142704
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08691736 eV
energy without entropy = -444.01376636 energy(sigma->0) = -444.06253369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.2483620E-04 (-0.5502514E-06)
number of electron 326.0000068 magnetization
augmentation part 9.1884966 magnetization
Broyden mixing:
rms(total) = 0.80962E-03 rms(broyden)= 0.80382E-03
rms(prec ) = 0.85898E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3388
7.3201 3.5102 2.5336 2.1631 1.7398 1.7398 1.5639 1.3197 1.1150 1.1150
0.7507 0.7507 0.8518 0.8518 0.8981 0.8981 0.5419 0.5419 0.8655 0.7534
0.7534 0.7359 0.5501 0.4130 0.3185 0.2149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.61892966
-Hartree energ DENC = -37388.84183332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35853145
PAW double counting = 34921.08577273 -34251.61828570
entropy T*S EENTRO = -0.07315277
eigenvalues EBANDS = -2612.49877846
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08694220 eV
energy without entropy = -444.01378943 energy(sigma->0) = -444.06255794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1149837E-04 (-0.1692490E-06)
number of electron 326.0000068 magnetization
augmentation part 9.1884391 magnetization
Broyden mixing:
rms(total) = 0.49424E-03 rms(broyden)= 0.49211E-03
rms(prec ) = 0.54053E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3414
7.4442 3.5537 2.4375 2.4375 1.8127 1.8127 1.6981 1.1124 1.1124 0.9794
0.9794 0.7509 0.7509 1.0204 1.0204 0.8276 0.8276 0.5419 0.5419 0.7499
0.7499 0.7805 0.7805 0.5501 0.4130 0.3185 0.2149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.61892966
-Hartree energ DENC = -37388.83408169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35879796
PAW double counting = 34921.10439131 -34251.63692848
entropy T*S EENTRO = -0.07320604
eigenvalues EBANDS = -2612.50673062
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08695370 eV
energy without entropy = -444.01374765 energy(sigma->0) = -444.06255168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4953803E-05 (-0.4155646E-07)
number of electron 326.0000068 magnetization
augmentation part 9.1884391 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22715.61892966
-Hartree energ DENC = -37388.82796061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35879334
PAW double counting = 34920.91767791 -34251.45026083
entropy T*S EENTRO = -0.07322205
eigenvalues EBANDS = -2612.51279028
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08695865 eV
energy without entropy = -444.01373661 energy(sigma->0) = -444.06255130
--------------------------------------------------------------------------------------------------------
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 -89.9252 2 -89.9571 3 -89.9252 4 -89.9274 5 -90.0761
6 -90.0908 7 -89.8090 8 -90.2672 9 -89.8044 10 -90.2593
11 -90.3079 12 -89.9017 13 -89.9303 14 -89.9114 15 -89.9846
16 -90.0821 17 -90.0719 18 -89.9102 19 -90.2552 20 -89.9254
21 -90.2666 22 -89.9243 23 -89.9716 24 -89.9259 25 -89.9246
26 -90.1481 27 -90.0770 28 -89.7748 29 -90.2706 30 -89.7987
31 -90.2601 32 -89.9069 33 -89.9320 34 -89.9077 35 -89.9772
36 -90.0208 37 -90.1427 38 -89.9322 39 -90.2556 40 -89.9393
41 -90.2660 42 -90.2820 43 -76.5961 44 -76.8519 45 -77.0375
46 -77.0388 47 -76.7695 48 -76.5952 49 -77.0386 50 -77.0409
51 -76.5477 52 -76.8091 53 -77.0320 54 -77.0370 55 -76.8312
56 -76.5730 57 -77.0380 58 -77.0348 59 -40.0519 60 -40.3391
61 -40.3703 62 -39.9770 63 -40.4658 64 -40.3664 65 -40.3448
66 -40.3408 67 -39.9627 68 -40.3467 69 -40.3666 70 -39.9980
71 -40.3696 72 -40.3387 73 -37.0633 74 -68.2180 75 -80.6660
76 -80.3065 77 -80.3671 78 -80.9667 79 -77.7420 80 -77.7402
E-fermi : -0.9783 XC(G=0): -5.5458 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1958 2.00000
2 -24.9883 2.00000
3 -24.4394 2.00000
4 -24.4002 2.00000
5 -21.7965 2.00000
6 -21.7790 2.00000
7 -21.7352 2.00000
8 -21.6336 2.00000
9 -21.2466 2.00000
10 -21.2464 2.00000
11 -21.2441 2.00000
12 -21.2429 2.00000
13 -21.0615 2.00000
14 -21.0302 2.00000
15 -20.9043 2.00000
16 -20.8072 2.00000
17 -20.8065 2.00000
18 -20.7468 2.00000
19 -20.6901 2.00000
20 -20.5730 2.00000
21 -20.4756 2.00000
22 -20.4215 2.00000
23 -15.4529 2.00000
24 -12.4361 2.00000
25 -11.7469 2.00000
26 -11.4372 2.00000
27 -11.3596 2.00000
28 -11.0005 2.00000
29 -10.9872 2.00000
30 -10.8032 2.00000
31 -10.6750 2.00000
32 -10.4987 2.00000
33 -10.4753 2.00000
34 -10.3697 2.00000
35 -10.3653 2.00000
36 -10.2610 2.00000
37 -10.2278 2.00000
38 -10.1417 2.00000
39 -10.1150 2.00000
40 -10.1021 2.00000
41 -9.7731 2.00000
42 -9.7216 2.00000
43 -9.7036 2.00000
44 -9.6860 2.00000
45 -9.5561 2.00000
46 -9.3919 2.00000
47 -9.3423 2.00000
48 -9.2290 2.00000
49 -9.1477 2.00000
50 -8.9236 2.00000
51 -8.9055 2.00000
52 -8.7606 2.00000
53 -8.7308 2.00000
54 -8.5286 2.00000
55 -8.3685 2.00000
56 -8.1751 2.00000
57 -8.0697 2.00000
58 -7.9732 2.00000
59 -7.8694 2.00000
60 -7.8560 2.00000
61 -7.7425 2.00000
62 -7.7051 2.00000
63 -7.6317 2.00000
64 -7.5236 2.00000
65 -7.1982 2.00000
66 -7.1075 2.00000
67 -7.0500 2.00000
68 -6.9997 2.00000
69 -6.9505 2.00000
70 -6.9310 2.00000
71 -6.8933 2.00000
72 -6.8284 2.00000
73 -6.8187 2.00000
74 -6.7130 2.00000
75 -6.6552 2.00000
76 -6.5920 2.00000
77 -6.4531 2.00000
78 -6.3515 2.00000
79 -6.3035 2.00000
80 -6.1269 2.00000
81 -5.9823 2.00000
82 -5.8981 2.00000
83 -5.8178 2.00000
84 -5.7818 2.00000
85 -5.7551 2.00000
86 -5.7303 2.00000
87 -5.6580 2.00000
88 -5.6243 2.00000
89 -5.5896 2.00000
90 -5.4840 2.00000
91 -5.3925 2.00000
92 -5.3310 2.00000
93 -5.2067 2.00000
94 -5.1424 2.00000
95 -5.1015 2.00000
96 -5.0643 2.00000
97 -5.0625 2.00000
98 -4.9977 2.00000
99 -4.9204 2.00000
100 -4.8643 2.00000
101 -4.8156 2.00000
102 -4.7885 2.00000
103 -4.7616 2.00000
104 -4.7373 2.00000
105 -4.7018 2.00000
106 -4.6853 2.00000
107 -4.6608 2.00000
108 -4.6035 2.00000
109 -4.5797 2.00000
110 -4.5342 2.00000
111 -4.5096 2.00000
112 -4.4751 2.00000
113 -4.4419 2.00000
114 -4.4372 2.00000
115 -4.3934 2.00000
116 -4.2749 2.00000
117 -4.2398 2.00000
118 -4.1861 2.00000
119 -4.1816 2.00000
120 -4.1130 2.00000
121 -4.0909 2.00000
122 -4.0575 2.00000
123 -3.8204 2.00000
124 -3.8035 2.00000
125 -3.7794 2.00000
126 -3.7669 2.00000
127 -3.6501 2.00000
128 -3.5983 2.00000
129 -3.5602 2.00000
130 -3.5506 2.00000
131 -3.5240 2.00000
132 -3.5103 2.00000
133 -3.2730 2.00000
134 -3.2274 2.00000
135 -2.9783 2.00000
136 -2.7111 2.00000
137 -2.6944 2.00000
138 -2.6228 2.00000
139 -2.5306 2.00000
140 -2.4106 2.00000
141 -2.3955 2.00000
142 -2.3843 2.00000
143 -2.3810 2.00000
144 -2.3645 2.00000
145 -2.3179 2.00000
146 -2.3082 2.00000
147 -2.2932 2.00000
148 -2.2457 2.00000
149 -2.2071 2.00000
150 -2.1684 2.00000
151 -2.0375 2.00000
152 -2.0226 2.00000
153 -1.9858 2.00000
154 -1.9509 2.00000
155 -1.8718 2.00000
156 -1.8121 2.00000
157 -1.7077 2.00000
158 -1.5191 2.00089
159 -1.4475 2.00447
160 -1.2534 2.06525
161 -1.0809 1.75444
162 -1.0425 1.51341
163 -0.9732 0.95686
164 -0.7207 -0.06978
165 0.2319 -0.00000
166 0.5547 -0.00000
167 0.5610 -0.00000
168 0.6257 -0.00000
169 0.6308 -0.00000
170 0.6341 -0.00000
171 0.8148 -0.00000
172 0.8386 -0.00000
173 0.8849 -0.00000
174 0.9200 -0.00000
175 0.9823 -0.00000
176 1.1229 -0.00000
177 1.1415 -0.00000
178 1.2931 -0.00000
179 1.4904 -0.00000
180 1.5186 -0.00000
181 1.6283 -0.00000
182 1.6356 -0.00000
183 1.9936 -0.00000
184 2.0001 -0.00000
185 2.0609 -0.00000
186 2.1409 -0.00000
187 2.1798 -0.00000
188 2.2021 -0.00000
189 2.3252 -0.00000
190 2.3656 -0.00000
191 2.3856 -0.00000
192 2.4068 -0.00000
193 2.4451 -0.00000
194 2.4771 -0.00000
195 2.5063 -0.00000
196 2.7276 -0.00000
197 2.7321 -0.00000
198 2.7910 -0.00000
199 2.9145 -0.00000
200 3.0686 -0.00000
201 3.0935 -0.00000
202 3.1007 -0.00000
203 3.1140 -0.00000
204 3.1245 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1946 2.00000
2 -24.9882 2.00000
3 -24.4386 2.00000
4 -24.3999 2.00000
5 -21.7959 2.00000
6 -21.6223 2.00000
7 -21.6195 2.00000
8 -21.5885 2.00000
9 -21.5862 2.00000
10 -21.4770 2.00000
11 -21.4426 2.00000
12 -20.9283 2.00000
13 -20.9254 2.00000
14 -20.9001 2.00000
15 -20.8891 2.00000
16 -20.8856 2.00000
17 -20.8133 2.00000
18 -20.6946 2.00000
19 -20.6568 2.00000
20 -20.6334 2.00000
21 -20.5539 2.00000
22 -20.4207 2.00000
23 -15.4521 2.00000
24 -11.9078 2.00000
25 -11.9011 2.00000
26 -11.2657 2.00000
27 -11.2614 2.00000
28 -11.0426 2.00000
29 -11.0149 2.00000
30 -10.8983 2.00000
31 -10.8912 2.00000
32 -10.7878 2.00000
33 -10.6916 2.00000
34 -10.5988 2.00000
35 -10.5835 2.00000
36 -10.4123 2.00000
37 -10.3645 2.00000
38 -10.3577 2.00000
39 -10.3174 2.00000
40 -9.7816 2.00000
41 -9.7636 2.00000
42 -9.7394 2.00000
43 -9.6363 2.00000
44 -9.6246 2.00000
45 -9.4784 2.00000
46 -9.4621 2.00000
47 -9.4592 2.00000
48 -9.4157 2.00000
49 -9.3606 2.00000
50 -8.7411 2.00000
51 -8.7376 2.00000
52 -8.6815 2.00000
53 -8.5323 2.00000
54 -8.5213 2.00000
55 -8.4359 2.00000
56 -8.3256 2.00000
57 -8.1077 2.00000
58 -7.8941 2.00000
59 -7.8047 2.00000
60 -7.6140 2.00000
61 -7.6061 2.00000
62 -7.5308 2.00000
63 -7.5084 2.00000
64 -7.3919 2.00000
65 -7.2779 2.00000
66 -7.0268 2.00000
67 -6.9483 2.00000
68 -6.8865 2.00000
69 -6.8034 2.00000
70 -6.7442 2.00000
71 -6.7242 2.00000
72 -6.6618 2.00000
73 -6.5618 2.00000
74 -6.4271 2.00000
75 -6.1916 2.00000
76 -6.0882 2.00000
77 -6.0681 2.00000
78 -6.0337 2.00000
79 -5.9865 2.00000
80 -5.9265 2.00000
81 -5.8631 2.00000
82 -5.8497 2.00000
83 -5.7198 2.00000
84 -5.6852 2.00000
85 -5.6485 2.00000
86 -5.5732 2.00000
87 -5.5365 2.00000
88 -5.5160 2.00000
89 -5.4679 2.00000
90 -5.4401 2.00000
91 -5.4293 2.00000
92 -5.3804 2.00000
93 -5.3164 2.00000
94 -5.2581 2.00000
95 -5.2359 2.00000
96 -5.1692 2.00000
97 -5.0720 2.00000
98 -5.0538 2.00000
99 -5.0065 2.00000
100 -4.9936 2.00000
101 -4.9553 2.00000
102 -4.9369 2.00000
103 -4.9170 2.00000
104 -4.7716 2.00000
105 -4.7463 2.00000
106 -4.7226 2.00000
107 -4.7191 2.00000
108 -4.6909 2.00000
109 -4.6007 2.00000
110 -4.5819 2.00000
111 -4.5667 2.00000
112 -4.4957 2.00000
113 -4.4720 2.00000
114 -4.3951 2.00000
115 -4.3679 2.00000
116 -4.2914 2.00000
117 -4.2739 2.00000
118 -4.2501 2.00000
119 -4.2275 2.00000
120 -4.1268 2.00000
121 -4.1117 2.00000
122 -4.0423 2.00000
123 -3.9976 2.00000
124 -3.9618 2.00000
125 -3.9086 2.00000
126 -3.8947 2.00000
127 -3.8722 2.00000
128 -3.7483 2.00000
129 -3.7095 2.00000
130 -3.5147 2.00000
131 -3.4980 2.00000
132 -3.4240 2.00000
133 -3.4058 2.00000
134 -3.3307 2.00000
135 -3.3243 2.00000
136 -3.1622 2.00000
137 -3.1611 2.00000
138 -3.1487 2.00000
139 -3.0928 2.00000
140 -2.9980 2.00000
141 -2.9550 2.00000
142 -2.9193 2.00000
143 -2.7512 2.00000
144 -2.6808 2.00000
145 -2.4096 2.00000
146 -2.4053 2.00000
147 -2.3796 2.00000
148 -2.2981 2.00000
149 -2.2881 2.00000
150 -2.2327 2.00000
151 -2.2239 2.00000
152 -2.1276 2.00000
153 -2.1147 2.00000
154 -2.0422 2.00000
155 -1.9825 2.00000
156 -1.9704 2.00000
157 -1.9510 2.00000
158 -1.9111 2.00000
159 -1.8986 2.00000
160 -1.7665 2.00000
161 -1.7460 2.00000
162 -1.4451 2.00470
163 -1.0772 1.73419
164 -0.9825 1.03568
165 0.3026 -0.00000
166 0.3151 -0.00000
167 0.7720 -0.00000
168 0.7777 -0.00000
169 1.4598 -0.00000
170 1.4899 -0.00000
171 1.5477 -0.00000
172 1.5535 -0.00000
173 1.5649 -0.00000
174 1.5834 -0.00000
175 1.7158 -0.00000
176 1.7214 -0.00000
177 1.9061 -0.00000
178 1.9197 -0.00000
179 2.1227 -0.00000
180 2.1442 -0.00000
181 2.1741 -0.00000
182 2.1873 -0.00000
183 2.2893 -0.00000
184 2.2928 -0.00000
185 2.3097 -0.00000
186 2.3166 -0.00000
187 2.3341 -0.00000
188 2.3440 -0.00000
189 2.5296 -0.00000
190 2.5317 -0.00000
191 2.5579 -0.00000
192 2.5701 -0.00000
193 2.7368 -0.00000
194 2.7589 -0.00000
195 3.2532 -0.00000
196 3.2599 -0.00000
197 3.3451 -0.00000
198 3.3538 -0.00000
199 3.4148 -0.00000
200 3.4343 -0.00000
201 3.4469 -0.00000
202 3.4590 -0.00000
203 3.5572 -0.00000
204 3.5859 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1953 2.00000
2 -24.9877 2.00000
3 -24.4389 2.00000
4 -24.4000 2.00000
5 -21.7961 2.00000
6 -21.7631 2.00000
7 -21.7520 2.00000
8 -21.6333 2.00000
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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
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Hartree 33133.94670-27899.27154 32153.94955 71.91102 -46.89501 -50.34913
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Total -4.0746124 -18.8498096 -17.7383790 -0.8378651 0.6865088 -0.6434743
in kB -3.1038653 -14.3589781 -13.5123378 -0.6382498 0.5229530 -0.4901712
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
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0.259E+02 0.621E+03 0.502E+02 -.495E+02 -.642E+03 -.564E+02 0.236E+02 0.210E+02 0.616E+01 -.106E-03 0.231E-02 -.533E-05
0.262E+02 0.623E+03 -.500E+02 -.500E+02 -.644E+03 0.564E+02 0.238E+02 0.210E+02 -.644E+01 -.115E-03 0.168E-02 -.415E-03
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0.262E+02 0.624E+03 0.507E+02 -.500E+02 -.645E+03 -.570E+02 0.238E+02 0.209E+02 0.637E+01 -.124E-03 0.141E-02 -.585E-04
0.260E+02 0.620E+03 -.505E+02 -.497E+02 -.640E+03 0.564E+02 0.237E+02 0.207E+02 -.594E+01 -.111E-03 0.200E-02 0.477E-03
0.402E+02 -.859E+02 0.313E+02 -.454E+02 0.869E+02 -.358E+02 0.511E+01 -.946E+00 0.450E+01 0.243E-04 -.848E-03 0.351E-04
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0.419E+02 -.854E+02 -.288E+02 -.470E+02 0.866E+02 0.332E+02 0.512E+01 -.110E+01 -.444E+01 0.651E-04 -.854E-03 -.749E-04
0.489E+02 -.115E+03 -.293E+01 -.550E+02 0.121E+03 0.716E+00 0.589E+01 -.543E+01 0.225E+01 0.215E-04 -.990E-03 0.161E-03
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0.373E+02 -.823E+02 0.300E+02 -.424E+02 0.833E+02 -.344E+02 0.512E+01 -.958E+00 0.441E+01 -.296E-04 -.861E-03 -.310E-04
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.842E+00 -.467E+01 -.500E-04 0.396E-03 -.272E-05
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.878E+00 0.470E+01 -.527E-04 0.293E-03 -.213E-04
0.348E+02 -.852E+02 -.333E+02 -.399E+02 0.863E+02 0.378E+02 0.506E+01 -.102E+01 -.447E+01 0.880E-04 -.849E-03 -.108E-03
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.871E+00 -.469E+01 -.404E-04 0.276E-03 -.661E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.848E+00 0.465E+01 -.559E-04 0.384E-03 0.996E-04
0.702E+01 -.630E+02 -.451E+01 -.641E+01 0.594E+02 0.344E+01 -.821E+00 0.499E+01 0.134E+01 -.742E-03 -.791E-03 0.986E-03
0.181E+02 -.486E+03 -.306E+02 -.202E+02 0.497E+03 0.326E+02 0.228E+01 -.106E+02 -.202E+01 -.196E-02 -.810E-02 0.261E-02
-.213E+03 -.754E+03 -.730E+02 0.256E+03 0.767E+03 0.665E+02 -.427E+02 -.136E+02 0.646E+01 0.217E-02 -.647E-02 0.228E-02
-.136E+01 -.755E+03 0.351E+03 0.890E+01 0.772E+03 -.396E+03 -.763E+01 -.173E+02 0.452E+02 -.300E-02 -.819E-02 -.304E-02
0.476E+02 -.781E+03 -.336E+03 -.585E+02 0.797E+03 0.380E+03 0.109E+02 -.163E+02 -.438E+02 0.552E-03 -.575E-02 0.253E-02
0.194E+03 -.743E+03 0.380E+02 -.234E+03 0.754E+03 -.290E+02 0.395E+02 -.117E+02 -.910E+01 -.124E-02 -.655E-02 -.587E-03
0.874E+02 -.858E+03 -.125E+03 -.924E+02 0.898E+03 0.133E+03 0.481E+01 -.404E+02 -.775E+01 -.361E-02 0.249E-02 0.562E-02
-.160E+03 -.812E+03 0.220E+03 0.163E+03 0.816E+03 -.222E+03 -.229E+01 -.498E+01 0.267E+01 0.231E-02 -.265E-02 -.279E-02
-----------------------------------------------------------------------------------------------
-.723E+02 0.499E+02 0.208E+02 0.568E-13 -.114E-11 0.000E+00 0.724E+02 -.498E+02 -.209E+02 -.719E-02 -.773E-01 0.877E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50092 7.77851 0.68199 -0.000829 -0.004175 0.001544
6.50376 9.75387 4.81790 0.009673 -0.004908 0.008304
0.75313 7.77522 2.09151 0.000507 0.003495 0.002990
0.75451 9.70365 3.44494 0.005433 -0.000017 -0.003397
6.55724 13.71041 4.73288 0.008605 0.024436 0.030108
0.79418 13.61048 3.33006 0.029532 0.026461 0.006898
6.50320 11.60723 0.71012 0.030229 0.047855 -0.050908
6.47467 5.80759 4.79209 0.001648 -0.002040 -0.000174
0.76105 11.60769 2.08910 0.013292 0.009512 0.025398
0.72651 5.78871 3.40211 0.002128 -0.001798 -0.002969
2.56511 16.68477 5.70454 0.103877 0.001911 -0.436536
6.50376 7.79210 6.11765 -0.000322 0.003749 -0.001839
6.50672 9.71628 10.17614 -0.004171 -0.016033 0.003090
0.75570 7.80328 7.51979 0.004284 0.006935 -0.004544
0.76202 9.78109 8.80634 0.001964 0.038992 -0.019305
6.50534 13.60479 10.28819 0.023099 0.048459 -0.026696
0.76035 13.72269 8.91832 0.057939 -0.094047 0.035943
6.51402 11.75184 6.08796 0.003975 -0.002891 0.040847
6.47511 5.78745 10.21646 -0.000943 -0.001852 0.003903
0.75921 11.77772 7.50934 0.008024 0.027211 0.018573
0.72806 5.80987 8.83059 0.000714 -0.008296 0.003118
2.66930 7.77762 0.68254 0.001112 0.000129 0.002352
2.67474 9.74826 4.81258 -0.011951 0.041852 0.022912
4.58541 7.77875 2.09096 -0.001634 -0.013947 -0.002532
4.59209 9.70459 3.44537 -0.009751 0.000780 -0.004242
2.71570 13.69622 4.71715 -0.018363 -0.194834 -0.106331
4.64260 13.63783 3.34490 -0.027884 0.009425 -0.002818
2.68709 11.60700 0.72167 -0.017639 -0.002617 -0.019301
2.64312 5.80152 4.79062 0.001372 0.000089 -0.002176
4.60196 11.62189 2.11076 -0.003622 0.006504 -0.008075
4.55905 5.79186 3.40153 0.002427 -0.004757 0.000512
2.66956 7.78648 6.11623 0.004730 0.023053 -0.006722
2.67854 9.71842 10.18168 -0.000867 -0.011036 -0.001546
4.58637 7.79712 7.51560 0.000310 0.007242 0.005060
4.59224 9.77185 8.80280 -0.005873 0.002064 0.000128
2.66970 13.59340 10.30548 0.039260 0.013996 0.036127
4.57309 13.68764 8.91175 -0.011015 0.003962 0.013473
2.67966 11.74374 6.09690 -0.014546 0.070641 -0.000964
2.64319 5.78683 10.21754 0.003961 -0.004938 0.000471
4.59922 11.75955 7.50520 -0.019570 0.016176 -0.008318
4.55886 5.80623 8.83038 0.001502 -0.002823 -0.000842
4.60495 16.73355 8.01655 0.165032 -0.228576 0.082453
2.74096 15.05425 5.61820 -0.157272 -0.311334 0.152664
0.85673 14.93022 2.29170 -0.010567 -0.010313 0.013439
2.55854 4.50425 5.86494 0.004673 0.004141 0.002550
0.64065 4.48111 2.34005 0.004659 -0.000786 -0.000186
2.77679 14.90964 0.50407 -0.010039 -0.024276 -0.000500
0.98441 15.17408 8.17466 0.054621 -0.116312 0.003789
2.55722 4.48219 0.44568 0.004598 -0.000226 0.000721
0.64297 4.52396 7.74298 0.004487 -0.003079 -0.001332
6.53504 15.04939 5.69939 -0.004569 -0.131559 0.002899
4.70633 14.93640 2.28686 0.018932 -0.003207 -0.008541
6.38909 4.51179 5.86816 0.003638 0.000508 0.001338
4.47458 4.48452 2.33914 0.004226 -0.000244 0.000081
6.60485 14.92634 0.48226 0.003936 0.004537 -0.000333
4.55101 15.08164 8.05691 0.034116 -0.048353 0.018679
6.38997 4.48324 0.44507 0.004092 -0.000874 -0.000041
4.47348 4.51815 7.74519 0.005076 -0.001158 -0.000834
0.09305 15.03284 1.63889 -0.013324 -0.001533 -0.001287
7.15003 4.42579 6.51961 -0.000867 -0.004097 -0.002667
1.39995 4.38987 1.68914 -0.002370 -0.004135 0.002029
2.01001 15.03402 1.14926 0.009036 0.021958 0.008965
0.27147 15.78623 7.91852 -0.189350 0.086206 0.043305
7.14862 4.39251 1.09705 -0.001624 -0.004077 -0.003032
1.40530 4.43254 7.09400 -0.000519 -0.007028 0.000067
7.23006 15.73958 5.65662 -0.021164 0.112971 -0.065117
3.93457 15.04052 1.64138 -0.011426 0.010317 0.020546
3.31862 4.41751 6.51697 0.000539 -0.002836 -0.001922
5.23319 4.39322 1.68730 -0.002026 -0.002660 0.003466
5.84276 15.04076 1.13625 -0.028910 0.028725 0.021431
3.31648 4.39182 1.09678 -0.001558 -0.003751 -0.001604
5.23528 4.43014 7.09496 -0.000462 -0.006312 0.001170
3.36766 18.83204 7.06420 -0.208514 1.315788 0.276951
3.55181 17.32810 6.86935 0.232029 0.438582 -0.036448
6.15448 17.09087 7.81482 0.079190 0.027518 -0.041847
2.76817 17.17646 4.20989 -0.094213 0.139438 -0.168779
4.25700 17.22818 9.49325 -0.014412 0.039078 0.022049
0.99183 16.92982 6.01110 -0.020496 0.006484 -0.095485
3.21793 19.81838 7.30110 -0.177748 -0.667647 0.198068
4.52822 18.91855 5.51285 0.127933 -0.715797 0.001778
-----------------------------------------------------------------------------------
total drift: 0.011387 0.005058 -0.007806
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.0869586519 eV
energy without entropy= -444.0137366067 energy(sigma->0) = -444.06255130
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.725 0.925 0.057 1.706
2 0.723 0.927 0.061 1.711
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.705 0.921 0.165 1.792
6 0.711 0.921 0.152 1.784
7 0.726 0.938 0.059 1.723
8 0.706 0.915 0.149 1.770
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.149 1.771
11 0.629 0.962 0.492 2.082
12 0.725 0.926 0.057 1.708
13 0.723 0.932 0.062 1.717
14 0.725 0.924 0.057 1.707
15 0.724 0.921 0.060 1.705
16 0.712 0.920 0.152 1.784
17 0.706 0.919 0.167 1.792
18 0.726 0.918 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.911 0.054 1.693
21 0.706 0.915 0.149 1.771
22 0.725 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.725 0.925 0.057 1.706
25 0.723 0.933 0.063 1.719
26 0.704 0.918 0.176 1.798
27 0.712 0.919 0.153 1.784
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.149 1.770
30 0.726 0.938 0.059 1.723
31 0.706 0.916 0.149 1.771
32 0.725 0.925 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.707
36 0.712 0.924 0.153 1.789
37 0.704 0.917 0.173 1.794
38 0.726 0.915 0.055 1.696
39 0.706 0.917 0.149 1.772
40 0.726 0.916 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.627 0.956 0.489 2.071
43 1.237 2.977 0.005 4.220
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.244 2.947 0.010 4.201
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.943 0.010 4.197
52 1.247 2.937 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.192
56 1.237 2.968 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 0.137 0.006 0.000 0.143
63 0.148 0.006 0.000 0.154
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
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 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.121 0.006 0.000 0.127
74 0.993 2.136 0.006 3.136
75 1.472 3.754 0.005 5.232
76 1.475 3.752 0.006 5.233
77 1.474 3.750 0.006 5.230
78 1.472 3.755 0.005 5.232
79 1.475 3.713 0.005 5.194
80 1.495 3.571 0.000 5.067
--------------------------------------------------
tot 61.82 110.40 5.04 177.26
total amount of memory used by VASP MPI-rank0 810206. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9191. 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): 825.623
User time (sec): 823.575
System time (sec): 2.048
Elapsed time (sec): 825.689
Maximum memory used (kb): 1590888.
Average memory used (kb): N/A
Minor page faults: 181534
Major page faults: 0
Voluntary context switches: 8606