./iterations/neb0_image07_iter31_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 15:09:41
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.099 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.36 23 2.36
5 0.858 0.542 0.437- 51 1.66 6 2.36 27 2.37 18 2.38
6 0.104 0.538 0.307- 44 1.68 9 2.36 5 2.36 26 2.37
7 0.848 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.192- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.338 0.661 0.520- 76 1.59 43 1.65 78 1.68 74 1.72 80 1.96
12 0.850 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 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.851 0.537 0.950- 55 1.68 7 2.35 17 2.36 37 2.37
17 0.101 0.542 0.824- 48 1.65 16 2.36 36 2.37 20 2.40
18 0.851 0.464 0.561- 2 2.36 5 2.38 20 2.38 40 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.466 0.692- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 25 2.35 32 2.36 4 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.355 0.542 0.435- 43 1.63 27 2.35 6 2.37 38 2.40
27 0.607 0.540 0.310- 52 1.68 26 2.35 5 2.37 30 2.37
28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.460 0.197- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 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 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.350 0.537 0.952- 47 1.68 28 2.34 37 2.36 17 2.37
37 0.599 0.540 0.823- 56 1.65 36 2.36 16 2.37 40 2.38
38 0.351 0.464 0.562- 23 2.38 40 2.38 20 2.38 26 2.40
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.692- 35 2.37 38 2.38 37 2.38 18 2.38
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.599 0.660 0.744- 77 1.59 75 1.59 56 1.63 74 1.71
43 0.362 0.596 0.514- 26 1.63 11 1.65
44 0.112 0.590 0.210- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.046- 62 1.01 36 1.68
48 0.126 0.603 0.776- 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 0.863 0.593 0.534- 66 0.98 5 1.66
52 0.614 0.591 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.597 0.596 0.745- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.074 0.624 0.711- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.947 0.621 0.526- 51 0.98
67 0.514 0.594 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.439 0.751 0.653- 79 0.98
74 0.450 0.686 0.644- 42 1.71 11 1.72
75 0.794 0.679 0.720- 42 1.59
76 0.292 0.677 0.382- 11 1.59
77 0.548 0.680 0.878- 42 1.59
78 0.134 0.667 0.574- 11 1.68
79 0.434 0.789 0.661- 73 0.98
80 0.569 0.692 0.489- 11 1.96
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)
0.849077970 0.307643180 0.062752060
0.849634720 0.385220180 0.444489080
0.099003370 0.307368750 0.192659690
0.098965710 0.383477730 0.317559010
0.857532080 0.541721950 0.437477670
0.103849750 0.537794620 0.306952440
0.848082200 0.458861030 0.066102750
0.845444940 0.229723390 0.442130270
0.099537240 0.458631390 0.192451610
0.095249830 0.228980330 0.313832470
0.338280540 0.660950530 0.519697530
0.849545310 0.307969850 0.564882920
0.849416640 0.384312620 0.939218080
0.099294610 0.308944170 0.694289690
0.100039500 0.387327710 0.813004790
0.850786520 0.537113020 0.949702250
0.100709740 0.541996880 0.823731470
0.850892310 0.464202590 0.560896400
0.845466290 0.228984420 0.942587330
0.100144510 0.465952730 0.691691120
0.095598540 0.230052840 0.814934920
0.349106930 0.307631990 0.062834300
0.349632940 0.385116490 0.443624020
0.599150870 0.307789820 0.192655260
0.600205720 0.383729750 0.318098110
0.354726040 0.542008080 0.434556610
0.606536330 0.539882010 0.310391940
0.352519850 0.458843020 0.067850620
0.345245510 0.229478820 0.441948170
0.601752230 0.459972140 0.196762570
0.595401640 0.229359820 0.313927170
0.348833140 0.307793620 0.564691980
0.350426480 0.384471230 0.939830110
0.599131580 0.308375390 0.693561240
0.599872280 0.386436430 0.812205010
0.350224830 0.536829680 0.951663420
0.599173250 0.539940430 0.823294050
0.350693660 0.464364250 0.561714970
0.345570230 0.228973730 0.942712020
0.601102660 0.464644670 0.691749720
0.595456940 0.229697110 0.814744020
0.598865690 0.660057130 0.744113900
0.361510670 0.596364940 0.514457450
0.112216330 0.589590260 0.210059420
0.334468760 0.178025890 0.540638680
0.084141210 0.177232890 0.215977820
0.364011270 0.589097790 0.046462850
0.125589590 0.603249480 0.775972810
0.334323190 0.177403950 0.041042970
0.084495150 0.179371560 0.714133640
0.862567450 0.592567470 0.534082540
0.614436720 0.591080060 0.212066460
0.834230950 0.178350120 0.541016640
0.584551510 0.177664250 0.215918920
0.861799900 0.589762860 0.043738240
0.596813680 0.595615930 0.744736660
0.834429980 0.177418780 0.040912250
0.584336720 0.178817060 0.714499450
0.012536730 0.593744740 0.149932610
0.933427780 0.175151520 0.601251230
0.183155020 0.173753800 0.155825950
0.263332430 0.593757760 0.105857370
0.073915880 0.624071860 0.710697630
0.933398520 0.173895640 0.101108530
0.184013900 0.175706130 0.654304140
0.946602530 0.621395760 0.525769220
0.514288440 0.594446970 0.151643610
0.433541360 0.174685060 0.600895590
0.683507550 0.174121220 0.155730750
0.763001110 0.594087590 0.104710390
0.433347290 0.173985380 0.101214070
0.683683110 0.175418020 0.654431430
0.438603960 0.750848780 0.653042190
0.449972940 0.686189690 0.643923030
0.794086530 0.678929090 0.719972970
0.291885200 0.677472500 0.381673840
0.547792800 0.680287830 0.878333370
0.134342320 0.667246030 0.573604920
0.434440010 0.789366400 0.661406660
0.569063080 0.691633690 0.489232270
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)
0.84907797 0.30764318 0.06275206
0.84963472 0.38522018 0.44448908
0.09900337 0.30736875 0.19265969
0.09896571 0.38347773 0.31755901
0.85753208 0.54172195 0.43747767
0.10384975 0.53779462 0.30695244
0.84808220 0.45886103 0.06610275
0.84544494 0.22972339 0.44213027
0.09953724 0.45863139 0.19245161
0.09524983 0.22898033 0.31383247
0.33828054 0.66095053 0.51969753
0.84954531 0.30796985 0.56488292
0.84941664 0.38431262 0.93921808
0.09929461 0.30894417 0.69428969
0.10003950 0.38732771 0.81300479
0.85078652 0.53711302 0.94970225
0.10070974 0.54199688 0.82373147
0.85089231 0.46420259 0.56089640
0.84546629 0.22898442 0.94258733
0.10014451 0.46595273 0.69169112
0.09559854 0.23005284 0.81493492
0.34910693 0.30763199 0.06283430
0.34963294 0.38511649 0.44362402
0.59915087 0.30778982 0.19265526
0.60020572 0.38372975 0.31809811
0.35472604 0.54200808 0.43455661
0.60653633 0.53988201 0.31039194
0.35251985 0.45884302 0.06785062
0.34524551 0.22947882 0.44194817
0.60175223 0.45997214 0.19676257
0.59540164 0.22935982 0.31392717
0.34883314 0.30779362 0.56469198
0.35042648 0.38447123 0.93983011
0.59913158 0.30837539 0.69356124
0.59987228 0.38643643 0.81220501
0.35022483 0.53682968 0.95166342
0.59917325 0.53994043 0.82329405
0.35069366 0.46436425 0.56171497
0.34557023 0.22897373 0.94271202
0.60110266 0.46464467 0.69174972
0.59545694 0.22969711 0.81474402
0.59886569 0.66005713 0.74411390
0.36151067 0.59636494 0.51445745
0.11221633 0.58959026 0.21005942
0.33446876 0.17802589 0.54063868
0.08414121 0.17723289 0.21597782
0.36401127 0.58909779 0.04646285
0.12558959 0.60324948 0.77597281
0.33432319 0.17740395 0.04104297
0.08449515 0.17937156 0.71413364
0.86256745 0.59256747 0.53408254
0.61443672 0.59108006 0.21206646
0.83423095 0.17835012 0.54101664
0.58455151 0.17766425 0.21591892
0.86179990 0.58976286 0.04373824
0.59681368 0.59561593 0.74473666
0.83442998 0.17741878 0.04091225
0.58433672 0.17881706 0.71449945
0.01253673 0.59374474 0.14993261
0.93342778 0.17515152 0.60125123
0.18315502 0.17375380 0.15582595
0.26333243 0.59375776 0.10585737
0.07391588 0.62407186 0.71069763
0.93339852 0.17389564 0.10110853
0.18401390 0.17570613 0.65430414
0.94660253 0.62139576 0.52576922
0.51428844 0.59444697 0.15164361
0.43354136 0.17468506 0.60089559
0.68350755 0.17412122 0.15573075
0.76300111 0.59408759 0.10471039
0.43334729 0.17398538 0.10121407
0.68368311 0.17541802 0.65443143
0.43860396 0.75084878 0.65304219
0.44997294 0.68618969 0.64392303
0.79408653 0.67892909 0.71997297
0.29188520 0.67747250 0.38167384
0.54779280 0.68028783 0.87833337
0.13434232 0.66724603 0.57360492
0.43444001 0.78936640 0.66140666
0.56906308 0.69163369 0.48923227
position of ions in cartesian coordinates (Angst):
6.50656939 7.79143271 0.68006039
6.51083582 9.75616332 4.81704373
0.75867272 7.78448244 2.08790315
0.75838413 9.71203369 3.44146956
6.57135408 13.71975845 4.74105925
0.79581102 13.62029411 3.32652340
6.49893871 11.62120622 0.71637269
6.47872912 5.81802052 4.79148069
0.76276382 11.61539031 2.08564813
0.72990897 5.79920163 3.40108407
2.59227761 16.73936531 5.63209725
6.51015067 7.79970602 6.12178307
6.50916465 9.73317828 10.17855053
0.76090453 7.82438184 7.52419789
0.76661269 9.80953905 8.81074429
6.51966218 13.60303177 10.29217021
0.77174881 13.72672138 8.92699211
6.52047286 11.75648763 6.07858012
6.47889273 5.79930522 10.21506397
0.76741739 11.80081203 7.49603651
0.73258117 5.82636424 8.83166161
2.67524132 7.79114931 0.68095165
2.67927218 9.75353725 4.80766885
4.59135303 7.79514654 2.08785514
4.59943645 9.71841639 3.44731192
2.71830112 13.72700504 4.70940297
4.64794855 13.67315976 3.36379816
2.70139486 11.62075009 0.73531481
2.64565087 5.81182649 4.78950722
4.61128751 11.64934641 2.13236713
4.56262231 5.80881267 3.40211036
2.67314324 7.79524278 6.11971381
2.68535316 9.73719527 10.18518326
4.59120521 7.80997680 7.51630348
4.59688127 9.78696631 8.80207687
2.68380789 13.59585584 10.31342392
4.59152453 13.67463932 8.92225168
2.68740059 11.76058187 6.08745118
2.64813923 5.79903448 10.21641527
4.60630979 11.76768384 7.49667157
4.56304608 5.81735495 8.82959278
4.58916767 16.71673889 8.06415580
2.77029242 15.10365774 5.57530914
0.85992496 14.93208084 2.27646855
2.56306755 4.50871930 5.85904194
0.64478251 4.48863562 2.34060779
2.78945476 14.91960845 0.50352999
0.96240559 15.27801698 8.40941909
2.56195204 4.49296792 0.44479334
0.64749478 4.54280000 7.73925193
6.60994063 15.00748226 5.78799135
4.70849003 14.96981182 2.29821936
6.39279519 4.51693081 5.86313799
4.47947668 4.49956033 2.33996947
6.60405881 14.93645214 0.47400268
4.57344291 15.08468817 8.07090482
6.39432038 4.49334351 0.44337669
4.47783072 4.52875662 7.74321631
0.09607022 15.03729803 1.62485868
7.15295042 4.43592243 6.51591590
1.40353523 4.40052349 1.68872633
2.01794274 15.03762778 1.14720384
0.56642478 15.80536874 7.70201500
7.15272620 4.40411576 1.09573943
1.41011692 4.44996859 7.09086408
7.25390985 15.73759330 5.69789774
3.94104374 15.05508285 1.64340123
3.32227080 4.42410877 6.51206174
5.23778671 4.40982884 1.68769463
5.84695381 15.04598112 1.13477372
3.32078362 4.40638853 1.09688319
5.23913204 4.44267186 7.09224356
3.36106601 19.01614637 7.07718800
3.44818764 17.37857733 6.97836130
6.08516449 17.19469392 7.80253427
2.23674548 17.15780403 4.13629864
4.19779101 17.22910564 9.51872710
1.02947863 16.89880640 6.21630566
3.32915724 19.99165132 7.16783594
4.36078729 17.51645316 5.30193731
--------------------------------------------------------------------------------------------------------
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 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. 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 2352
Maximum index for augmentation-charges 4211 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2102591E+04 (-0.1160373E+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 = 23615.63746830
-Hartree energ DENC = -37791.08410880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16235859
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01293858
eigenvalues EBANDS = -532.22478992
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.59121964 eV
energy without entropy = 2102.57828106 energy(sigma->0) = 2102.58690678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2241102E+04 (-0.2152350E+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 = 23615.63746830
-Hartree energ DENC = -37791.08410880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16235859
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01341310
eigenvalues EBANDS = -2773.32744774
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.51096366 eV
energy without entropy = -138.52437676 energy(sigma->0) = -138.51543469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3261015E+03 (-0.3212860E+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 = 23615.63746830
-Hartree energ DENC = -37791.08410880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16235859
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03016002
eigenvalues EBANDS = -3099.38536085
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.61244990 eV
energy without entropy = -464.58228987 energy(sigma->0) = -464.60239655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1270837E+02 (-0.1266136E+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 = 23615.63746830
-Hartree energ DENC = -37791.08410880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16235859
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03068694
eigenvalues EBANDS = -3112.09320570
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.32082166 eV
energy without entropy = -477.29013472 energy(sigma->0) = -477.31059268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4789173E+00 (-0.4786362E+00)
number of electron 325.9999931 magnetization
augmentation part 12.2463198 magnetization
Broyden mixing:
rms(total) = 0.42964E+01 rms(broyden)= 0.42931E+01
rms(prec ) = 0.44905E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23615.63746830
-Hartree energ DENC = -37791.08410880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16235859
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03072964
eigenvalues EBANDS = -3112.57208029
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.79973896 eV
energy without entropy = -477.76900931 energy(sigma->0) = -477.78949574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2939749E+02 (-0.1479893E+02)
number of electron 325.9999939 magnetization
augmentation part 9.3709824 magnetization
Broyden mixing:
rms(total) = 0.27212E+01 rms(broyden)= 0.27187E+01
rms(prec ) = 0.27728E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8989
0.8989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23615.63746830
-Hartree energ DENC = -38199.55250639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.66751949
PAW double counting = 19913.72165930 -19244.86251255
entropy T*S EENTRO = 0.04654822
eigenvalues EBANDS = -2694.94230367
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.40225310 eV
energy without entropy = -448.44880133 energy(sigma->0) = -448.41776918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.2678000E+01 (-0.2427502E+01)
number of electron 325.9999946 magnetization
augmentation part 8.8834673 magnetization
Broyden mixing:
rms(total) = 0.12500E+01 rms(broyden)= 0.12498E+01
rms(prec ) = 0.12793E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0958
1.0958 1.0958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23615.63746830
-Hartree energ DENC = -38241.13967953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.39635738
PAW double counting = 26868.10288930 -26199.03733749
entropy T*S EENTRO = -0.02430987
eigenvalues EBANDS = -2654.54151525
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72425294 eV
energy without entropy = -445.69994307 energy(sigma->0) = -445.71614965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.9165136E-01 (-0.8257171E+00)
number of electron 325.9999948 magnetization
augmentation part 9.4704612 magnetization
Broyden mixing:
rms(total) = 0.95225E+00 rms(broyden)= 0.94816E+00
rms(prec ) = 0.10619E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0663
1.6125 0.7932 0.7932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23615.63746830
-Hartree energ DENC = -38248.33175691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.09292783
PAW double counting = 30800.98767589 -30131.31652371
entropy T*S EENTRO = -0.00239882
eigenvalues EBANDS = -2649.76517108
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81590430 eV
energy without entropy = -445.81350548 energy(sigma->0) = -445.81510469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) :-0.9027069E+00 (-0.8768393E+00)
number of electron 325.9999943 magnetization
augmentation part 9.0638177 magnetization
Broyden mixing:
rms(total) = 0.71122E+00 rms(broyden)= 0.70503E+00
rms(prec ) = 0.77043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0912
2.1720 0.9002 0.9002 0.3924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23615.63746830
-Hartree energ DENC = -38277.27005124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.10615566
PAW double counting = 32755.83439269 -32086.59301583
entropy T*S EENTRO = 0.00501726
eigenvalues EBANDS = -2624.32045226
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.71861121 eV
energy without entropy = -446.72362847 energy(sigma->0) = -446.72028363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.4281714E+00 (-0.1167331E+00)
number of electron 325.9999943 magnetization
augmentation part 9.0198421 magnetization
Broyden mixing:
rms(total) = 0.59976E+00 rms(broyden)= 0.59952E+00
rms(prec ) = 0.66847E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1275
2.3004 1.0666 1.0666 0.6020 0.6020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23615.63746830
-Hartree energ DENC = -38301.31763329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32108848
PAW double counting = 34629.28445051 -33960.10449472
entropy T*S EENTRO = 0.00356516
eigenvalues EBANDS = -2601.99675845
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.29043981 eV
energy without entropy = -446.29400498 energy(sigma->0) = -446.29162820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) : 0.9326654E+00 (-0.1003362E+00)
number of electron 325.9999943 magnetization
augmentation part 9.0562327 magnetization
Broyden mixing:
rms(total) = 0.39916E+00 rms(broyden)= 0.39907E+00
rms(prec ) = 0.45708E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0829
2.4123 1.1228 1.1228 0.6991 0.6991 0.4415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23615.63746830
-Hartree energ DENC = -38302.65036121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40035482
PAW double counting = 34637.35762606 -33967.87170085
entropy T*S EENTRO = 0.01129000
eigenvalues EBANDS = -2600.12432575
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35777441 eV
energy without entropy = -445.36906441 energy(sigma->0) = -445.36153775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.1699594E+00 (-0.9475276E-01)
number of electron 325.9999944 magnetization
augmentation part 9.1807142 magnetization
Broyden mixing:
rms(total) = 0.96234E-01 rms(broyden)= 0.92732E-01
rms(prec ) = 0.10472E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0812
2.4468 1.2844 0.7531 0.7531 0.9108 0.9108 0.5092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23615.63746830
-Hartree energ DENC = -38305.06602723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48702135
PAW double counting = 34669.40804103 -33999.83647493
entropy T*S EENTRO = -0.02488159
eigenvalues EBANDS = -2597.67483615
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.18781502 eV
energy without entropy = -445.16293343 energy(sigma->0) = -445.17952115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2208750E-01 (-0.6294654E-02)
number of electron 325.9999944 magnetization
augmentation part 9.1912667 magnetization
Broyden mixing:
rms(total) = 0.89508E-01 rms(broyden)= 0.89403E-01
rms(prec ) = 0.10198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0884
2.4711 1.5243 0.9548 0.9548 0.8229 0.8229 0.7002 0.4563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23615.63746830
-Hartree energ DENC = -38306.53499932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64054830
PAW double counting = 34707.69175818 -34038.12449631
entropy T*S EENTRO = -0.02452900
eigenvalues EBANDS = -2596.37752687
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.20990251 eV
energy without entropy = -445.18537351 energy(sigma->0) = -445.20172618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.9338627E-03 (-0.1434855E-02)
number of electron 325.9999944 magnetization
augmentation part 9.1907172 magnetization
Broyden mixing:
rms(total) = 0.41967E-01 rms(broyden)= 0.41640E-01
rms(prec ) = 0.48548E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1846
2.5981 2.2246 1.0860 1.0860 0.8158 0.8158 0.7790 0.7790 0.4767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23615.63746830
-Hartree energ DENC = -38308.82925313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79473662
PAW double counting = 34768.73411846 -34099.19404504
entropy T*S EENTRO = -0.03417889
eigenvalues EBANDS = -2594.19968917
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.20896865 eV
energy without entropy = -445.17478977 energy(sigma->0) = -445.19757569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1300649E-01 (-0.1908368E-02)
number of electron 325.9999944 magnetization
augmentation part 9.1605323 magnetization
Broyden mixing:
rms(total) = 0.99475E-01 rms(broyden)= 0.99386E-01
rms(prec ) = 0.11399E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1836
2.6029 2.6029 1.0885 1.0885 0.8553 0.8553 0.8478 0.7125 0.7125 0.4694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23615.63746830
-Hartree energ DENC = -38311.26180009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96034161
PAW double counting = 34798.32832305 -34128.79773628
entropy T*S EENTRO = -0.02360403
eigenvalues EBANDS = -2591.94684191
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22197514 eV
energy without entropy = -445.19837111 energy(sigma->0) = -445.21410713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.7331904E-02 (-0.6672463E-03)
number of electron 325.9999944 magnetization
augmentation part 9.2065161 magnetization
Broyden mixing:
rms(total) = 0.30787E-01 rms(broyden)= 0.28903E-01
rms(prec ) = 0.33189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1397
2.4976 2.4976 1.0625 1.0625 0.8206 0.8206 1.0668 1.0031 0.7526 0.5141
0.4393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23615.63746830
-Hartree energ DENC = -38311.48468818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92363543
PAW double counting = 34745.04141953 -34075.47767077
entropy T*S EENTRO = -0.04649288
eigenvalues EBANDS = -2591.69018887
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.21464323 eV
energy without entropy = -445.16815035 energy(sigma->0) = -445.19914561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.4738097E-02 (-0.8906406E-03)
number of electron 325.9999945 magnetization
augmentation part 9.2305142 magnetization
Broyden mixing:
rms(total) = 0.68824E-01 rms(broyden)= 0.68566E-01
rms(prec ) = 0.78578E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0655
2.4909 2.4909 1.0654 1.0654 1.0759 1.0256 0.8267 0.8267 0.6963 0.5756
0.4562 0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23615.63746830
-Hartree energ DENC = -38311.47034498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89722477
PAW double counting = 34713.39598022 -34043.81432191
entropy T*S EENTRO = -0.05361254
eigenvalues EBANDS = -2591.69364939
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.21938133 eV
energy without entropy = -445.16576879 energy(sigma->0) = -445.20151048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.8419561E-03 (-0.7602396E-04)
number of electron 325.9999945 magnetization
augmentation part 9.2330266 magnetization
Broyden mixing:
rms(total) = 0.69227E-01 rms(broyden)= 0.69216E-01
rms(prec ) = 0.79306E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9924
2.6697 2.2532 1.0265 1.0265 1.0352 1.0352 0.8317 0.8317 0.6363 0.4676
0.5067 0.5067 0.0737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23615.63746830
-Hartree energ DENC = -38311.46793531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89742966
PAW double counting = 34713.40673419 -34043.82487351
entropy T*S EENTRO = -0.05367659
eigenvalues EBANDS = -2591.69556032
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.21853938 eV
energy without entropy = -445.16486279 energy(sigma->0) = -445.20064718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) : 0.2865790E-02 (-0.7808296E-04)
number of electron 325.9999944 magnetization
augmentation part 9.2168123 magnetization
Broyden mixing:
rms(total) = 0.29059E-01 rms(broyden)= 0.28828E-01
rms(prec ) = 0.33183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0636
2.8269 2.3803 1.0395 1.0395 1.2607 0.8943 0.8943 0.9137 0.9137 0.7402
0.7402 0.7195 0.4657 0.0618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23615.63746830
-Hartree energ DENC = -38311.73610500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92653793
PAW double counting = 34738.67204426 -34069.10365102
entropy T*S EENTRO = -0.04651896
eigenvalues EBANDS = -2591.44732330
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.21567359 eV
energy without entropy = -445.16915462 energy(sigma->0) = -445.20016727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.2061074E-02 (-0.2655144E-03)
number of electron 325.9999944 magnetization
augmentation part 9.2032657 magnetization
Broyden mixing:
rms(total) = 0.15951E-01 rms(broyden)= 0.15736E-01
rms(prec ) = 0.17081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0869
3.2430 2.4185 1.1751 1.1751 1.2564 1.2564 0.8572 0.8572 0.7371 0.7371
0.6998 0.6998 0.4660 0.6635 0.0617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23615.63746830
-Hartree energ DENC = -38312.65667891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98134607
PAW double counting = 34777.86681332 -34108.32510352
entropy T*S EENTRO = -0.04289538
eigenvalues EBANDS = -2590.56055875
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.21773466 eV
energy without entropy = -445.17483928 energy(sigma->0) = -445.20343620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.2640566E-02 (-0.1298976E-03)
number of electron 325.9999944 magnetization
augmentation part 9.1966183 magnetization
Broyden mixing:
rms(total) = 0.21465E-01 rms(broyden)= 0.21391E-01
rms(prec ) = 0.22254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0928
3.1208 2.2666 2.2666 1.1068 1.1068 0.7844 0.7844 0.8765 0.8765 0.9170
0.8202 0.8202 0.4668 0.6046 0.6046 0.0617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23615.63746830
-Hartree energ DENC = -38313.20531138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01434446
PAW double counting = 34794.63047070 -34125.09880647
entropy T*S EENTRO = -0.03995160
eigenvalues EBANDS = -2590.04046345
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22037523 eV
energy without entropy = -445.18042363 energy(sigma->0) = -445.20705803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1262413E-02 (-0.4244173E-04)
number of electron 325.9999944 magnetization
augmentation part 9.1918686 magnetization
Broyden mixing:
rms(total) = 0.31754E-01 rms(broyden)= 0.31679E-01
rms(prec ) = 0.34958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1168
3.4970 2.4730 1.6912 1.6912 0.8898 0.8898 1.0766 1.0766 0.8792 0.8792
0.7841 0.7841 0.6131 0.6131 0.4656 0.6194 0.0617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23615.63746830
-Hartree energ DENC = -38313.10630998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01030914
PAW double counting = 34787.16716587 -34117.63427507
entropy T*S EENTRO = -0.03583901
eigenvalues EBANDS = -2590.14203109
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22163764 eV
energy without entropy = -445.18579863 energy(sigma->0) = -445.20969130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2461138E-04 (-0.6902075E-04)
number of electron 325.9999944 magnetization
augmentation part 9.2018243 magnetization
Broyden mixing:
rms(total) = 0.10386E-01 rms(broyden)= 0.10217E-01
rms(prec ) = 0.10543E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1304
3.4023 2.5438 1.9609 1.9609 0.9282 0.9282 0.9915 0.9915 0.9189 0.9189
0.7320 0.7320 0.7794 0.7068 0.7068 0.4658 0.6172 0.0617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23615.63746830
-Hartree energ DENC = -38312.79651310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99038920
PAW double counting = 34764.11672003 -34094.57140986
entropy T*S EENTRO = -0.04104081
eigenvalues EBANDS = -2590.43910100
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22161303 eV
energy without entropy = -445.18057222 energy(sigma->0) = -445.20793276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.5659441E-03 (-0.4323868E-04)
number of electron 325.9999944 magnetization
augmentation part 9.2037972 magnetization
Broyden mixing:
rms(total) = 0.73249E-02 rms(broyden)= 0.73149E-02
rms(prec ) = 0.75028E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1371
3.4838 2.6272 1.7576 1.7576 1.2929 1.2929 0.9299 0.9299 0.8771 0.8771
0.8769 0.8769 0.7956 0.7956 0.6499 0.6499 0.4657 0.6074 0.0617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23615.63746830
-Hartree energ DENC = -38312.54547226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98005182
PAW double counting = 34754.77379863 -34085.22482004
entropy T*S EENTRO = -0.04109081
eigenvalues EBANDS = -2590.68398882
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22217897 eV
energy without entropy = -445.18108817 energy(sigma->0) = -445.20848204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.5009780E-03 (-0.7569352E-05)
number of electron 325.9999944 magnetization
augmentation part 9.2060037 magnetization
Broyden mixing:
rms(total) = 0.88999E-02 rms(broyden)= 0.88770E-02
rms(prec ) = 0.95071E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2632
4.8378 2.7077 2.3155 1.9710 1.9710 0.9297 0.9297 1.0470 1.0470 0.9041
0.9041 0.8562 0.8562 0.7757 0.7757 0.6583 0.6583 0.4656 0.5923 0.0617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23615.63746830
-Hartree energ DENC = -38312.40022214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97398262
PAW double counting = 34753.85531195 -34084.30536715
entropy T*S EENTRO = -0.04234556
eigenvalues EBANDS = -2590.82338218
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22267995 eV
energy without entropy = -445.18033439 energy(sigma->0) = -445.20856476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.5074798E-03 (-0.8215974E-05)
number of electron 325.9999944 magnetization
augmentation part 9.2062804 magnetization
Broyden mixing:
rms(total) = 0.82083E-02 rms(broyden)= 0.82081E-02
rms(prec ) = 0.86886E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2707
5.1573 2.9077 2.4647 1.9401 1.9401 0.9329 0.9329 1.0304 1.0304 0.8885
0.8885 0.9252 0.9252 0.7612 0.7612 0.7599 0.6551 0.6551 0.4656 0.6009
0.0617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23615.63746830
-Hartree energ DENC = -38312.20735568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97159404
PAW double counting = 34752.79410552 -34083.24251174
entropy T*S EENTRO = -0.04213974
eigenvalues EBANDS = -2591.01622233
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22318743 eV
energy without entropy = -445.18104769 energy(sigma->0) = -445.20914085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.4682818E-04 (-0.1701410E-05)
number of electron 325.9999944 magnetization
augmentation part 9.2048299 magnetization
Broyden mixing:
rms(total) = 0.72708E-02 rms(broyden)= 0.72623E-02
rms(prec ) = 0.73509E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3041
5.8406 2.7867 2.5084 2.0396 2.0396 0.9309 0.9309 1.2218 1.2218 0.8918
0.8918 0.9384 0.9384 0.7558 0.7558 0.7770 0.7770 0.6626 0.6626 0.4656
0.5920 0.0617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23615.63746830
-Hartree energ DENC = -38312.20366155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97367467
PAW double counting = 34754.55321066 -34085.00290533
entropy T*S EENTRO = -0.04136693
eigenvalues EBANDS = -2591.02152828
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22323426 eV
energy without entropy = -445.18186733 energy(sigma->0) = -445.20944528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.7940013E-04 (-0.1023436E-05)
number of electron 325.9999944 magnetization
augmentation part 9.2052982 magnetization
Broyden mixing:
rms(total) = 0.80769E-02 rms(broyden)= 0.80755E-02
rms(prec ) = 0.83392E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3401
6.9094 2.6143 2.6143 1.9110 1.9110 0.9300 0.9300 1.2936 1.2936 1.1938
0.9650 0.9650 0.8916 0.8916 0.7656 0.7656 0.8318 0.6516 0.6516 0.4656
0.7097 0.6049 0.0617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23615.63746830
-Hartree energ DENC = -38312.18105213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97511153
PAW double counting = 34756.96511439 -34087.41496232
entropy T*S EENTRO = -0.04183365
eigenvalues EBANDS = -2591.04503397
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22331366 eV
energy without entropy = -445.18148001 energy(sigma->0) = -445.20936911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.2625284E-04 (-0.5381749E-06)
number of electron 325.9999944 magnetization
augmentation part 9.2046094 magnetization
Broyden mixing:
rms(total) = 0.82980E-02 rms(broyden)= 0.82974E-02
rms(prec ) = 0.84383E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3560
7.1785 2.6333 2.6333 2.0430 2.0430 1.3624 1.2209 1.2209 0.9315 0.9315
1.1226 1.1226 0.8841 0.8841 0.7636 0.7636 0.7956 0.7956 0.7751 0.6558
0.6558 0.4656 0.5993 0.0617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23615.63746830
-Hartree energ DENC = -38312.17070753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97699869
PAW double counting = 34759.87435864 -34090.32494637
entropy T*S EENTRO = -0.04155063
eigenvalues EBANDS = -2591.05683521
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22333991 eV
energy without entropy = -445.18178928 energy(sigma->0) = -445.20948970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1816976E-04 (-0.8573294E-06)
number of electron 325.9999944 magnetization
augmentation part 9.2037306 magnetization
Broyden mixing:
rms(total) = 0.88056E-02 rms(broyden)= 0.88040E-02
rms(prec ) = 0.88930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3581
7.3449 2.8059 2.5268 2.1088 2.1088 2.0755 0.9310 0.9310 1.1829 1.1829
0.8996 0.8996 0.9969 0.9969 0.8066 0.8066 0.7629 0.7629 0.7746 0.6538
0.6538 0.4656 0.6063 0.6063 0.0617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23615.63746830
-Hartree energ DENC = -38312.16363084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97793756
PAW double counting = 34761.59021324 -34092.04129720
entropy T*S EENTRO = -0.04122262
eigenvalues EBANDS = -2591.06470072
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22335808 eV
energy without entropy = -445.18213546 energy(sigma->0) = -445.20961721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1554935E-04 (-0.2171427E-06)
number of electron 325.9999944 magnetization
augmentation part 9.2035809 magnetization
Broyden mixing:
rms(total) = 0.90249E-02 rms(broyden)= 0.90246E-02
rms(prec ) = 0.91115E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3652
7.4958 2.9703 2.3921 2.3921 2.1146 2.1146 0.9326 0.9326 1.0361 1.0361
1.1140 1.1140 0.8836 0.8836 0.9156 0.9156 0.7518 0.7518 0.4656 0.6548
0.6548 0.7698 0.7698 0.7712 0.5993 0.0617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23615.63746830
-Hartree energ DENC = -38312.13303362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97743165
PAW double counting = 34762.12020828 -34092.57083292
entropy T*S EENTRO = -0.04113798
eigenvalues EBANDS = -2591.09535156
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22337363 eV
energy without entropy = -445.18223565 energy(sigma->0) = -445.20966097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8359246E-05 (-0.6895327E-07)
number of electron 325.9999944 magnetization
augmentation part 9.2035809 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23615.63746830
-Hartree energ DENC = -38312.12097715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97765437
PAW double counting = 34762.67701116 -34093.12760085
entropy T*S EENTRO = -0.04109428
eigenvalues EBANDS = -2591.10771774
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22338199 eV
energy without entropy = -445.18228771 energy(sigma->0) = -445.20968390
--------------------------------------------------------------------------------------------------------
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 -89.7158 2 -89.7487 3 -89.7122 4 -89.7199 5 -89.8741
6 -89.8570 7 -89.5824 8 -90.0634 9 -89.5967 10 -90.0553
11 -90.6693 12 -89.6910 13 -89.7310 14 -89.7123 15 -89.8075
16 -89.8356 17 -89.8872 18 -89.7086 19 -90.0498 20 -89.7524
21 -90.0646 22 -89.7151 23 -89.7782 24 -89.7168 25 -89.7171
26 -89.9417 27 -89.8520 28 -89.5640 29 -90.0697 30 -89.5962
31 -90.0570 32 -89.7016 33 -89.7350 34 -89.6989 35 -89.7766
36 -89.8162 37 -90.0044 38 -89.7472 39 -90.0506 40 -89.7463
41 -90.0607 42 -90.5925 43 -76.5087 44 -76.6249 45 -76.8541
46 -76.8510 47 -76.5769 48 -76.3132 49 -76.8515 50 -76.8592
51 -76.4139 52 -76.6185 53 -76.8441 54 -76.8486 55 -76.6360
56 -76.6286 57 -76.8522 58 -76.8486 59 -39.8436 60 -40.1582
61 -40.1872 62 -39.7601 63 -40.2595 64 -40.1843 65 -40.1646
66 -40.2845 67 -39.7767 68 -40.1690 69 -40.1841 70 -39.8278
71 -40.1866 72 -40.1560 73 -37.9997 74 -69.2653 75 -80.8126
76 -80.3148 77 -80.6541 78 -80.6227 79 -78.0978 80 -80.0273
E-fermi : -0.7317 XC(G=0): -5.5291 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1996 2.00000
2 -24.9647 2.00000
3 -24.6619 2.00000
4 -24.3112 2.00000
5 -23.4013 2.00000
6 -22.3667 2.00000
7 -21.5899 2.00000
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9 -21.4323 2.00000
10 -21.0594 2.00000
11 -21.0573 2.00000
12 -21.0560 2.00000
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14 -20.8512 2.00000
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16 -20.7286 2.00000
17 -20.6647 2.00000
18 -20.6195 2.00000
19 -20.5747 2.00000
20 -20.5598 2.00000
21 -20.5482 2.00000
22 -20.2790 2.00000
23 -15.8130 2.00000
24 -12.2343 2.00000
25 -11.5588 2.00000
26 -11.2456 2.00000
27 -11.1572 2.00000
28 -10.8611 2.00000
29 -10.8170 2.00000
30 -10.6056 2.00000
31 -10.5340 2.00000
32 -10.3375 2.00000
33 -10.3094 2.00000
34 -10.2064 2.00000
35 -10.1886 2.00000
36 -10.1115 2.00000
37 -10.0867 2.00000
38 -9.9734 2.00000
39 -9.9167 2.00000
40 -9.9081 2.00000
41 -9.6266 2.00000
42 -9.5661 2.00000
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44 -9.4857 2.00000
45 -9.3771 2.00000
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47 -9.2249 2.00000
48 -9.0355 2.00000
49 -8.9610 2.00000
50 -8.7574 2.00000
51 -8.7280 2.00000
52 -8.6041 2.00000
53 -8.5493 2.00000
54 -8.3949 2.00000
55 -8.2613 2.00000
56 -8.0015 2.00000
57 -7.9797 2.00000
58 -7.8683 2.00000
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60 -7.6663 2.00000
61 -7.5652 2.00000
62 -7.5120 2.00000
63 -7.4932 2.00000
64 -7.3830 2.00000
65 -7.1610 2.00000
66 -7.0244 2.00000
67 -6.9947 2.00000
68 -6.9230 2.00000
69 -6.8872 2.00000
70 -6.8382 2.00000
71 -6.8006 2.00000
72 -6.7467 2.00000
73 -6.7142 2.00000
74 -6.6030 2.00000
75 -6.5448 2.00000
76 -6.4390 2.00000
77 -6.3661 2.00000
78 -6.2303 2.00000
79 -6.2011 2.00000
80 -6.1262 2.00000
81 -5.9945 2.00000
82 -5.8402 2.00000
83 -5.7483 2.00000
84 -5.6866 2.00000
85 -5.6836 2.00000
86 -5.6118 2.00000
87 -5.5920 2.00000
88 -5.5392 2.00000
89 -5.5174 2.00000
90 -5.4631 2.00000
91 -5.4389 2.00000
92 -5.2287 2.00000
93 -5.1909 2.00000
94 -5.1219 2.00000
95 -5.0612 2.00000
96 -4.9718 2.00000
97 -4.8866 2.00000
98 -4.8767 2.00000
99 -4.8730 2.00000
100 -4.8527 2.00000
101 -4.7456 2.00000
102 -4.6936 2.00000
103 -4.6495 2.00000
104 -4.6006 2.00000
105 -4.5926 2.00000
106 -4.5618 2.00000
107 -4.5194 2.00000
108 -4.5038 2.00000
109 -4.4845 2.00000
110 -4.4656 2.00000
111 -4.4082 2.00000
112 -4.3412 2.00000
113 -4.3234 2.00000
114 -4.3107 2.00000
115 -4.2445 2.00000
116 -4.2104 2.00000
117 -4.1978 2.00000
118 -4.1209 2.00000
119 -4.0565 2.00000
120 -3.9828 2.00000
121 -3.9774 2.00000
122 -3.9415 2.00000
123 -3.9184 2.00000
124 -3.8492 2.00000
125 -3.7089 2.00000
126 -3.6650 2.00000
127 -3.5982 2.00000
128 -3.5854 2.00000
129 -3.5672 2.00000
130 -3.4926 2.00000
131 -3.4138 2.00000
132 -3.3715 2.00000
133 -3.3565 2.00000
134 -3.3116 2.00000
135 -3.3040 2.00000
136 -3.0645 2.00000
137 -3.0315 2.00000
138 -2.5267 2.00000
139 -2.5115 2.00000
140 -2.5048 2.00000
141 -2.3641 2.00000
142 -2.3138 2.00000
143 -2.2987 2.00000
144 -2.2509 2.00000
145 -2.2281 2.00000
146 -2.2071 2.00000
147 -2.2021 2.00000
148 -2.1614 2.00000
149 -2.1243 2.00000
150 -2.1124 2.00000
151 -2.0890 2.00000
152 -2.0613 2.00000
153 -1.9514 2.00000
154 -1.9204 2.00000
155 -1.8353 2.00000
156 -1.8208 2.00000
157 -1.7029 2.00000
158 -1.6355 2.00000
159 -1.5094 2.00000
160 -1.3203 2.00026
161 -1.0306 2.05578
162 -0.8302 1.73187
163 -0.6852 0.61752
164 -0.5108 -0.06571
165 0.4348 -0.00000
166 0.7568 -0.00000
167 0.7633 -0.00000
168 0.8183 -0.00000
169 0.8307 -0.00000
170 0.8341 -0.00000
171 1.0112 -0.00000
172 1.0361 -0.00000
173 1.0849 -0.00000
174 1.1078 -0.00000
175 1.1617 -0.00000
176 1.3140 -0.00000
177 1.3361 -0.00000
178 1.4932 -0.00000
179 1.6819 -0.00000
180 1.7221 -0.00000
181 1.8201 -0.00000
182 1.8322 -0.00000
183 2.1885 -0.00000
184 2.1967 -0.00000
185 2.2613 -0.00000
186 2.3475 -0.00000
187 2.3771 -0.00000
188 2.4038 -0.00000
189 2.5213 -0.00000
190 2.5546 -0.00000
191 2.5893 -0.00000
192 2.6065 -0.00000
193 2.6488 -0.00000
194 2.6841 -0.00000
195 2.7186 -0.00000
196 2.9225 -0.00000
197 2.9328 -0.00000
198 2.9847 -0.00000
199 3.1082 -0.00000
200 3.2229 -0.00000
201 3.2830 -0.00000
202 3.3018 -0.00000
203 3.3168 -0.00000
204 3.3368 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1976 2.00000
2 -24.9656 2.00000
3 -24.6619 2.00000
4 -24.3102 2.00000
5 -23.4006 2.00000
6 -22.3657 2.00000
7 -21.4340 2.00000
8 -21.4302 2.00000
9 -21.3997 2.00000
10 -21.3967 2.00000
11 -21.2717 2.00000
12 -21.2451 2.00000
13 -20.7407 2.00000
14 -20.7372 2.00000
15 -20.7209 2.00000
16 -20.7022 2.00000
17 -20.6978 2.00000
18 -20.6743 2.00000
19 -20.5757 2.00000
20 -20.5513 2.00000
21 -20.4535 2.00000
22 -20.4203 2.00000
23 -15.8120 2.00000
24 -11.7101 2.00000
25 -11.6970 2.00000
26 -11.0845 2.00000
27 -11.0766 2.00000
28 -10.8829 2.00000
29 -10.8241 2.00000
30 -10.7013 2.00000
31 -10.6883 2.00000
32 -10.6584 2.00000
33 -10.5368 2.00000
34 -10.4363 2.00000
35 -10.4145 2.00000
36 -10.2574 2.00000
37 -10.1765 2.00000
38 -10.1602 2.00000
39 -10.1474 2.00000
40 -9.6927 2.00000
41 -9.6139 2.00000
42 -9.5831 2.00000
43 -9.4657 2.00000
44 -9.4406 2.00000
45 -9.3396 2.00000
46 -9.2723 2.00000
47 -9.2665 2.00000
48 -9.2581 2.00000
49 -9.1895 2.00000
50 -8.6680 2.00000
51 -8.5551 2.00000
52 -8.5508 2.00000
53 -8.3311 2.00000
54 -8.3211 2.00000
55 -8.2550 2.00000
56 -8.1723 2.00000
57 -7.9734 2.00000
58 -7.8172 2.00000
59 -7.7034 2.00000
60 -7.4217 2.00000
61 -7.4101 2.00000
62 -7.3724 2.00000
63 -7.3324 2.00000
64 -7.2701 2.00000
65 -7.2205 2.00000
66 -7.1593 2.00000
67 -6.9692 2.00000
68 -6.8582 2.00000
69 -6.7602 2.00000
70 -6.7204 2.00000
71 -6.5384 2.00000
72 -6.5182 2.00000
73 -6.3578 2.00000
74 -6.3520 2.00000
75 -6.2473 2.00000
76 -6.0567 2.00000
77 -5.9241 2.00000
78 -5.9031 2.00000
79 -5.8642 2.00000
80 -5.8194 2.00000
81 -5.7970 2.00000
82 -5.7602 2.00000
83 -5.6945 2.00000
84 -5.6490 2.00000
85 -5.5705 2.00000
86 -5.5411 2.00000
87 -5.4277 2.00000
88 -5.3623 2.00000
89 -5.3429 2.00000
90 -5.3082 2.00000
91 -5.2701 2.00000
92 -5.2481 2.00000
93 -5.2403 2.00000
94 -5.1579 2.00000
95 -5.1181 2.00000
96 -5.0558 2.00000
97 -5.0412 2.00000
98 -5.0106 2.00000
99 -4.8990 2.00000
100 -4.8791 2.00000
101 -4.8616 2.00000
102 -4.8171 2.00000
103 -4.7887 2.00000
104 -4.7817 2.00000
105 -4.7491 2.00000
106 -4.6454 2.00000
107 -4.5839 2.00000
108 -4.5301 2.00000
109 -4.4804 2.00000
110 -4.4666 2.00000
111 -4.4254 2.00000
112 -4.3966 2.00000
113 -4.3737 2.00000
114 -4.3095 2.00000
115 -4.2962 2.00000
116 -4.2570 2.00000
117 -4.1975 2.00000
118 -4.1668 2.00000
119 -4.1412 2.00000
120 -4.0898 2.00000
121 -4.0755 2.00000
122 -3.9447 2.00000
123 -3.9030 2.00000
124 -3.8264 2.00000
125 -3.7908 2.00000
126 -3.7704 2.00000
127 -3.7507 2.00000
128 -3.7005 2.00000
129 -3.6928 2.00000
130 -3.6575 2.00000
131 -3.5487 2.00000
132 -3.5022 2.00000
133 -3.3073 2.00000
134 -3.2462 2.00000
135 -3.2296 2.00000
136 -3.2115 2.00000
137 -3.1377 2.00000
138 -3.1137 2.00000
139 -2.9749 2.00000
140 -2.9540 2.00000
141 -2.9415 2.00000
142 -2.8976 2.00000
143 -2.7821 2.00000
144 -2.7768 2.00000
145 -2.5490 2.00000
146 -2.4887 2.00000
147 -2.3855 2.00000
148 -2.2985 2.00000
149 -2.2591 2.00000
150 -2.2108 2.00000
151 -2.2020 2.00000
152 -2.0916 2.00000
153 -2.0901 2.00000
154 -2.0393 2.00000
155 -2.0160 2.00000
156 -1.9123 2.00000
157 -1.9090 2.00000
158 -1.7939 2.00000
159 -1.7811 2.00000
160 -1.7295 2.00000
161 -1.7015 2.00000
162 -1.5777 2.00000
163 -1.5724 2.00000
164 -0.6886 0.64396
165 0.5015 -0.00000
166 0.5105 -0.00000
167 0.9717 -0.00000
168 0.9780 -0.00000
169 1.6129 -0.00000
170 1.6790 -0.00000
171 1.7429 -0.00000
172 1.7482 -0.00000
173 1.7637 -0.00000
174 1.7853 -0.00000
175 1.9104 -0.00000
176 1.9195 -0.00000
177 2.1061 -0.00000
178 2.1205 -0.00000
179 2.3046 -0.00000
180 2.3363 -0.00000
181 2.3693 -0.00000
182 2.3892 -0.00000
183 2.4878 -0.00000
184 2.4921 -0.00000
185 2.5038 -0.00000
186 2.5196 -0.00000
187 2.5288 -0.00000
188 2.5428 -0.00000
189 2.7172 -0.00000
190 2.7209 -0.00000
191 2.7597 -0.00000
192 2.7816 -0.00000
193 2.9366 -0.00000
194 2.9678 -0.00000
195 3.4410 -0.00000
196 3.4580 -0.00000
197 3.5386 -0.00000
198 3.5488 -0.00000
199 3.6038 -0.00000
200 3.6249 -0.00000
201 3.6434 -0.00000
202 3.6516 -0.00000
203 3.7388 -0.00000
204 3.8125 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1991 2.00000
2 -24.9643 2.00000
3 -24.6616 2.00000
4 -24.3109 2.00000
5 -23.4008 2.00000
6 -22.3662 2.00000
7 -21.5743 2.00000
8 -21.5623 2.00000
9 -21.4319 2.00000
10 -21.0588 2.00000
11 -21.0572 2.00000
12 -21.0558 2.00000
13 -21.0545 2.00000
14 -20.8511 2.00000
15 -20.8369 2.00000
16 -20.7327 2.00000
17 -20.6638 2.00000
18 -20.5957 2.00000
19 -20.5819 2.00000
20 -20.5733 2.00000
21 -20.5441 2.00000
22 -20.2807 2.00000
23 -15.8129 2.00000
24 -11.9875 2.00000
25 -11.9527 2.00000
26 -11.3527 2.00000
27 -11.3093 2.00000
28 -10.7552 2.00000
29 -10.6614 2.00000
30 -10.4000 2.00000
31 -10.2878 2.00000
32 -10.2095 2.00000
33 -10.2077 2.00000
34 -10.1654 2.00000
35 -10.0948 2.00000
36 -10.0692 2.00000
37 -10.0363 2.00000
38 -10.0110 2.00000
39 -9.9574 2.00000
40 -9.9271 2.00000
41 -9.9153 2.00000
42 -9.6447 2.00000
43 -9.5905 2.00000
44 -9.5288 2.00000
45 -9.5052 2.00000
46 -9.2816 2.00000
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48 -9.1766 2.00000
49 -9.1236 2.00000
50 -8.7598 2.00000
51 -8.6707 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
Ewald 29745.38082-35423.78215 29293.97289 124.81547 33.51886 70.75698
Hartree 34163.39520-29082.00414 33229.75929 51.72903 33.64961 50.33710
E(xc) -1328.31369 -1329.74325 -1327.56273 0.33787 -0.09833 -0.07016
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augment -22.85839 -20.03550 -24.74934 -0.47324 0.14458 1.09245
Kinetic 4570.13544 4548.03848 4499.62277 -3.92591 4.66567 0.37043
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.2599001 -19.4090058 -16.7700413 -1.8156139 -0.5675854 -0.7353514
in kB -4.0067667 -14.7849498 -12.7746996 -1.3830569 -0.4323622 -0.5601592
external PRESSURE = -10.5221387 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.258E+02 0.627E+03 0.501E+02 -.495E+02 -.648E+03 -.565E+02 0.236E+02 0.211E+02 0.643E+01 0.308E-02 0.107E-01 -.824E-04
0.262E+02 0.628E+03 -.499E+02 -.500E+02 -.649E+03 0.565E+02 0.239E+02 0.210E+02 -.655E+01 0.317E-02 0.961E-02 -.417E-03
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0.263E+02 0.628E+03 0.507E+02 -.502E+02 -.649E+03 -.571E+02 0.239E+02 0.210E+02 0.644E+01 0.254E-02 0.899E-02 0.813E-03
0.259E+02 0.621E+03 -.503E+02 -.497E+02 -.642E+03 0.562E+02 0.237E+02 0.203E+02 -.583E+01 0.291E-02 0.111E-01 -.209E-03
0.280E+02 -.287E+03 0.329E+02 -.534E+02 0.285E+03 -.884E+01 0.253E+02 0.244E+01 -.241E+02 0.671E-03 -.404E-02 0.209E-02
-.504E+02 -.445E+03 -.145E+02 0.723E+02 0.467E+03 0.205E+02 -.219E+02 -.217E+02 -.599E+01 -.146E-02 -.538E-02 -.142E-02
0.259E+02 0.626E+03 0.501E+02 -.495E+02 -.648E+03 -.564E+02 0.236E+02 0.211E+02 0.634E+01 0.291E-02 0.103E-01 -.150E-03
0.261E+02 0.627E+03 -.498E+02 -.500E+02 -.648E+03 0.563E+02 0.238E+02 0.209E+02 -.652E+01 0.253E-02 0.867E-02 -.343E-03
-.403E+02 -.449E+03 0.676E+01 0.625E+02 0.471E+03 -.138E+02 -.223E+02 -.213E+02 0.714E+01 -.108E-02 -.648E-02 -.120E-02
-.100E+02 -.199E+03 -.213E+02 0.909E+01 0.193E+03 0.428E+01 0.937E+00 0.507E+01 0.170E+02 0.427E-02 -.130E-01 0.243E-02
0.262E+02 0.628E+03 0.509E+02 -.500E+02 -.649E+03 -.573E+02 0.238E+02 0.209E+02 0.644E+01 0.253E-02 0.955E-02 0.909E-03
0.261E+02 0.624E+03 -.506E+02 -.498E+02 -.644E+03 0.566E+02 0.237E+02 0.206E+02 -.598E+01 0.308E-02 0.114E-01 -.974E-04
0.408E+02 -.857E+02 0.316E+02 -.460E+02 0.867E+02 -.361E+02 0.511E+01 -.963E+00 0.450E+01 0.392E-02 -.154E-02 0.317E-02
-.412E+02 0.110E+03 -.310E+02 0.465E+02 -.110E+03 0.357E+02 -.528E+01 0.798E+00 -.467E+01 -.935E-03 0.142E-02 -.934E-03
-.417E+02 0.110E+03 0.312E+02 0.470E+02 -.111E+03 -.359E+02 -.530E+01 0.854E+00 0.470E+01 -.183E-04 0.114E-02 0.521E-04
0.414E+02 -.845E+02 -.281E+02 -.465E+02 0.856E+02 0.325E+02 0.510E+01 -.104E+01 -.438E+01 0.398E-03 -.138E-02 -.102E-03
0.340E+02 -.105E+03 0.263E+02 -.376E+02 0.110E+03 -.327E+02 0.331E+01 -.486E+01 0.610E+01 0.354E-02 -.555E-02 0.681E-02
-.416E+02 0.110E+03 -.309E+02 0.469E+02 -.111E+03 0.356E+02 -.529E+01 0.861E+00 -.470E+01 -.328E-03 0.117E-02 -.274E-03
-.413E+02 0.109E+03 0.302E+02 0.466E+02 -.110E+03 -.348E+02 -.528E+01 0.879E+00 0.464E+01 0.310E-03 0.137E-02 -.255E-03
-.333E+02 -.119E+03 0.258E+02 0.386E+02 0.125E+03 -.265E+02 -.523E+01 -.623E+01 0.549E+00 -.268E-02 -.390E-02 0.771E-03
0.363E+02 -.814E+02 0.308E+02 -.414E+02 0.823E+02 -.353E+02 0.506E+01 -.821E+00 0.445E+01 0.352E-02 -.149E-02 0.303E-02
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.357E+02 -.528E+01 0.826E+00 -.468E+01 -.656E-03 0.139E-02 -.687E-03
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.865E+00 0.470E+01 -.119E-02 0.121E-02 0.104E-02
0.349E+02 -.846E+02 -.336E+02 -.399E+02 0.856E+02 0.381E+02 0.503E+01 -.987E+00 -.452E+01 0.136E-02 -.142E-02 -.112E-02
-.417E+02 0.110E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.530E+01 0.842E+00 -.470E+01 -.495E-03 0.117E-02 -.368E-03
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.831E+00 0.466E+01 0.517E-03 0.135E-02 -.444E-03
0.451E+01 -.569E+02 -.209E+01 -.434E+01 0.505E+02 0.160E+01 -.215E+00 0.687E+01 0.644E+00 0.899E-04 -.153E-02 -.372E-03
0.541E+02 -.546E+03 -.995E+02 -.609E+02 0.559E+03 0.104E+03 0.662E+01 -.126E+02 -.372E+01 -.233E-02 0.115E-01 -.269E-02
-.218E+03 -.797E+03 -.748E+02 0.262E+03 0.813E+03 0.670E+02 -.445E+02 -.160E+02 0.772E+01 0.155E-01 -.473E-03 0.223E-02
0.898E+02 -.801E+03 0.359E+03 -.100E+03 0.814E+03 -.404E+03 0.101E+02 -.130E+02 0.445E+02 -.530E-02 -.425E-02 -.938E-02
0.476E+02 -.800E+03 -.333E+03 -.598E+02 0.816E+03 0.377E+03 0.122E+02 -.168E+02 -.438E+02 0.846E-03 0.612E-03 0.257E-01
0.197E+03 -.749E+03 -.154E+02 -.229E+03 0.759E+03 0.274E+02 0.327E+02 -.965E+01 -.121E+02 -.214E-01 -.220E-02 -.438E-02
0.252E+02 -.839E+03 -.442E+02 -.267E+02 0.886E+03 0.486E+02 0.148E+01 -.473E+02 -.443E+01 0.569E-04 0.499E-03 -.142E-02
-.226E+03 -.803E+03 0.264E+03 0.246E+03 0.814E+03 -.273E+03 -.199E+02 -.110E+02 0.890E+01 0.848E-02 0.420E-02 -.107E-01
-----------------------------------------------------------------------------------------------
-.787E+02 0.532E+02 0.393E+02 -.853E-13 -.682E-12 0.000E+00 0.787E+02 -.533E+02 -.392E+02 0.218E-01 0.664E-01 0.148E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50657 7.79143 0.68006 0.001017 -0.004031 0.016245
6.51084 9.75616 4.81704 0.012392 -0.000866 0.006094
0.75867 7.78448 2.08790 0.003288 0.005530 -0.005605
0.75838 9.71203 3.44147 0.012407 -0.000136 -0.001080
6.57135 13.71976 4.74106 0.026448 0.086204 0.037903
0.79581 13.62029 3.32652 0.046188 0.052242 0.054324
6.49894 11.62121 0.71637 0.057227 -0.009133 0.001542
6.47873 5.81802 4.79148 -0.001746 -0.004166 -0.006556
0.76276 11.61539 2.08565 0.029428 0.020385 0.055969
0.72991 5.79920 3.40108 -0.000173 -0.004175 0.005967
2.59228 16.73937 5.63210 0.208267 0.055070 -0.008131
6.51015 7.79971 6.12178 -0.000934 0.004110 0.012114
6.50916 9.73318 10.17855 0.003418 -0.018656 -0.008905
0.76090 7.82438 7.52420 0.005912 0.014083 -0.018344
0.76661 9.80954 8.81074 0.006653 0.036734 -0.016928
6.51966 13.60303 10.29217 -0.039872 0.022739 -0.035092
0.77175 13.72672 8.92699 0.076897 0.294866 -0.012458
6.52047 11.75649 6.07858 0.006585 -0.026608 0.064558
6.47889 5.79931 10.21506 -0.002720 -0.004308 -0.005076
0.76742 11.80081 7.49604 0.007840 0.033808 -0.013825
0.73258 5.82636 8.83166 -0.000512 -0.006952 0.011652
2.67524 7.79115 0.68095 -0.000714 0.005160 0.013725
2.67927 9.75354 4.80767 -0.018007 0.090679 0.047336
4.59135 7.79515 2.08786 -0.001421 -0.011303 -0.013815
4.59944 9.71842 3.44731 -0.010858 0.014292 -0.009962
2.71830 13.72701 4.70940 0.010521 -0.418566 -0.295067
4.64795 13.67316 3.36380 0.013381 -0.038921 -0.029678
2.70139 11.62075 0.73531 -0.021043 -0.037443 0.013807
2.64565 5.81183 4.78951 0.002630 0.005441 -0.008353
4.61129 11.64935 2.13237 0.001402 -0.004302 -0.022415
4.56262 5.80881 3.40211 0.001133 -0.009881 0.008703
2.67314 7.79524 6.11971 0.004273 0.043130 0.001752
2.68535 9.73720 10.18518 0.001952 -0.011728 -0.010790
4.59121 7.80998 7.51630 -0.001622 -0.002972 -0.010373
4.59688 9.78697 8.80208 -0.006184 -0.012296 0.022374
2.68381 13.59586 10.31342 0.026757 0.001586 -0.017502
4.59152 13.67464 8.92225 -0.007122 0.005074 0.046101
2.68740 11.76058 6.08745 -0.000185 0.110019 0.000011
2.64814 5.79903 10.21642 0.002982 -0.005639 -0.006595
4.60631 11.76768 7.49667 -0.029841 -0.002035 -0.040589
4.56305 5.81735 8.82959 -0.000512 -0.006127 0.007422
4.58917 16.71674 8.06416 0.044465 -0.129235 0.158769
2.77029 15.10366 5.57531 0.078557 0.122848 0.332653
0.85992 14.93208 2.27647 -0.008934 -0.012638 -0.001782
2.56307 4.50872 5.85904 0.003542 0.010772 0.002005
0.64478 4.48864 2.34061 0.004255 0.000021 -0.000403
2.78945 14.91961 0.50353 -0.013307 -0.023368 0.021636
0.96241 15.27802 8.40942 0.363200 -0.553361 0.393896
2.56195 4.49297 0.44479 0.003017 0.002898 -0.000488
0.64749 4.54280 7.73925 0.003604 0.002603 -0.000846
6.60994 15.00748 5.78799 -0.067406 -0.266281 -0.024341
4.70849 14.96981 2.29822 0.033168 -0.005812 -0.032182
6.39280 4.51693 5.86314 0.002230 -0.000150 -0.000617
4.47948 4.49956 2.33997 0.001271 -0.000758 -0.002723
6.60406 14.93645 0.47400 -0.023985 0.010538 0.043334
4.57344 15.08469 8.07090 0.014775 -0.024959 -0.010581
6.39432 4.49334 0.44338 0.003546 0.002300 -0.001091
4.47783 4.52876 7.74322 0.004310 -0.000386 -0.001350
0.09607 15.03730 1.62486 -0.019445 -0.015338 -0.004568
7.15295 4.43592 6.51592 -0.000334 -0.001351 -0.001062
1.40354 4.40052 1.68873 -0.001068 -0.001022 -0.000820
2.01794 15.03763 1.14720 0.018619 0.022637 -0.002435
0.56642 15.80537 7.70201 -0.278703 0.150274 -0.321973
7.15273 4.40412 1.09574 -0.001127 -0.001384 -0.002097
1.41012 4.44997 7.09086 -0.000729 -0.000965 -0.000965
7.25391 15.73759 5.69790 0.029718 0.191477 -0.134563
3.94104 15.05508 1.64340 -0.009208 0.003993 0.033797
3.32227 4.42411 6.51206 0.001780 0.002667 -0.001575
5.23779 4.40983 1.68769 -0.000572 0.000416 -0.000389
5.84695 15.04598 1.13477 -0.016346 0.019697 -0.001899
3.32078 4.40639 1.09688 -0.001181 -0.001358 -0.000526
5.23913 4.44267 7.09224 0.000795 -0.004620 -0.001645
3.36107 19.01615 7.07719 -0.049968 0.465233 0.148215
3.44819 17.37858 6.97836 -0.225588 0.333046 0.428034
6.08516 17.19469 7.80253 -0.052982 0.039191 -0.113248
2.23675 17.15780 4.13630 -0.123573 0.355921 -0.351001
4.19779 17.22911 9.51873 -0.043120 0.011323 0.151451
1.02948 16.89881 6.21631 0.214541 -0.093160 -0.106550
3.32916 19.99165 7.16784 -0.007395 -0.220394 -0.040254
4.36079 17.51645 5.30194 -0.305953 -0.652222 -0.382277
-----------------------------------------------------------------------------------
total drift: 0.072188 0.003757 0.108079
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.2233819891 eV
energy without entropy= -445.1822877085 energy(sigma->0) = -445.20968390
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.929 0.061 1.714
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.705 0.921 0.162 1.787
6 0.710 0.923 0.152 1.785
7 0.726 0.941 0.060 1.727
8 0.706 0.915 0.148 1.769
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.148 1.771
11 0.604 0.907 0.469 1.980
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.725 0.923 0.057 1.705
15 0.724 0.918 0.060 1.701
16 0.712 0.925 0.152 1.790
17 0.705 0.912 0.169 1.786
18 0.726 0.920 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.911 0.054 1.692
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.923 0.060 1.707
24 0.724 0.925 0.057 1.706
25 0.723 0.934 0.063 1.720
26 0.703 0.922 0.177 1.803
27 0.711 0.921 0.152 1.785
28 0.726 0.942 0.059 1.727
29 0.706 0.915 0.148 1.769
30 0.726 0.937 0.059 1.722
31 0.706 0.916 0.148 1.770
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.708
36 0.712 0.925 0.153 1.790
37 0.705 0.914 0.167 1.786
38 0.726 0.913 0.054 1.693
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.148 1.770
42 0.627 0.960 0.493 2.081
43 1.236 2.980 0.005 4.221
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.935 0.009 4.192
48 1.240 2.956 0.009 4.205
49 1.247 2.931 0.009 4.187
50 1.247 2.933 0.009 4.188
51 1.244 2.942 0.010 4.196
52 1.247 2.934 0.009 4.190
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.934 0.009 4.191
56 1.236 2.973 0.005 4.215
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.148 0.006 0.000 0.155
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
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 0.132 0.007 0.000 0.140
74 1.025 2.039 0.008 3.071
75 1.474 3.751 0.006 5.230
76 1.474 3.756 0.006 5.236
77 1.475 3.748 0.006 5.229
78 1.471 3.749 0.004 5.224
79 1.471 3.743 0.007 5.221
80 1.493 3.632 0.003 5.128
--------------------------------------------------
tot 61.82 110.35 5.02 177.19
total amount of memory used by VASP MPI-rank0 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. 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): 805.063
User time (sec): 803.147
System time (sec): 1.916
Elapsed time (sec): 805.182
Maximum memory used (kb): 1596748.
Average memory used (kb): N/A
Minor page faults: 190016
Major page faults: 0
Voluntary context switches: 8396