./iterations/neb0_image07_iter33_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 15:36:45
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 2.37
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 0.857 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 1.64 78 1.67 74 1.72 80 1.95
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 12 2.37 32 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 1.64 16 2.36 36 2.36 20 2.40
18 0.851 0.464 0.561- 2 2.37 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 4 2.36 32 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 0.606 0.540 0.310- 52 1.68 26 2.35 5 2.37 30 2.37
28 0.352 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 2.36
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- 40 2.38 23 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 37 2.38 38 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 0.597 0.514- 26 1.63 11 1.64
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 0.127 0.603 0.776- 63 0.97 17 1.64
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 0.862 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 0.012 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 0.073 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 0.946 0.621 0.525- 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 0.438 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 0.135 0.667 0.573- 11 1.67
79 0.434 0.790 0.661- 73 0.98
80 0.568 0.691 0.490- 11 1.95
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)
0.849074980 0.307638970 0.062754750
0.849630500 0.385216310 0.444482210
0.099002170 0.307363150 0.192672700
0.098958530 0.383477430 0.317564890
0.857380780 0.541676960 0.437483000
0.103973170 0.537823550 0.307054170
0.848187990 0.458843700 0.066076410
0.845442680 0.229719370 0.442126120
0.099572840 0.458639600 0.192497300
0.095250400 0.228977160 0.313835390
0.338443530 0.660897870 0.519597250
0.849534540 0.307964250 0.564880730
0.849427180 0.384299730 0.939216070
0.099295670 0.308930530 0.694280930
0.100027180 0.387315530 0.813029930
0.850809000 0.537108580 0.949705040
0.100693560 0.542051010 0.823704150
0.850891080 0.464195920 0.560921660
0.845461660 0.228982480 0.942586790
0.100131690 0.466018300 0.691815880
0.095597170 0.230045790 0.814939280
0.349104610 0.307626910 0.062832500
0.349615650 0.385163940 0.443643160
0.599146660 0.307778990 0.192671500
0.600192030 0.383707140 0.318123660
0.355022320 0.542139810 0.434595770
0.606484040 0.539831120 0.310314370
0.352451730 0.458833930 0.067818060
0.345246720 0.229482650 0.441943980
0.601773650 0.459916520 0.196617000
0.595400010 0.229357380 0.313923160
0.348842880 0.307805160 0.564677720
0.350401010 0.384467110 0.939833510
0.599128540 0.308370090 0.693579430
0.599865810 0.386426340 0.812223130
0.350025910 0.536813040 0.951667700
0.599068880 0.539919380 0.823317880
0.350648720 0.464485180 0.561695930
0.345567520 0.228970270 0.942711230
0.601087810 0.464629120 0.691796870
0.595454700 0.229691260 0.814741700
0.598552110 0.660051920 0.744007310
0.362499230 0.596555630 0.514038240
0.112200680 0.589587920 0.210088840
0.334473830 0.178028460 0.540646720
0.084143540 0.177226980 0.215975590
0.364097800 0.589080910 0.046464140
0.126616220 0.603203780 0.776226130
0.334321910 0.177396520 0.041042850
0.084493130 0.179361770 0.714133320
0.862361250 0.592502380 0.534017630
0.614425220 0.591074040 0.212175980
0.834234320 0.178343550 0.541021040
0.584552010 0.177657020 0.215916880
0.861760030 0.589751360 0.043750820
0.597097980 0.595618970 0.744943280
0.834432060 0.177412740 0.040911840
0.584340240 0.178806630 0.714499380
0.012469630 0.593727410 0.149921640
0.933426530 0.175149760 0.601253360
0.183151070 0.173751220 0.155825300
0.263359190 0.593755500 0.105818540
0.073149230 0.623942280 0.710583290
0.933393610 0.173891110 0.101107120
0.184007160 0.175700340 0.654305890
0.946431040 0.621467660 0.525410600
0.514233800 0.594420810 0.151730730
0.433546250 0.174686720 0.600896650
0.683502030 0.174117620 0.155730570
0.762936210 0.594106440 0.104712350
0.433338790 0.173981090 0.101214850
0.683681480 0.175411880 0.654432670
0.438365160 0.750909770 0.653399460
0.449911500 0.686233230 0.643844170
0.793642540 0.678890740 0.719958730
0.291980830 0.677451670 0.381691140
0.548125390 0.680231740 0.878294270
0.134767490 0.667346010 0.573188100
0.434344550 0.789579470 0.661441140
0.568362210 0.691419700 0.489677870
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)
0.84907498 0.30763897 0.06275475
0.84963050 0.38521631 0.44448221
0.09900217 0.30736315 0.19267270
0.09895853 0.38347743 0.31756489
0.85738078 0.54167696 0.43748300
0.10397317 0.53782355 0.30705417
0.84818799 0.45884370 0.06607641
0.84544268 0.22971937 0.44212612
0.09957284 0.45863960 0.19249730
0.09525040 0.22897716 0.31383539
0.33844353 0.66089787 0.51959725
0.84953454 0.30796425 0.56488073
0.84942718 0.38429973 0.93921607
0.09929567 0.30893053 0.69428093
0.10002718 0.38731553 0.81302993
0.85080900 0.53710858 0.94970504
0.10069356 0.54205101 0.82370415
0.85089108 0.46419592 0.56092166
0.84546166 0.22898248 0.94258679
0.10013169 0.46601830 0.69181588
0.09559717 0.23004579 0.81493928
0.34910461 0.30762691 0.06283250
0.34961565 0.38516394 0.44364316
0.59914666 0.30777899 0.19267150
0.60019203 0.38370714 0.31812366
0.35502232 0.54213981 0.43459577
0.60648404 0.53983112 0.31031437
0.35245173 0.45883393 0.06781806
0.34524672 0.22948265 0.44194398
0.60177365 0.45991652 0.19661700
0.59540001 0.22935738 0.31392316
0.34884288 0.30780516 0.56467772
0.35040101 0.38446711 0.93983351
0.59912854 0.30837009 0.69357943
0.59986581 0.38642634 0.81222313
0.35002591 0.53681304 0.95166770
0.59906888 0.53991938 0.82331788
0.35064872 0.46448518 0.56169593
0.34556752 0.22897027 0.94271123
0.60108781 0.46462912 0.69179687
0.59545470 0.22969126 0.81474170
0.59855211 0.66005192 0.74400731
0.36249923 0.59655563 0.51403824
0.11220068 0.58958792 0.21008884
0.33447383 0.17802846 0.54064672
0.08414354 0.17722698 0.21597559
0.36409780 0.58908091 0.04646414
0.12661622 0.60320378 0.77622613
0.33432191 0.17739652 0.04104285
0.08449313 0.17936177 0.71413332
0.86236125 0.59250238 0.53401763
0.61442522 0.59107404 0.21217598
0.83423432 0.17834355 0.54102104
0.58455201 0.17765702 0.21591688
0.86176003 0.58975136 0.04375082
0.59709798 0.59561897 0.74494328
0.83443206 0.17741274 0.04091184
0.58434024 0.17880663 0.71449938
0.01246963 0.59372741 0.14992164
0.93342653 0.17514976 0.60125336
0.18315107 0.17375122 0.15582530
0.26335919 0.59375550 0.10581854
0.07314923 0.62394228 0.71058329
0.93339361 0.17389111 0.10110712
0.18400716 0.17570034 0.65430589
0.94643104 0.62146766 0.52541060
0.51423380 0.59442081 0.15173073
0.43354625 0.17468672 0.60089665
0.68350203 0.17411762 0.15573057
0.76293621 0.59410644 0.10471235
0.43333879 0.17398109 0.10121485
0.68368148 0.17541188 0.65443267
0.43836516 0.75090977 0.65339946
0.44991150 0.68623323 0.64384417
0.79364254 0.67889074 0.71995873
0.29198083 0.67745167 0.38169114
0.54812539 0.68023174 0.87829427
0.13476749 0.66734601 0.57318810
0.43434455 0.78957947 0.66144114
0.56836221 0.69141970 0.48967787
position of ions in cartesian coordinates (Angst):
6.50654648 7.79132608 0.68008954
6.51080348 9.75606531 4.81696928
0.75866353 7.78434061 2.08804414
0.75832911 9.71202609 3.44153328
6.57019466 13.71861902 4.74111702
0.79675680 13.62102679 3.32762587
6.49974939 11.62076731 0.71608724
6.47871180 5.81791871 4.79143572
0.76303663 11.61559824 2.08614329
0.72991334 5.79912135 3.40111572
2.59352661 16.73803164 5.63101049
6.51006813 7.79956419 6.12175934
6.50924542 9.73285182 10.17852875
0.76091265 7.82403639 7.52410295
0.76651828 9.80923058 8.81101674
6.51983445 13.60291932 10.29220044
0.77162482 13.72809229 8.92669604
6.52046344 11.75631871 6.07885387
6.47885725 5.79925608 10.21505812
0.76731915 11.80247267 7.49738856
0.73257067 5.82618569 8.83170886
2.67522354 7.79102065 0.68093214
2.67913969 9.75473898 4.80787627
4.59132077 7.79487226 2.08803114
4.59933155 9.71784377 3.44758882
2.72057154 13.73034126 4.70982735
4.64754785 13.67187091 3.36295751
2.70087285 11.62051988 0.73496195
2.64566014 5.81192349 4.78946182
4.61145166 11.64793777 2.13078955
4.56260982 5.80875088 3.40206690
2.67321787 7.79553504 6.11955927
2.68515798 9.73709092 10.18522010
4.59118191 7.80984257 7.51650061
4.59683169 9.78671077 8.80227324
2.68228355 13.59543441 10.31347030
4.59072473 13.67410620 8.92250993
2.68705621 11.76364457 6.08724483
2.64811846 5.79894685 10.21640670
4.60619600 11.76729002 7.49718255
4.56302891 5.81720679 8.82956764
4.58676467 16.71660694 8.06300066
2.77786785 15.10848720 5.57076606
0.85980503 14.93202158 2.27678738
2.56310641 4.50878438 5.85912907
0.64480036 4.48848594 2.34058362
2.79011785 14.91918094 0.50354397
0.97027276 15.27685957 8.41216439
2.56194223 4.49277974 0.44479204
0.64747930 4.54255206 7.73924846
6.60836049 15.00583378 5.78728790
4.70840190 14.96965935 2.29940626
6.39282102 4.51676442 5.86318568
4.47948051 4.49937722 2.33994737
6.60375329 14.93616089 0.47413901
4.57562153 15.08476516 8.07314401
6.39433632 4.49319054 0.44337225
4.47785769 4.52849247 7.74321555
0.09555602 15.03685913 1.62473979
7.15294084 4.43587785 6.51593899
1.40350496 4.40045815 1.68871929
2.01814781 15.03757054 1.14678303
0.56054986 15.80208697 7.70077587
7.15268857 4.40400103 1.09572415
1.41006527 4.44982195 7.09088305
7.25259570 15.73941425 5.69401128
3.94062503 15.05442032 1.64434537
3.32230827 4.42415081 6.51207323
5.23774441 4.40973767 1.68769268
5.84645647 15.04645852 1.13479496
3.32071848 4.40627988 1.09689165
5.23911955 4.44251636 7.09225700
3.35923606 19.01769102 7.08105983
3.44771682 17.37968003 6.97750667
6.08176215 17.19372266 7.80237995
2.23747830 17.15727648 4.13648612
4.20033968 17.22768509 9.51830336
1.03273675 16.90133852 6.21178847
3.32842572 19.99704757 7.16820961
4.35541645 17.51103361 5.30676639
--------------------------------------------------------------------------------------------------------
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 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. 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 2353
Maximum index for augmentation-charges 4213 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2102836E+04 (-0.1160376E+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 = 23618.94043636
-Hartree energ DENC = -37794.13422008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.18124123
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01248382
eigenvalues EBANDS = -532.25132287
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.83597134 eV
energy without entropy = 2102.82348753 energy(sigma->0) = 2102.83181007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2241343E+04 (-0.2152522E+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 = 23618.94043636
-Hartree energ DENC = -37794.13422008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.18124123
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01544879
eigenvalues EBANDS = -2773.59744561
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.50718643 eV
energy without entropy = -138.52263522 energy(sigma->0) = -138.51233603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3260461E+03 (-0.3211881E+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 = 23618.94043636
-Hartree energ DENC = -37794.13422008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.18124123
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02996258
eigenvalues EBANDS = -3099.59810421
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.55325640 eV
energy without entropy = -464.52329382 energy(sigma->0) = -464.54326887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1273766E+02 (-0.1269182E+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 = 23618.94043636
-Hartree energ DENC = -37794.13422008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.18124123
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03051329
eigenvalues EBANDS = -3112.33521400
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.29091690 eV
energy without entropy = -477.26040361 energy(sigma->0) = -477.28074580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4660599E+00 (-0.4657870E+00)
number of electron 325.9999941 magnetization
augmentation part 12.2436841 magnetization
Broyden mixing:
rms(total) = 0.42987E+01 rms(broyden)= 0.42954E+01
rms(prec ) = 0.44926E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23618.94043636
-Hartree energ DENC = -37794.13422008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.18124123
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03055515
eigenvalues EBANDS = -3112.80123201
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.75697677 eV
energy without entropy = -477.72642162 energy(sigma->0) = -477.74679172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2933633E+02 (-0.1474921E+02)
number of electron 325.9999946 magnetization
augmentation part 9.3752821 magnetization
Broyden mixing:
rms(total) = 0.27241E+01 rms(broyden)= 0.27215E+01
rms(prec ) = 0.27757E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8996
0.8996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23618.94043636
-Hartree energ DENC = -38202.58026921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.67987583
PAW double counting = 19922.73851277 -19253.88108382
entropy T*S EENTRO = 0.04654147
eigenvalues EBANDS = -2695.24653569
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.42064808 eV
energy without entropy = -448.46718955 energy(sigma->0) = -448.43616190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.2687236E+01 (-0.2441343E+01)
number of electron 325.9999954 magnetization
augmentation part 8.8745725 magnetization
Broyden mixing:
rms(total) = 0.12538E+01 rms(broyden)= 0.12535E+01
rms(prec ) = 0.12837E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0980
1.0980 1.0980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23618.94043636
-Hartree energ DENC = -38244.33670148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.42535940
PAW double counting = 26899.54545365 -26230.49350779
entropy T*S EENTRO = -0.02329052
eigenvalues EBANDS = -2654.67303604
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73341222 eV
energy without entropy = -445.71012169 energy(sigma->0) = -445.72564871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2326555E+00 (-0.9248227E+00)
number of electron 325.9999958 magnetization
augmentation part 9.4633806 magnetization
Broyden mixing:
rms(total) = 0.95291E+00 rms(broyden)= 0.94882E+00
rms(prec ) = 0.10610E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0625
1.6051 0.7912 0.7912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23618.94043636
-Hartree energ DENC = -38251.25042432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.06804097
PAW double counting = 30813.05449785 -30143.37171298
entropy T*S EENTRO = -0.01398809
eigenvalues EBANDS = -2650.27479167
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96606767 eV
energy without entropy = -445.95207958 energy(sigma->0) = -445.96140498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2392
total energy-change (2. order) :-0.6060635E+00 (-0.7685773E+00)
number of electron 325.9999950 magnetization
augmentation part 9.0703438 magnetization
Broyden mixing:
rms(total) = 0.69168E+00 rms(broyden)= 0.68547E+00
rms(prec ) = 0.74886E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0951
2.1809 0.9019 0.9019 0.3957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23618.94043636
-Hartree energ DENC = -38279.95154992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.05313734
PAW double counting = 32750.80495402 -32081.54633463
entropy T*S EENTRO = 0.00379129
eigenvalues EBANDS = -2624.75843990
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.57213122 eV
energy without entropy = -446.57592251 energy(sigma->0) = -446.57339499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.4048483E+00 (-0.1135057E+00)
number of electron 325.9999949 magnetization
augmentation part 9.0248491 magnetization
Broyden mixing:
rms(total) = 0.57904E+00 rms(broyden)= 0.57880E+00
rms(prec ) = 0.64546E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1292
2.3054 1.0649 1.0649 0.6055 0.6055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23618.94043636
-Hartree energ DENC = -38304.99542512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34050693
PAW double counting = 34668.53862744 -33999.34750404
entropy T*S EENTRO = 0.00351038
eigenvalues EBANDS = -2601.52930911
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.16728294 eV
energy without entropy = -446.17079332 energy(sigma->0) = -446.16845307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.8701267E+00 (-0.9083202E-01)
number of electron 325.9999950 magnetization
augmentation part 9.0793647 magnetization
Broyden mixing:
rms(total) = 0.34343E+00 rms(broyden)= 0.34337E+00
rms(prec ) = 0.39271E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0938
2.4266 1.1311 1.1311 0.7069 0.7069 0.4600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23618.94043636
-Hartree energ DENC = -38306.39792594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41549746
PAW double counting = 34672.16176353 -34002.66896798
entropy T*S EENTRO = -0.00796015
eigenvalues EBANDS = -2599.62187372
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29715623 eV
energy without entropy = -445.28919608 energy(sigma->0) = -445.29450284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.1012084E+00 (-0.1089399E+00)
number of electron 325.9999952 magnetization
augmentation part 9.2118955 magnetization
Broyden mixing:
rms(total) = 0.79341E-01 rms(broyden)= 0.73643E-01
rms(prec ) = 0.78400E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0963
2.4630 1.3913 0.9199 0.9199 0.7407 0.7407 0.4983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23618.94043636
-Hartree energ DENC = -38308.89158579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52355517
PAW double counting = 34714.02729364 -34044.45863679
entropy T*S EENTRO = -0.04336594
eigenvalues EBANDS = -2597.17551871
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.19594784 eV
energy without entropy = -445.15258189 energy(sigma->0) = -445.18149252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2531402E-01 (-0.5621364E-02)
number of electron 325.9999952 magnetization
augmentation part 9.1900658 magnetization
Broyden mixing:
rms(total) = 0.86005E-01 rms(broyden)= 0.85943E-01
rms(prec ) = 0.98012E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1024
2.4661 1.6410 0.9649 0.9649 0.8075 0.8075 0.7213 0.4464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23618.94043636
-Hartree energ DENC = -38310.62736278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.70991953
PAW double counting = 34762.78986243 -34093.23374696
entropy T*S EENTRO = -0.02402172
eigenvalues EBANDS = -2595.65822293
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22126186 eV
energy without entropy = -445.19724014 energy(sigma->0) = -445.21325462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.4590353E-02 (-0.1490437E-02)
number of electron 325.9999952 magnetization
augmentation part 9.1960751 magnetization
Broyden mixing:
rms(total) = 0.31663E-01 rms(broyden)= 0.31206E-01
rms(prec ) = 0.35892E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1982
2.6562 2.3363 1.0635 1.0635 0.7838 0.7838 0.8165 0.8165 0.4633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23618.94043636
-Hartree energ DENC = -38312.48536704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82460215
PAW double counting = 34797.62244907 -34128.07837846
entropy T*S EENTRO = -0.03684791
eigenvalues EBANDS = -2593.88543989
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.21667150 eV
energy without entropy = -445.17982360 energy(sigma->0) = -445.20438887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1400899E-01 (-0.2081608E-02)
number of electron 325.9999952 magnetization
augmentation part 9.1592496 magnetization
Broyden mixing:
rms(total) = 0.10393E+00 rms(broyden)= 0.10375E+00
rms(prec ) = 0.11852E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1621
2.5900 2.5900 1.0673 1.0673 0.8331 0.8331 0.7292 0.7292 0.7299 0.4517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23618.94043636
-Hartree energ DENC = -38314.78694066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99480380
PAW double counting = 34827.96550294 -34158.43275721
entropy T*S EENTRO = -0.02266659
eigenvalues EBANDS = -2591.77093334
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.23068049 eV
energy without entropy = -445.20801390 energy(sigma->0) = -445.22312496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.9173869E-02 (-0.4727161E-03)
number of electron 325.9999952 magnetization
augmentation part 9.1895589 magnetization
Broyden mixing:
rms(total) = 0.32096E-01 rms(broyden)= 0.31512E-01
rms(prec ) = 0.35087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1457
2.5234 2.5234 1.0495 1.0495 1.1877 0.7697 0.7697 0.8449 0.8449 0.5903
0.4495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23618.94043636
-Hartree energ DENC = -38314.78213354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95731271
PAW double counting = 34784.47920412 -34114.91890630
entropy T*S EENTRO = -0.03673623
eigenvalues EBANDS = -2591.74255795
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22150662 eV
energy without entropy = -445.18477039 energy(sigma->0) = -445.20926121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.3578323E-02 (-0.8180530E-03)
number of electron 325.9999953 magnetization
augmentation part 9.2216655 magnetization
Broyden mixing:
rms(total) = 0.48479E-01 rms(broyden)= 0.47881E-01
rms(prec ) = 0.55116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0593
2.5226 2.5226 1.0392 1.0392 1.1454 0.7574 0.7574 0.8698 0.8698 0.4747
0.3570 0.3570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23618.94043636
-Hartree energ DENC = -38314.78882522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92753539
PAW double counting = 34754.03882684 -34084.46332408
entropy T*S EENTRO = -0.04984353
eigenvalues EBANDS = -2591.71176492
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22508495 eV
energy without entropy = -445.17524142 energy(sigma->0) = -445.20847044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.9172671E-03 (-0.1222409E-03)
number of electron 325.9999953 magnetization
augmentation part 9.2162911 magnetization
Broyden mixing:
rms(total) = 0.27667E-01 rms(broyden)= 0.27661E-01
rms(prec ) = 0.32012E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1544
2.8209 2.3500 1.0520 1.0520 1.4047 0.8692 0.8692 0.9565 0.9565 0.9030
0.6589 0.6589 0.4560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23618.94043636
-Hartree energ DENC = -38314.85726856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93662484
PAW double counting = 34756.70358872 -34087.13571322
entropy T*S EENTRO = -0.04591127
eigenvalues EBANDS = -2591.64779876
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22416768 eV
energy without entropy = -445.17825641 energy(sigma->0) = -445.20886392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.1390603E-02 (-0.2104494E-03)
number of electron 325.9999952 magnetization
augmentation part 9.2010081 magnetization
Broyden mixing:
rms(total) = 0.10647E-01 rms(broyden)= 0.10157E-01
rms(prec ) = 0.11503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1897
3.3563 2.4486 1.4769 1.1798 1.1798 0.9122 0.9122 1.0832 0.7895 0.7895
0.4563 0.6556 0.6556 0.7608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23618.94043636
-Hartree energ DENC = -38315.51992980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98499495
PAW double counting = 34780.59439758 -34111.05226643
entropy T*S EENTRO = -0.03943238
eigenvalues EBANDS = -2591.01563277
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22555828 eV
energy without entropy = -445.18612590 energy(sigma->0) = -445.21241416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2349525E-02 (-0.9531882E-04)
number of electron 325.9999952 magnetization
augmentation part 9.1979061 magnetization
Broyden mixing:
rms(total) = 0.17195E-01 rms(broyden)= 0.17148E-01
rms(prec ) = 0.18905E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1755
3.2048 2.4220 1.6976 1.2939 1.2939 0.8559 0.8559 0.8274 0.8274 0.9142
0.8609 0.8609 0.4564 0.6306 0.6306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23618.94043636
-Hartree energ DENC = -38315.74814888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00334468
PAW double counting = 34783.25421189 -34113.72016215
entropy T*S EENTRO = -0.03800779
eigenvalues EBANDS = -2590.80145612
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22790781 eV
energy without entropy = -445.18990002 energy(sigma->0) = -445.21523855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3106311E-03 (-0.2599539E-04)
number of electron 325.9999952 magnetization
augmentation part 9.2002181 magnetization
Broyden mixing:
rms(total) = 0.11199E-01 rms(broyden)= 0.11199E-01
rms(prec ) = 0.12566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1802
3.4037 2.5059 1.5326 1.5326 0.9300 0.9300 1.1945 1.1945 0.8251 0.8251
0.4562 0.7769 0.7487 0.7487 0.6397 0.6397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23618.94043636
-Hartree energ DENC = -38315.59489626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99411174
PAW double counting = 34773.74540342 -34104.20710884
entropy T*S EENTRO = -0.03873283
eigenvalues EBANDS = -2590.94930624
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22821844 eV
energy without entropy = -445.18948561 energy(sigma->0) = -445.21530750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.8228686E-03 (-0.4556642E-04)
number of electron 325.9999952 magnetization
augmentation part 9.2059079 magnetization
Broyden mixing:
rms(total) = 0.48495E-02 rms(broyden)= 0.46993E-02
rms(prec ) = 0.55002E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1996
3.1059 2.5827 2.0475 2.0475 0.9671 0.9671 1.1109 1.1109 0.7996 0.7996
0.8659 0.8659 0.7875 0.6452 0.6452 0.4562 0.5887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23618.94043636
-Hartree energ DENC = -38315.36936236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98116207
PAW double counting = 34761.92472269 -34092.37939177
entropy T*S EENTRO = -0.04138038
eigenvalues EBANDS = -2591.16710212
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22904131 eV
energy without entropy = -445.18766093 energy(sigma->0) = -445.21524785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.6931058E-03 (-0.2613599E-04)
number of electron 325.9999952 magnetization
augmentation part 9.2099656 magnetization
Broyden mixing:
rms(total) = 0.12300E-01 rms(broyden)= 0.12272E-01
rms(prec ) = 0.13733E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2114
3.4176 2.8077 2.1522 1.3398 1.3398 1.3974 0.9396 0.9396 0.8166 0.8166
0.9857 0.4562 0.7957 0.7957 0.7594 0.7594 0.6427 0.6427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23618.94043636
-Hartree energ DENC = -38315.06376523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96663163
PAW double counting = 34754.45076546 -34084.89788760
entropy T*S EENTRO = -0.04266258
eigenvalues EBANDS = -2591.46512666
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22973441 eV
energy without entropy = -445.18707184 energy(sigma->0) = -445.21551356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.4432314E-03 (-0.6119799E-05)
number of electron 325.9999952 magnetization
augmentation part 9.2070486 magnetization
Broyden mixing:
rms(total) = 0.51190E-02 rms(broyden)= 0.50850E-02
rms(prec ) = 0.54598E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3101
4.5315 2.7953 2.4175 1.8961 1.8961 0.9680 0.9680 1.0482 1.0482 0.9454
0.9454 0.8010 0.8010 0.4563 0.6574 0.6574 0.6939 0.6939 0.6706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23618.94043636
-Hartree energ DENC = -38315.02900790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97044554
PAW double counting = 34759.13847766 -34089.58724086
entropy T*S EENTRO = -0.04106818
eigenvalues EBANDS = -2591.50409448
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.23017765 eV
energy without entropy = -445.18910946 energy(sigma->0) = -445.21648825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.3365511E-03 (-0.2124095E-04)
number of electron 325.9999952 magnetization
augmentation part 9.2045051 magnetization
Broyden mixing:
rms(total) = 0.22314E-02 rms(broyden)= 0.21741E-02
rms(prec ) = 0.24079E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3302
5.3986 2.8013 2.5337 1.8287 1.8287 0.9719 0.9719 1.0994 1.0994 0.7958
0.7958 0.8774 0.8774 0.8638 0.8638 0.4562 0.6543 0.6543 0.6152 0.6152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23618.94043636
-Hartree energ DENC = -38315.01663752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97847444
PAW double counting = 34769.09013630 -34099.54198008
entropy T*S EENTRO = -0.04019497
eigenvalues EBANDS = -2591.52262294
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.23051420 eV
energy without entropy = -445.19031923 energy(sigma->0) = -445.21711587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.7656732E-04 (-0.2636215E-05)
number of electron 325.9999952 magnetization
augmentation part 9.2053906 magnetization
Broyden mixing:
rms(total) = 0.11281E-02 rms(broyden)= 0.11159E-02
rms(prec ) = 0.13036E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3738
6.3357 2.8467 2.5082 1.8803 1.8803 0.9721 0.9721 1.1094 1.1094 1.0057
1.0057 0.8060 0.8060 0.8660 0.8660 0.4562 0.7526 0.6806 0.6806 0.6553
0.6553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23618.94043636
-Hartree energ DENC = -38314.95941425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97737744
PAW double counting = 34768.91169278 -34099.36207694
entropy T*S EENTRO = -0.04075539
eigenvalues EBANDS = -2591.57972498
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.23059076 eV
energy without entropy = -445.18983537 energy(sigma->0) = -445.21700563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.4186771E-04 (-0.7445557E-06)
number of electron 325.9999952 magnetization
augmentation part 9.2048915 magnetization
Broyden mixing:
rms(total) = 0.45701E-03 rms(broyden)= 0.44663E-03
rms(prec ) = 0.50816E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4086
7.1172 2.7106 2.5109 2.0198 2.0198 0.9703 0.9703 1.2662 1.2662 1.0176
1.0176 0.9204 0.9204 0.7857 0.7857 0.4562 0.7842 0.7842 0.6781 0.6781
0.6552 0.6552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23618.94043636
-Hartree energ DENC = -38314.94350471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97829015
PAW double counting = 34769.03135455 -34099.48243613
entropy T*S EENTRO = -0.04047700
eigenvalues EBANDS = -2591.59617006
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.23063263 eV
energy without entropy = -445.19015563 energy(sigma->0) = -445.21714030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.2674255E-04 (-0.3740476E-06)
number of electron 325.9999952 magnetization
augmentation part 9.2049620 magnetization
Broyden mixing:
rms(total) = 0.56719E-03 rms(broyden)= 0.56429E-03
rms(prec ) = 0.65815E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4035
7.2363 2.6545 2.6545 1.8397 1.8397 1.9132 0.9707 0.9707 1.1296 1.1296
0.9808 0.9808 0.8025 0.8025 0.9137 0.9137 0.4562 0.6674 0.6674 0.6469
0.6469 0.7723 0.6913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23618.94043636
-Hartree energ DENC = -38314.92431984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97881076
PAW double counting = 34769.11133172 -34099.56305171
entropy T*S EENTRO = -0.04063950
eigenvalues EBANDS = -2591.61510138
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.23065937 eV
energy without entropy = -445.19001988 energy(sigma->0) = -445.21711288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1555321E-04 (-0.1009766E-06)
number of electron 325.9999952 magnetization
augmentation part 9.2048977 magnetization
Broyden mixing:
rms(total) = 0.36885E-03 rms(broyden)= 0.36867E-03
rms(prec ) = 0.42535E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4442
7.4932 2.8299 2.4230 2.4230 2.0318 2.0318 0.9708 0.9708 1.2387 1.2387
1.0301 1.0301 0.9362 0.9362 0.7988 0.7988 0.4562 0.8170 0.8170 0.7274
0.6786 0.6786 0.6520 0.6520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23618.94043636
-Hartree energ DENC = -38314.88658305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97826718
PAW double counting = 34769.14622592 -34099.59776854
entropy T*S EENTRO = -0.04058880
eigenvalues EBANDS = -2591.65253820
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.23067493 eV
energy without entropy = -445.19008613 energy(sigma->0) = -445.21714533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1735177E-04 (-0.1340940E-06)
number of electron 325.9999952 magnetization
augmentation part 9.2046976 magnetization
Broyden mixing:
rms(total) = 0.45217E-03 rms(broyden)= 0.44642E-03
rms(prec ) = 0.50331E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4507
7.6394 2.8089 2.8089 2.5557 2.0158 2.0158 0.9707 0.9707 1.2114 1.2114
1.0336 1.0336 0.9888 0.9888 0.8986 0.8986 0.7989 0.7989 0.4562 0.7514
0.7514 0.6791 0.6791 0.6512 0.6512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23618.94043636
-Hartree energ DENC = -38314.83496433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97731320
PAW double counting = 34768.64980227 -34099.10132214
entropy T*S EENTRO = -0.04044078
eigenvalues EBANDS = -2591.70339107
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.23069228 eV
energy without entropy = -445.19025150 energy(sigma->0) = -445.21721202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.8082625E-05 (-0.7843821E-07)
number of electron 325.9999952 magnetization
augmentation part 9.2046976 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23618.94043636
-Hartree energ DENC = -38314.81357633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97688460
PAW double counting = 34768.17508767 -34098.62657507
entropy T*S EENTRO = -0.04061652
eigenvalues EBANDS = -2591.72421529
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.23070036 eV
energy without entropy = -445.19008384 energy(sigma->0) = -445.21716152
--------------------------------------------------------------------------------------------------------
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 -89.7134 2 -89.7430 3 -89.7094 4 -89.7136 5 -89.8709
6 -89.8559 7 -89.5771 8 -90.0620 9 -89.5910 10 -90.0541
11 -90.6559 12 -89.6876 13 -89.7259 14 -89.7094 15 -89.8031
16 -89.8329 17 -89.8806 18 -89.7029 19 -90.0486 20 -89.7486
21 -90.0634 22 -89.7123 23 -89.7742 24 -89.7141 25 -89.7116
26 -89.9447 27 -89.8479 28 -89.5568 29 -90.0689 30 -89.5903
31 -90.0556 32 -89.6993 33 -89.7291 34 -89.6958 35 -89.7717
36 -89.8122 37 -90.0012 38 -89.7439 39 -90.0493 40 -89.7402
41 -90.0594 42 -90.5883 43 -76.5314 44 -76.6289 45 -76.8521
46 -76.8483 47 -76.5789 48 -76.3387 49 -76.8495 50 -76.8560
51 -76.4279 52 -76.6236 53 -76.8420 54 -76.8472 55 -76.6397
56 -76.6300 57 -76.8496 58 -76.8451 59 -39.8361 60 -40.1559
61 -40.1848 62 -39.7587 63 -40.1863 64 -40.1819 65 -40.1623
66 -40.2628 67 -39.7730 68 -40.1669 69 -40.1818 70 -39.8262
71 -40.1841 72 -40.1535 73 -37.9650 74 -69.2951 75 -80.8209
76 -80.3052 77 -80.6638 78 -80.6397 79 -78.0923 80 -80.0873
E-fermi : -0.7279 XC(G=0): -5.5296 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2144 2.00000
2 -24.9810 2.00000
3 -24.6716 2.00000
4 -24.3180 2.00000
5 -23.4719 2.00000
6 -22.3437 2.00000
7 -21.5873 2.00000
8 -21.5433 2.00000
9 -21.4320 2.00000
10 -21.0568 2.00000
11 -21.0546 2.00000
12 -21.0534 2.00000
13 -21.0511 2.00000
14 -20.8512 2.00000
15 -20.8377 2.00000
16 -20.7329 2.00000
17 -20.6701 2.00000
18 -20.6168 2.00000
19 -20.6048 2.00000
20 -20.5571 2.00000
21 -20.5476 2.00000
22 -20.2803 2.00000
23 -15.8328 2.00000
24 -12.2314 2.00000
25 -11.5561 2.00000
26 -11.2432 2.00000
27 -11.1540 2.00000
28 -10.8585 2.00000
29 -10.8188 2.00000
30 -10.6028 2.00000
31 -10.5366 2.00000
32 -10.3298 2.00000
33 -10.3093 2.00000
34 -10.2027 2.00000
35 -10.1885 2.00000
36 -10.1081 2.00000
37 -10.0868 2.00000
38 -9.9714 2.00000
39 -9.9149 2.00000
40 -9.9057 2.00000
41 -9.6259 2.00000
42 -9.5641 2.00000
43 -9.5052 2.00000
44 -9.4840 2.00000
45 -9.3738 2.00000
46 -9.2793 2.00000
47 -9.2248 2.00000
48 -9.0329 2.00000
49 -8.9592 2.00000
50 -8.7575 2.00000
51 -8.7258 2.00000
52 -8.6037 2.00000
53 -8.5473 2.00000
54 -8.3943 2.00000
55 -8.2619 2.00000
56 -8.0013 2.00000
57 -7.9847 2.00000
58 -7.8695 2.00000
59 -7.6815 2.00000
60 -7.6640 2.00000
61 -7.5638 2.00000
62 -7.5097 2.00000
63 -7.4933 2.00000
64 -7.3865 2.00000
65 -7.1786 2.00000
66 -7.0378 2.00000
67 -6.9960 2.00000
68 -6.9275 2.00000
69 -6.8877 2.00000
70 -6.8361 2.00000
71 -6.7996 2.00000
72 -6.7449 2.00000
73 -6.7117 2.00000
74 -6.6013 2.00000
75 -6.5461 2.00000
76 -6.4370 2.00000
77 -6.3663 2.00000
78 -6.2330 2.00000
79 -6.2020 2.00000
80 -6.1278 2.00000
81 -6.0157 2.00000
82 -5.8557 2.00000
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84 -5.6986 2.00000
85 -5.6864 2.00000
86 -5.6124 2.00000
87 -5.5912 2.00000
88 -5.5414 2.00000
89 -5.5254 2.00000
90 -5.4700 2.00000
91 -5.4386 2.00000
92 -5.2360 2.00000
93 -5.1980 2.00000
94 -5.1301 2.00000
95 -5.0655 2.00000
96 -4.9749 2.00000
97 -4.8862 2.00000
98 -4.8757 2.00000
99 -4.8710 2.00000
100 -4.8659 2.00000
101 -4.7499 2.00000
102 -4.6951 2.00000
103 -4.6556 2.00000
104 -4.6065 2.00000
105 -4.5917 2.00000
106 -4.5670 2.00000
107 -4.5246 2.00000
108 -4.5058 2.00000
109 -4.4869 2.00000
110 -4.4708 2.00000
111 -4.4225 2.00000
112 -4.3434 2.00000
113 -4.3242 2.00000
114 -4.3107 2.00000
115 -4.2481 2.00000
116 -4.2191 2.00000
117 -4.2055 2.00000
118 -4.1321 2.00000
119 -4.0588 2.00000
120 -3.9820 2.00000
121 -3.9758 2.00000
122 -3.9440 2.00000
123 -3.9253 2.00000
124 -3.8595 2.00000
125 -3.7257 2.00000
126 -3.6697 2.00000
127 -3.5978 2.00000
128 -3.5842 2.00000
129 -3.5670 2.00000
130 -3.4942 2.00000
131 -3.4131 2.00000
132 -3.3709 2.00000
133 -3.3553 2.00000
134 -3.3125 2.00000
135 -3.3046 2.00000
136 -3.0619 2.00000
137 -3.0297 2.00000
138 -2.5268 2.00000
139 -2.5140 2.00000
140 -2.5061 2.00000
141 -2.3644 2.00000
142 -2.3109 2.00000
143 -2.2935 2.00000
144 -2.2541 2.00000
145 -2.2267 2.00000
146 -2.2060 2.00000
147 -2.2003 2.00000
148 -2.1579 2.00000
149 -2.1217 2.00000
150 -2.1107 2.00000
151 -2.0866 2.00000
152 -2.0606 2.00000
153 -1.9499 2.00000
154 -1.9199 2.00000
155 -1.8323 2.00000
156 -1.8176 2.00000
157 -1.7016 2.00000
158 -1.6327 2.00000
159 -1.5076 2.00000
160 -1.3181 2.00025
161 -1.0296 2.05454
162 -0.8277 1.73900
163 -0.6809 0.61397
164 -0.5078 -0.06533
165 0.4375 -0.00000
166 0.7589 -0.00000
167 0.7654 -0.00000
168 0.8199 -0.00000
169 0.8333 -0.00000
170 0.8369 -0.00000
171 1.0140 -0.00000
172 1.0388 -0.00000
173 1.0870 -0.00000
174 1.1099 -0.00000
175 1.1624 -0.00000
176 1.3161 -0.00000
177 1.3374 -0.00000
178 1.4957 -0.00000
179 1.6837 -0.00000
180 1.7248 -0.00000
181 1.8221 -0.00000
182 1.8337 -0.00000
183 2.1904 -0.00000
184 2.1986 -0.00000
185 2.2637 -0.00000
186 2.3501 -0.00000
187 2.3793 -0.00000
188 2.4061 -0.00000
189 2.5244 -0.00000
190 2.5573 -0.00000
191 2.5911 -0.00000
192 2.6094 -0.00000
193 2.6514 -0.00000
194 2.6870 -0.00000
195 2.7215 -0.00000
196 2.9245 -0.00000
197 2.9351 -0.00000
198 2.9864 -0.00000
199 3.1100 -0.00000
200 3.2248 -0.00000
201 3.2846 -0.00000
202 3.3033 -0.00000
203 3.3188 -0.00000
204 3.3392 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2124 2.00000
2 -24.9819 2.00000
3 -24.6715 2.00000
4 -24.3170 2.00000
5 -23.4713 2.00000
6 -22.3427 2.00000
7 -21.4313 2.00000
8 -21.4275 2.00000
9 -21.3970 2.00000
10 -21.3942 2.00000
11 -21.2712 2.00000
12 -21.2453 2.00000
13 -20.7380 2.00000
14 -20.7345 2.00000
15 -20.7245 2.00000
16 -20.6996 2.00000
17 -20.6950 2.00000
18 -20.6808 2.00000
19 -20.6047 2.00000
20 -20.5511 2.00000
21 -20.4546 2.00000
22 -20.4216 2.00000
23 -15.8318 2.00000
24 -11.7074 2.00000
25 -11.6938 2.00000
26 -11.0833 2.00000
27 -11.0730 2.00000
28 -10.8848 2.00000
29 -10.8207 2.00000
30 -10.6986 2.00000
31 -10.6859 2.00000
32 -10.6598 2.00000
33 -10.5306 2.00000
34 -10.4376 2.00000
35 -10.4107 2.00000
36 -10.2569 2.00000
37 -10.1740 2.00000
38 -10.1579 2.00000
39 -10.1420 2.00000
40 -9.6956 2.00000
41 -9.6148 2.00000
42 -9.5792 2.00000
43 -9.4652 2.00000
44 -9.4373 2.00000
45 -9.3395 2.00000
46 -9.2696 2.00000
47 -9.2640 2.00000
48 -9.2545 2.00000
49 -9.1838 2.00000
50 -8.6742 2.00000
51 -8.5536 2.00000
52 -8.5493 2.00000
53 -8.3283 2.00000
54 -8.3180 2.00000
55 -8.2524 2.00000
56 -8.1721 2.00000
57 -7.9736 2.00000
58 -7.8203 2.00000
59 -7.7080 2.00000
60 -7.4215 2.00000
61 -7.4075 2.00000
62 -7.3808 2.00000
63 -7.3327 2.00000
64 -7.2715 2.00000
65 -7.2282 2.00000
66 -7.1606 2.00000
67 -6.9836 2.00000
68 -6.8649 2.00000
69 -6.7591 2.00000
70 -6.7198 2.00000
71 -6.5373 2.00000
72 -6.5169 2.00000
73 -6.3577 2.00000
74 -6.3529 2.00000
75 -6.2459 2.00000
76 -6.0730 2.00000
77 -5.9318 2.00000
78 -5.9125 2.00000
79 -5.8686 2.00000
80 -5.8208 2.00000
81 -5.8012 2.00000
82 -5.7614 2.00000
83 -5.7004 2.00000
84 -5.6586 2.00000
85 -5.5767 2.00000
86 -5.5498 2.00000
87 -5.4336 2.00000
88 -5.3634 2.00000
89 -5.3419 2.00000
90 -5.3103 2.00000
91 -5.2717 2.00000
92 -5.2459 2.00000
93 -5.2384 2.00000
94 -5.1647 2.00000
95 -5.1214 2.00000
96 -5.0565 2.00000
97 -5.0450 2.00000
98 -5.0270 2.00000
99 -4.9021 2.00000
100 -4.8793 2.00000
101 -4.8634 2.00000
102 -4.8201 2.00000
103 -4.7890 2.00000
104 -4.7799 2.00000
105 -4.7517 2.00000
106 -4.6492 2.00000
107 -4.5866 2.00000
108 -4.5422 2.00000
109 -4.4918 2.00000
110 -4.4690 2.00000
111 -4.4301 2.00000
112 -4.3956 2.00000
113 -4.3749 2.00000
114 -4.3154 2.00000
115 -4.3105 2.00000
116 -4.2599 2.00000
117 -4.2061 2.00000
118 -4.1673 2.00000
119 -4.1433 2.00000
120 -4.0931 2.00000
121 -4.0781 2.00000
122 -3.9472 2.00000
123 -3.9031 2.00000
124 -3.8253 2.00000
125 -3.7912 2.00000
126 -3.7737 2.00000
127 -3.7545 2.00000
128 -3.7154 2.00000
129 -3.6928 2.00000
130 -3.6623 2.00000
131 -3.5477 2.00000
132 -3.5015 2.00000
133 -3.3071 2.00000
134 -3.2470 2.00000
135 -3.2285 2.00000
136 -3.2119 2.00000
137 -3.1357 2.00000
138 -3.1125 2.00000
139 -2.9724 2.00000
140 -2.9525 2.00000
141 -2.9394 2.00000
142 -2.8971 2.00000
143 -2.7801 2.00000
144 -2.7754 2.00000
145 -2.5504 2.00000
146 -2.4895 2.00000
147 -2.3918 2.00000
148 -2.2931 2.00000
149 -2.2604 2.00000
150 -2.2086 2.00000
151 -2.2002 2.00000
152 -2.0886 2.00000
153 -2.0883 2.00000
154 -2.0378 2.00000
155 -2.0150 2.00000
156 -1.9099 2.00000
157 -1.9070 2.00000
158 -1.7927 2.00000
159 -1.7810 2.00000
160 -1.7285 2.00000
161 -1.6988 2.00000
162 -1.5758 2.00000
163 -1.5707 2.00000
164 -0.6842 0.64001
165 0.5039 -0.00000
166 0.5119 -0.00000
167 0.9742 -0.00000
168 0.9801 -0.00000
169 1.6113 -0.00000
170 1.6798 -0.00000
171 1.7452 -0.00000
172 1.7508 -0.00000
173 1.7668 -0.00000
174 1.7875 -0.00000
175 1.9125 -0.00000
176 1.9223 -0.00000
177 2.1084 -0.00000
178 2.1224 -0.00000
179 2.3056 -0.00000
180 2.3376 -0.00000
181 2.3720 -0.00000
182 2.3923 -0.00000
183 2.4893 -0.00000
184 2.4942 -0.00000
185 2.5059 -0.00000
186 2.5214 -0.00000
187 2.5314 -0.00000
188 2.5460 -0.00000
189 2.7193 -0.00000
190 2.7225 -0.00000
191 2.7625 -0.00000
192 2.7833 -0.00000
193 2.9392 -0.00000
194 2.9703 -0.00000
195 3.4423 -0.00000
196 3.4607 -0.00000
197 3.5413 -0.00000
198 3.5501 -0.00000
199 3.6049 -0.00000
200 3.6266 -0.00000
201 3.6452 -0.00000
202 3.6527 -0.00000
203 3.7423 -0.00000
204 3.8146 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2139 2.00000
2 -24.9805 2.00000
3 -24.6712 2.00000
4 -24.3177 2.00000
5 -23.4714 2.00000
6 -22.3432 2.00000
7 -21.5717 2.00000
8 -21.5597 2.00000
9 -21.4316 2.00000
10 -21.0562 2.00000
11 -21.0546 2.00000
12 -21.0533 2.00000
13 -21.0516 2.00000
14 -20.8511 2.00000
15 -20.8376 2.00000
16 -20.7372 2.00000
17 -20.6696 2.00000
18 -20.6018 2.00000
19 -20.5931 2.00000
20 -20.5791 2.00000
21 -20.5445 2.00000
22 -20.2819 2.00000
23 -15.8327 2.00000
24 -11.9849 2.00000
25 -11.9495 2.00000
26 -11.3497 2.00000
27 -11.3075 2.00000
28 -10.7553 2.00000
29 -10.6614 2.00000
30 -10.4042 2.00000
31 -10.2857 2.00000
32 -10.2067 2.00000
33 -10.2055 2.00000
34 -10.1611 2.00000
35 -10.0888 2.00000
36 -10.0697 2.00000
37 -10.0333 2.00000
38 -10.0079 2.00000
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51 -8.6687 2.00000
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55 -8.1508 2.00000
56 -8.1401 2.00000
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58 -7.9313 2.00000
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60 -7.6048 2.00000
61 -7.5824 2.00000
62 -7.4228 2.00000
63 -7.3752 2.00000
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65 -7.0583 2.00000
66 -6.9295 2.00000
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68 -6.8080 2.00000
69 -6.7496 2.00000
70 -6.7213 2.00000
71 -6.7172 2.00000
72 -6.7075 2.00000
73 -6.6765 2.00000
74 -6.6299 2.00000
75 -6.5106 2.00000
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78 -6.2663 2.00000
79 -6.2200 2.00000
80 -6.0947 2.00000
81 -6.0076 2.00000
82 -5.9948 2.00000
83 -5.8759 2.00000
84 -5.7684 2.00000
85 -5.7107 2.00000
86 -5.6231 2.00000
87 -5.5520 2.00000
88 -5.4627 2.00000
89 -5.4245 2.00000
90 -5.3265 2.00000
91 -5.3130 2.00000
92 -5.2991 2.00000
93 -5.2964 2.00000
94 -5.2835 2.00000
95 -5.2389 2.00000
96 -5.1953 2.00000
97 -5.1204 2.00000
98 -5.0782 2.00000
99 -5.0019 2.00000
100 -4.9127 2.00000
101 -4.8207 2.00000
102 -4.7606 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29744.47904-35421.40852 29295.80398 124.18462 36.31347 73.64951
Hartree 34161.60149-29079.49717 33232.54478 51.16043 35.61959 52.50383
E(xc) -1328.31804 -1329.76573 -1327.57114 0.33826 -0.09518 -0.06539
Local -68167.86572 60232.75813-66746.94598 -172.55855 -77.42601 -130.70259
n-local 893.33251 906.11825 909.83087 -0.60047 0.40402 2.48174
augment -22.84265 -19.99298 -24.69647 -0.46733 0.14026 1.07326
Kinetic 4570.27477 4548.27417 4500.10537 -3.83546 4.57553 0.11913
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.7819511 -18.9571858 -16.3719311 -1.7785079 -0.4683390 -0.9405034
in kB -3.6426857 -14.4407726 -12.4714363 -1.3547912 -0.3567606 -0.7164352
external PRESSURE = -10.1849649 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.259E+02 0.626E+03 0.501E+02 -.496E+02 -.647E+03 -.565E+02 0.236E+02 0.211E+02 0.634E+01 0.208E-06 0.334E-02 -.471E-03
0.262E+02 0.627E+03 -.498E+02 -.500E+02 -.648E+03 0.563E+02 0.238E+02 0.209E+02 -.652E+01 -.490E-05 0.258E-02 -.149E-04
-.403E+02 -.449E+03 0.676E+01 0.626E+02 0.471E+03 -.138E+02 -.223E+02 -.213E+02 0.714E+01 0.201E-03 -.651E-02 -.592E-03
-.104E+02 -.198E+03 -.215E+02 0.966E+01 0.193E+03 0.465E+01 0.722E+00 0.504E+01 0.168E+02 0.219E-02 -.113E-01 0.396E-02
0.262E+02 0.628E+03 0.509E+02 -.500E+02 -.649E+03 -.573E+02 0.238E+02 0.209E+02 0.645E+01 -.546E-05 0.269E-02 0.206E-03
0.261E+02 0.624E+03 -.506E+02 -.498E+02 -.644E+03 0.566E+02 0.237E+02 0.207E+02 -.599E+01 -.367E-04 0.340E-02 0.288E-03
0.408E+02 -.857E+02 0.316E+02 -.459E+02 0.866E+02 -.361E+02 0.510E+01 -.959E+00 0.449E+01 -.293E-04 -.991E-03 -.157E-03
-.412E+02 0.110E+03 -.310E+02 0.465E+02 -.110E+03 0.357E+02 -.528E+01 0.797E+00 -.467E+01 0.321E-04 0.573E-03 -.719E-05
-.417E+02 0.110E+03 0.312E+02 0.470E+02 -.111E+03 -.359E+02 -.530E+01 0.854E+00 0.470E+01 0.263E-04 0.431E-03 -.871E-05
0.414E+02 -.846E+02 -.281E+02 -.465E+02 0.856E+02 0.325E+02 0.510E+01 -.105E+01 -.437E+01 0.681E-05 -.101E-02 -.136E-03
0.345E+02 -.104E+03 0.258E+02 -.379E+02 0.109E+03 -.318E+02 0.331E+01 -.468E+01 0.593E+01 -.363E-03 -.127E-02 0.307E-03
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.529E+01 0.861E+00 -.470E+01 0.117E-04 0.440E-03 0.364E-04
-.413E+02 0.109E+03 0.302E+02 0.466E+02 -.110E+03 -.349E+02 -.528E+01 0.878E+00 0.464E+01 -.388E-04 0.578E-03 0.350E-04
-.331E+02 -.119E+03 0.259E+02 0.382E+02 0.125E+03 -.266E+02 -.516E+01 -.617E+01 0.566E+00 0.103E-03 -.126E-02 -.126E-03
0.363E+02 -.814E+02 0.308E+02 -.413E+02 0.822E+02 -.352E+02 0.506E+01 -.816E+00 0.444E+01 -.413E-04 -.103E-02 -.189E-03
-.413E+02 0.110E+03 -.310E+02 0.466E+02 -.111E+03 0.357E+02 -.528E+01 0.826E+00 -.468E+01 0.138E-04 0.570E-03 -.202E-04
-.416E+02 0.110E+03 0.312E+02 0.469E+02 -.111E+03 -.359E+02 -.530E+01 0.864E+00 0.470E+01 0.418E-04 0.430E-03 -.254E-04
0.349E+02 -.847E+02 -.336E+02 -.399E+02 0.857E+02 0.381E+02 0.503E+01 -.992E+00 -.451E+01 0.178E-04 -.103E-02 -.113E-03
-.417E+02 0.110E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.530E+01 0.841E+00 -.470E+01 0.370E-04 0.435E-03 0.557E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.831E+00 0.466E+01 -.503E-04 0.578E-03 0.427E-04
0.467E+01 -.574E+02 -.262E+01 -.452E+01 0.512E+02 0.216E+01 -.202E+00 0.676E+01 0.606E+00 -.320E-03 0.225E-02 0.433E-03
0.546E+02 -.547E+03 -.101E+03 -.616E+02 0.560E+03 0.105E+03 0.671E+01 -.126E+02 -.366E+01 -.341E-02 -.157E-02 0.334E-02
-.219E+03 -.797E+03 -.744E+02 0.264E+03 0.813E+03 0.666E+02 -.446E+02 -.160E+02 0.765E+01 0.627E-02 -.495E-02 0.417E-02
0.902E+02 -.802E+03 0.361E+03 -.100E+03 0.815E+03 -.405E+03 0.102E+02 -.131E+02 0.445E+02 -.434E-02 -.491E-02 -.625E-02
0.475E+02 -.800E+03 -.334E+03 -.596E+02 0.817E+03 0.378E+03 0.120E+02 -.167E+02 -.439E+02 0.209E-02 -.448E-02 0.822E-02
0.199E+03 -.749E+03 -.162E+02 -.231E+03 0.758E+03 0.283E+02 0.328E+02 -.978E+01 -.121E+02 -.616E-02 -.612E-02 -.199E-02
0.250E+02 -.837E+03 -.439E+02 -.264E+02 0.884E+03 0.480E+02 0.142E+01 -.470E+02 -.422E+01 -.793E-03 0.784E-02 0.138E-02
-.228E+03 -.804E+03 0.265E+03 0.248E+03 0.814E+03 -.274E+03 -.202E+02 -.110E+02 0.901E+01 0.627E-02 -.205E-02 -.146E-01
-----------------------------------------------------------------------------------------------
-.772E+02 0.538E+02 0.389E+02 0.313E-12 -.114E-11 -.227E-12 0.773E+02 -.537E+02 -.388E+02 -.174E-02 -.103E+00 -.444E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50655 7.79133 0.68009 0.001256 -0.005155 0.019128
6.51080 9.75607 4.81697 0.013702 -0.000862 0.009290
0.75866 7.78434 2.08804 0.004898 0.006485 -0.006658
0.75833 9.71203 3.44153 0.013934 -0.000458 -0.001359
6.57019 13.71862 4.74112 0.031570 0.059246 0.004776
0.79676 13.62103 3.32763 0.041223 0.052179 0.058229
6.49975 11.62077 0.71609 0.056854 -0.004177 0.003488
6.47871 5.81792 4.79144 -0.002701 -0.006735 -0.005924
0.76304 11.61560 2.08614 0.031704 0.022023 0.060306
0.72991 5.79912 3.40112 -0.000582 -0.006563 0.005498
2.59353 16.73803 5.63101 0.219437 0.178286 -0.014389
6.51007 7.79956 6.12176 -0.002395 0.003923 0.012183
6.50925 9.73285 10.17853 0.003473 -0.018759 -0.008689
0.76091 7.82404 7.52410 0.006147 0.017656 -0.019533
0.76652 9.80923 8.81102 0.008438 0.041845 -0.023300
6.51983 13.60292 10.29220 -0.050126 0.022344 -0.042131
0.77162 13.72809 8.92670 0.072174 0.203118 0.041909
6.52046 11.75632 6.07885 0.008091 -0.029754 0.070939
6.47886 5.79926 10.21506 -0.002713 -0.006772 -0.004022
0.76732 11.80247 7.49739 0.009140 0.019521 -0.025675
0.73257 5.82619 8.83171 -0.000491 -0.008534 0.011219
2.67522 7.79102 0.68093 -0.000813 0.005326 0.016102
2.67914 9.75474 4.80788 -0.019290 0.093139 0.049639
4.59132 7.79487 2.08803 -0.001749 -0.011307 -0.016980
4.59933 9.71784 3.44759 -0.010986 0.020284 -0.011283
2.72057 13.73034 4.70983 -0.007263 -0.470718 -0.324474
4.64755 13.67187 3.36296 0.025825 -0.049555 -0.028228
2.70087 11.62052 0.73496 -0.018057 -0.037852 0.017429
2.64566 5.81192 4.78946 0.003005 0.003033 -0.007692
4.61145 11.64794 2.13079 0.000838 0.000602 -0.019037
4.56261 5.80875 3.40207 0.001400 -0.013939 0.008982
2.67322 7.79554 6.11956 0.003970 0.046014 0.004059
2.68516 9.73709 10.18522 0.001329 -0.014313 -0.011311
4.59118 7.80984 7.51650 -0.003535 -0.003771 -0.013092
4.59683 9.78671 8.80227 -0.007519 -0.012263 0.023233
2.68228 13.59543 10.31347 0.037495 -0.005729 -0.018862
4.59072 13.67411 8.92251 -0.003013 -0.002015 0.062809
2.68706 11.76364 6.08724 -0.000956 0.099171 0.008286
2.64812 5.79895 10.21641 0.003443 -0.008124 -0.005536
4.60620 11.76729 7.49718 -0.032041 0.002287 -0.047809
4.56303 5.81721 8.82957 -0.000676 -0.007903 0.007989
4.58676 16.71661 8.06300 0.058108 -0.163301 0.190329
2.77787 15.10849 5.57077 0.077388 0.018840 0.362919
0.85981 14.93202 2.27679 -0.024491 -0.008841 -0.018020
2.56311 4.50878 5.85913 0.002720 0.014527 -0.000535
0.64480 4.48849 2.34058 0.003383 0.002781 0.002642
2.79012 14.91918 0.50354 -0.024343 -0.023092 0.030902
0.97027 15.27686 8.41216 0.203345 -0.264600 0.058396
2.56194 4.49278 0.44479 0.002766 0.005705 -0.002317
0.64748 4.54255 7.73925 0.002328 0.005100 0.002182
6.60836 15.00583 5.78729 0.037310 -0.123848 -0.011085
4.70840 14.96966 2.29941 0.019981 0.000104 -0.051887
6.39282 4.51676 5.86319 0.001616 0.003058 -0.003287
4.47948 4.49938 2.33995 0.000815 0.002020 -0.000433
6.60375 14.93616 0.47414 -0.028546 0.014851 0.054982
4.57562 15.08477 8.07314 -0.002881 -0.022408 -0.033110
6.39434 4.49319 0.44337 0.002539 0.004810 -0.003190
4.47786 4.52849 7.74322 0.002902 0.002180 0.001214
0.09556 15.03686 1.62474 -0.004568 -0.018264 0.008610
7.15294 4.43588 6.51594 0.000735 -0.001739 -0.000070
1.40350 4.40046 1.68872 0.000351 -0.001370 -0.001636
2.01815 15.03757 1.14678 0.025028 0.024056 -0.005196
0.56055 15.80209 7.70078 -0.122065 -0.030088 -0.047752
7.15269 4.40400 1.09572 0.000181 -0.001531 -0.001062
1.41007 4.44982 7.09088 0.000913 -0.001180 -0.001783
7.25260 15.73941 5.69401 -0.066739 0.083737 -0.121259
3.94063 15.05442 1.64435 0.003113 0.005110 0.039859
3.32231 4.42415 6.51207 0.003118 0.002434 -0.000316
5.23774 4.40974 1.68769 0.000303 0.000072 -0.000832
5.84646 15.04646 1.13479 -0.009050 0.016690 -0.008011
3.32072 4.40628 1.09689 -0.000315 -0.001686 0.000062
5.23912 4.44252 7.09226 0.002530 -0.005054 -0.002681
3.35924 19.01769 7.08106 -0.052872 0.589247 0.150060
3.44772 17.37968 6.97751 -0.258594 0.348007 0.484651
6.08176 17.19372 7.80238 0.004172 0.059918 -0.136253
2.23748 17.15728 4.13649 -0.128042 0.372330 -0.402747
4.20034 17.22769 9.51830 -0.069660 0.028092 0.177630
1.03274 16.90134 6.21179 0.151941 -0.117374 -0.066060
3.32843 19.99705 7.16821 -0.003348 -0.361825 -0.047799
4.35542 17.51103 5.30677 -0.246513 -0.628690 -0.436625
-----------------------------------------------------------------------------------
total drift: 0.064500 0.000799 0.091397
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.2307003621 eV
energy without entropy= -445.1900838430 energy(sigma->0) = -445.21716152
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.713
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 1.788
6 0.710 0.923 0.152 1.784
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 0.912 0.474 1.990
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 0.915 0.170 1.789
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 1.691
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 0.923 0.178 1.804
27 0.711 0.922 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 0.936 0.059 1.721
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 0.912 0.054 1.692
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 0.628 0.962 0.495 2.084
43 1.236 2.983 0.005 4.224
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 1.241 2.953 0.009 4.202
49 1.247 2.931 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.941 0.010 4.195
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.236 2.974 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 0.146 0.006 0.000 0.152
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.136 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 0.131 0.007 0.000 0.139
74 1.026 2.039 0.008 3.073
75 1.474 3.752 0.006 5.231
76 1.474 3.757 0.006 5.237
77 1.475 3.749 0.006 5.230
78 1.471 3.751 0.004 5.225
79 1.471 3.741 0.007 5.219
80 1.493 3.634 0.003 5.130
--------------------------------------------------
tot 61.82 110.37 5.03 177.21
total amount of memory used by VASP MPI-rank0 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. 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): 820.018
User time (sec): 818.194
System time (sec): 1.824
Elapsed time (sec): 820.050
Maximum memory used (kb): 1586436.
Average memory used (kb): N/A
Minor page faults: 180588
Major page faults: 0
Voluntary context switches: 8715