iterations/neb0_image09_iter72_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 2024.09.20 00:18:12
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.850 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.100 0.308 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 23 2.35 2 2.35 3 2.36
5 0.861 0.542 0.439- 51 1.63 6 2.37 18 2.38 27 2.39
6 0.105 0.538 0.305- 44 1.68 9 2.35 5 2.37 26 2.38
7 0.849 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.354 0.660 0.518- 76 1.62 80 1.69 43 1.71 74 1.73 78 1.79
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 35 2.35 15 2.36 1 2.36
14 0.100 0.310 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.812- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.104 0.544 0.821- 48 1.61 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.561- 2 2.36 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.101 0.467 0.691- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.350 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.35 38 2.36
24 0.600 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.541 0.435- 43 1.61 6 2.38 38 2.38 27 2.38
27 0.609 0.541 0.310- 52 1.67 26 2.38 30 2.38 5 2.39
28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.460 0.198- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.939- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.353 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.600 0.542 0.819- 56 1.62 40 2.39 36 2.39 16 2.40
38 0.351 0.464 0.561- 23 2.36 26 2.38 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39
42 0.587 0.663 0.746- 75 1.59 77 1.60 56 1.67 74 1.68
43 0.341 0.592 0.524- 26 1.61 11 1.71
44 0.113 0.590 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.085 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.111 0.604 0.779- 63 1.00 17 1.61
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.875 0.591 0.539- 66 0.99 5 1.63
52 0.617 0.591 0.209- 67 1.01 27 1.67
53 0.835 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.02 16 1.67
56 0.592 0.597 0.745- 37 1.62 42 1.67
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.012 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.184 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.114 0.625 0.700- 48 1.00
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.947 0.623 0.529- 51 0.99
67 0.515 0.596 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.762 0.595 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.433 0.754 0.656- 79 0.99
74 0.440 0.689 0.648- 42 1.68 11 1.73
75 0.782 0.682 0.718- 42 1.59
76 0.265 0.684 0.394- 11 1.62
77 0.548 0.679 0.886- 42 1.60
78 0.140 0.661 0.585- 11 1.79
79 0.437 0.793 0.659- 73 0.99
80 0.554 0.659 0.452- 11 1.69
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.849705930 0.307906670 0.062678920
0.850133460 0.385258910 0.444533220
0.099646970 0.307619290 0.192795790
0.099940250 0.383582470 0.318267560
0.861332180 0.542378800 0.439357010
0.105326710 0.537986590 0.304781400
0.849426850 0.458874220 0.065689820
0.845875320 0.229871260 0.442284420
0.100105590 0.458638140 0.192907650
0.095711670 0.229130300 0.313731130
0.353560550 0.659525990 0.517619090
0.850095240 0.308124760 0.565185500
0.850182160 0.384449640 0.938300870
0.100077370 0.309542700 0.694409650
0.100800010 0.388254700 0.812276170
0.852043190 0.537812920 0.951156550
0.103513350 0.543622780 0.820865870
0.851237900 0.464283050 0.560783050
0.846061220 0.229207280 0.942594280
0.101298120 0.466948080 0.690758290
0.096307250 0.230448010 0.814892700
0.349540710 0.307839840 0.062742220
0.350107350 0.385393030 0.444163370
0.599560950 0.308071630 0.192700860
0.600346950 0.384037670 0.318453620
0.354227020 0.541354380 0.435382120
0.609153240 0.541187460 0.310211560
0.353433220 0.458614670 0.068486920
0.345604760 0.229852780 0.442085500
0.603366820 0.460493950 0.197540680
0.595803580 0.229551860 0.313866850
0.349227280 0.308173670 0.564539260
0.350624470 0.384593390 0.939411340
0.599297850 0.308725450 0.693543330
0.600011430 0.386855380 0.812248320
0.353438220 0.536962670 0.953841110
0.600041450 0.541721730 0.819313670
0.351378840 0.464327800 0.560695350
0.346246090 0.229166050 0.942750070
0.601021970 0.465130480 0.691083970
0.595996690 0.229936000 0.814607670
0.586994510 0.663044640 0.745926270
0.341354860 0.592330280 0.523964930
0.112660120 0.589635650 0.208358490
0.334857010 0.178378100 0.540542060
0.084648240 0.177416160 0.215961960
0.363934220 0.589218200 0.047215530
0.111343080 0.604459950 0.778757340
0.334851410 0.177679300 0.041102640
0.084968200 0.179881250 0.713962260
0.875268280 0.590606380 0.538894700
0.617397980 0.591122250 0.209444090
0.834684760 0.178412220 0.540785660
0.585018290 0.177896470 0.215876920
0.861157790 0.590099590 0.044659600
0.592354190 0.597265920 0.744968800
0.834898360 0.177678480 0.040857550
0.584901770 0.179097370 0.714408950
0.012053920 0.594190750 0.148938310
0.933809660 0.175208200 0.601051980
0.183633580 0.173832220 0.155828820
0.263262290 0.594242360 0.106796680
0.114111120 0.625490350 0.700340340
0.933894980 0.173989430 0.100952350
0.184531680 0.176005140 0.654238550
0.947131480 0.622731150 0.528938030
0.514763560 0.595648380 0.151959620
0.434054610 0.174814690 0.600570820
0.683990250 0.174298870 0.155719910
0.761746630 0.594743090 0.105920190
0.433882900 0.174136860 0.101222420
0.684220160 0.175487320 0.654394360
0.433178650 0.754066130 0.655925760
0.439654470 0.688731600 0.648071430
0.781814610 0.681599310 0.718029030
0.265469590 0.683775750 0.394278510
0.547756150 0.678630070 0.886177270
0.139972200 0.660724840 0.584506310
0.437009570 0.792922330 0.659433080
0.553997400 0.659486770 0.451733080
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)
0.84970593 0.30790667 0.06267892
0.85013346 0.38525891 0.44453322
0.09964697 0.30761929 0.19279579
0.09994025 0.38358247 0.31826756
0.86133218 0.54237880 0.43935701
0.10532671 0.53798659 0.30478140
0.84942685 0.45887422 0.06568982
0.84587532 0.22987126 0.44228442
0.10010559 0.45863814 0.19290765
0.09571167 0.22913030 0.31373113
0.35356055 0.65952599 0.51761909
0.85009524 0.30812476 0.56518550
0.85018216 0.38444964 0.93830087
0.10007737 0.30954270 0.69440965
0.10080001 0.38825470 0.81227617
0.85204319 0.53781292 0.95115655
0.10351335 0.54362278 0.82086587
0.85123790 0.46428305 0.56078305
0.84606122 0.22920728 0.94259428
0.10129812 0.46694808 0.69075829
0.09630725 0.23044801 0.81489270
0.34954071 0.30783984 0.06274222
0.35010735 0.38539303 0.44416337
0.59956095 0.30807163 0.19270086
0.60034695 0.38403767 0.31845362
0.35422702 0.54135438 0.43538212
0.60915324 0.54118746 0.31021156
0.35343322 0.45861467 0.06848692
0.34560476 0.22985278 0.44208550
0.60336682 0.46049395 0.19754068
0.59580358 0.22955186 0.31386685
0.34922728 0.30817367 0.56453926
0.35062447 0.38459339 0.93941134
0.59929785 0.30872545 0.69354333
0.60001143 0.38685538 0.81224832
0.35343822 0.53696267 0.95384111
0.60004145 0.54172173 0.81931367
0.35137884 0.46432780 0.56069535
0.34624609 0.22916605 0.94275007
0.60102197 0.46513048 0.69108397
0.59599669 0.22993600 0.81460767
0.58699451 0.66304464 0.74592627
0.34135486 0.59233028 0.52396493
0.11266012 0.58963565 0.20835849
0.33485701 0.17837810 0.54054206
0.08464824 0.17741616 0.21596196
0.36393422 0.58921820 0.04721553
0.11134308 0.60445995 0.77875734
0.33485141 0.17767930 0.04110264
0.08496820 0.17988125 0.71396226
0.87526828 0.59060638 0.53889470
0.61739798 0.59112225 0.20944409
0.83468476 0.17841222 0.54078566
0.58501829 0.17789647 0.21587692
0.86115779 0.59009959 0.04465960
0.59235419 0.59726592 0.74496880
0.83489836 0.17767848 0.04085755
0.58490177 0.17909737 0.71440895
0.01205392 0.59419075 0.14893831
0.93380966 0.17520820 0.60105198
0.18363358 0.17383222 0.15582882
0.26326229 0.59424236 0.10679668
0.11411112 0.62549035 0.70034034
0.93389498 0.17398943 0.10095235
0.18453168 0.17600514 0.65423855
0.94713148 0.62273115 0.52893803
0.51476356 0.59564838 0.15195962
0.43405461 0.17481469 0.60057082
0.68399025 0.17429887 0.15571991
0.76174663 0.59474309 0.10592019
0.43388290 0.17413686 0.10122242
0.68422016 0.17548732 0.65439436
0.43317865 0.75406613 0.65592576
0.43965447 0.68873160 0.64807143
0.78181461 0.68159931 0.71802903
0.26546959 0.68377575 0.39427851
0.54775615 0.67863007 0.88617727
0.13997220 0.66072484 0.58450631
0.43700957 0.79292233 0.65943308
0.55399740 0.65948677 0.45173308
position of ions in cartesian coordinates (Angst):
6.51138151 7.79810591 0.67926775
6.51465772 9.75714421 4.81752208
0.76360470 7.79082766 2.08937810
0.76585213 9.71468635 3.44914830
6.60047463 13.73639396 4.76142615
0.80712911 13.62515598 3.30299527
6.50924289 11.62154027 0.71189766
6.48202716 5.82176551 4.79315125
0.76711915 11.61556126 2.09059036
0.73344810 5.80299980 3.39998583
2.70936985 16.70328713 5.60957266
6.51436483 7.80362930 6.12506221
6.51503091 9.73664847 10.16861049
0.76690289 7.83954033 7.52549792
0.77244056 9.83301618 8.80284805
6.52929217 13.62075757 10.30793083
0.79323315 13.76789925 8.89593686
6.52312115 11.75852538 6.07735172
6.48345173 5.80494941 10.21513929
0.77625762 11.82602046 7.48592719
0.73801209 5.83637239 8.83120406
2.67856541 7.79641336 0.67995375
2.68290763 9.76054096 4.81351392
4.59449552 7.80228372 2.08834932
4.60051871 9.72621484 3.45116468
2.71447708 13.71044930 4.71834923
4.66800219 13.70622185 3.36184333
2.70839411 11.61496686 0.74221056
2.64840384 5.82129748 4.79099551
4.62366028 11.66256188 2.14079971
4.56570241 5.81367632 3.40145666
2.67616357 7.80486800 6.11805874
2.68687038 9.74028911 10.18064494
4.59247935 7.81884249 7.51610939
4.59794759 9.79757672 8.80254623
2.70843242 13.59922397 10.33702411
4.59817764 13.71975288 8.87911526
2.69265119 11.75965873 6.07640129
2.65331841 5.80390522 10.21682762
4.60569146 11.77998756 7.48945666
4.56718224 5.82340512 8.82811512
4.49819763 16.79240116 8.08379693
2.61583643 15.00147514 5.67834418
0.86332577 14.93323040 2.25803513
2.56604275 4.51763944 5.85799485
0.64866793 4.49327715 2.34043591
2.78886432 14.92265798 0.51168697
0.85323316 15.30867359 8.43959577
2.56599984 4.49994149 0.44544000
0.65111981 4.55570851 7.73739464
6.70726836 14.95781530 5.84014198
4.73118246 14.97088033 2.26980006
6.39627278 4.51850357 5.86063480
4.48305366 4.50544158 2.33951431
6.59913826 14.94498024 0.48398770
4.53926939 15.12647614 8.07342058
6.39790962 4.49992072 0.44278389
4.48216075 4.53585581 7.74223554
0.09237039 15.04859377 1.61408319
7.15587681 4.43735791 6.51375658
1.40720249 4.40250957 1.68875744
2.01740525 15.04990086 1.15738339
0.87444492 15.84129370 7.58977035
7.15653062 4.40649110 1.09404686
1.41408472 4.45754138 7.09015327
7.25796324 15.77141365 5.73223895
3.94468464 15.08551000 1.64682591
3.32620388 4.42739180 6.50854212
5.24148568 4.41432804 1.68757715
5.83734060 15.06258245 1.14788464
3.32488805 4.41022494 1.09697368
5.24324751 4.44442696 7.09184182
3.31949131 19.09762962 7.10843800
3.36911617 17.44295425 7.02331859
5.99112354 17.26232044 7.78146729
2.03432002 17.31744140 4.27289873
4.19751015 17.18712088 9.60373348
1.07262097 16.73364944 6.33444685
3.34884804 20.08170951 7.14644774
4.24533748 16.70229383 4.89554884
--------------------------------------------------------------------------------------------------------
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 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. 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 2356
Maximum index for augmentation-charges 4210 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2096899E+04 (-0.1161119E+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 = 24075.03152661
-Hartree energ DENC = -38249.14067955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.24371451
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00516934
eigenvalues EBANDS = -539.32856616
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.89851764 eV
energy without entropy = 2096.89334830 energy(sigma->0) = 2096.89679453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2236377E+04 (-0.2144090E+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 = 24075.03152661
-Hartree energ DENC = -38249.14067955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.24371451
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02047986
eigenvalues EBANDS = -2775.72094905
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.47855473 eV
energy without entropy = -139.49903459 energy(sigma->0) = -139.48538135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.3264949E+03 (-0.3229654E+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 = 24075.03152661
-Hartree energ DENC = -38249.14067955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.24371451
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01467549
eigenvalues EBANDS = -3102.18067024
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.97343127 eV
energy without entropy = -465.95875578 energy(sigma->0) = -465.96853944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1327139E+02 (-0.1321450E+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 = 24075.03152661
-Hartree energ DENC = -38249.14067955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.24371451
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01616115
eigenvalues EBANDS = -3115.45057392
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.24482061 eV
energy without entropy = -479.22865946 energy(sigma->0) = -479.23943356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4782282E+00 (-0.4779625E+00)
number of electron 325.9999863 magnetization
augmentation part 12.2054746 magnetization
Broyden mixing:
rms(total) = 0.42744E+01 rms(broyden)= 0.42711E+01
rms(prec ) = 0.44571E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.03152661
-Hartree energ DENC = -38249.14067955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.24371451
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01625396
eigenvalues EBANDS = -3115.92870930
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.72304880 eV
energy without entropy = -479.70679484 energy(sigma->0) = -479.71763081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3266653E+02 (-0.1430644E+02)
number of electron 325.9999877 magnetization
augmentation part 9.4470317 magnetization
Broyden mixing:
rms(total) = 0.27124E+01 rms(broyden)= 0.27105E+01
rms(prec ) = 0.27739E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9091
0.9091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.03152661
-Hartree energ DENC = -38654.53281006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.47383405
PAW double counting = 19907.56692615 -19238.58455890
entropy T*S EENTRO = 0.01734580
eigenvalues EBANDS = -2697.91065836
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.05652051 eV
energy without entropy = -447.07386630 energy(sigma->0) = -447.06230244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2127234E+01 (-0.7756914E+01)
number of electron 325.9999893 magnetization
augmentation part 9.1032209 magnetization
Broyden mixing:
rms(total) = 0.13685E+01 rms(broyden)= 0.13667E+01
rms(prec ) = 0.14354E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9940
1.1970 0.7910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.03152661
-Hartree energ DENC = -38710.46415386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.49090471
PAW double counting = 26890.54391809 -26221.60040769
entropy T*S EENTRO = -0.01547836
eigenvalues EBANDS = -2648.05193844
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.18375473 eV
energy without entropy = -449.16827637 energy(sigma->0) = -449.17859527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) : 0.3015003E+01 (-0.8158154E+00)
number of electron 325.9999883 magnetization
augmentation part 9.1223564 magnetization
Broyden mixing:
rms(total) = 0.79111E+00 rms(broyden)= 0.78979E+00
rms(prec ) = 0.83040E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0739
1.5393 1.1192 0.5631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.03152661
-Hartree energ DENC = -38718.48506964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.03717089
PAW double counting = 30827.69994799 -30158.33239144
entropy T*S EENTRO = -0.03850502
eigenvalues EBANDS = -2639.96330527
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.16875168 eV
energy without entropy = -446.13024665 energy(sigma->0) = -446.15591667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.4835574E+00 (-0.1006416E+01)
number of electron 325.9999890 magnetization
augmentation part 9.4076146 magnetization
Broyden mixing:
rms(total) = 0.44413E+00 rms(broyden)= 0.44176E+00
rms(prec ) = 0.51658E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1409
2.1549 0.9641 0.9641 0.4806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.03152661
-Hartree energ DENC = -38739.94975207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.99941987
PAW double counting = 33382.10199101 -32712.65663523
entropy T*S EENTRO = -0.00935182
eigenvalues EBANDS = -2621.05138164
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.65230906 eV
energy without entropy = -446.64295724 energy(sigma->0) = -446.64919178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.5306924E+00 (-0.5028267E-01)
number of electron 325.9999881 magnetization
augmentation part 9.1608262 magnetization
Broyden mixing:
rms(total) = 0.48794E+00 rms(broyden)= 0.48533E+00
rms(prec ) = 0.54563E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1137
2.1969 1.0997 1.0997 0.7832 0.3890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.03152661
-Hartree energ DENC = -38763.25550114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51187438
PAW double counting = 34941.21155243 -34272.01104030
entropy T*S EENTRO = -0.03096115
eigenvalues EBANDS = -2599.46094172
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.12161668 eV
energy without entropy = -446.09065553 energy(sigma->0) = -446.11129630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1514609E+00 (-0.4696604E+00)
number of electron 325.9999891 magnetization
augmentation part 9.3163397 magnetization
Broyden mixing:
rms(total) = 0.40708E+00 rms(broyden)= 0.40391E+00
rms(prec ) = 0.47200E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1045
2.3433 1.4125 0.9423 0.9423 0.6447 0.3421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.03152661
-Hartree energ DENC = -38768.93788565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84388836
PAW double counting = 34930.20888204 -34260.93177970
entropy T*S EENTRO = -0.00018674
eigenvalues EBANDS = -2594.36939675
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.27307763 eV
energy without entropy = -446.27289088 energy(sigma->0) = -446.27301538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.2807133E+00 (-0.7751422E-01)
number of electron 325.9999885 magnetization
augmentation part 9.1702715 magnetization
Broyden mixing:
rms(total) = 0.18558E+00 rms(broyden)= 0.18287E+00
rms(prec ) = 0.20620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2164
2.3404 2.3404 0.9879 0.9879 0.9358 0.5962 0.3265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.03152661
-Hartree energ DENC = -38768.12872959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12910846
PAW double counting = 35015.60538006 -34346.27343912
entropy T*S EENTRO = -0.06960672
eigenvalues EBANDS = -2595.16847823
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99236433 eV
energy without entropy = -445.92275761 energy(sigma->0) = -445.96916209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1398695E-01 (-0.5239863E-01)
number of electron 325.9999889 magnetization
augmentation part 9.2832679 magnetization
Broyden mixing:
rms(total) = 0.19170E+00 rms(broyden)= 0.19059E+00
rms(prec ) = 0.22507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1574
2.4144 2.4144 0.9585 0.9585 0.8872 0.7878 0.5200 0.3189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.03152661
-Hartree energ DENC = -38764.31741649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90651227
PAW double counting = 34719.47487504 -34049.99103531
entropy T*S EENTRO = -0.05870109
eigenvalues EBANDS = -2598.93398651
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.00635128 eV
energy without entropy = -445.94765019 energy(sigma->0) = -445.98678425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.2452829E-01 (-0.6000870E-02)
number of electron 325.9999887 magnetization
augmentation part 9.2468334 magnetization
Broyden mixing:
rms(total) = 0.31806E-01 rms(broyden)= 0.30431E-01
rms(prec ) = 0.37054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1339
2.3994 2.3994 1.2200 0.9558 0.9558 0.7366 0.7366 0.4846 0.3174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.03152661
-Hartree energ DENC = -38764.14043894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98134742
PAW double counting = 34689.20025737 -34019.71340732
entropy T*S EENTRO = -0.07844237
eigenvalues EBANDS = -2599.14453996
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98182298 eV
energy without entropy = -445.90338062 energy(sigma->0) = -445.95567553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.4050187E-02 (-0.1800065E-02)
number of electron 325.9999886 magnetization
augmentation part 9.2221022 magnetization
Broyden mixing:
rms(total) = 0.45791E-01 rms(broyden)= 0.45301E-01
rms(prec ) = 0.52134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1723
2.8294 2.4616 1.3361 0.9147 0.9147 0.8923 0.8923 0.6411 0.5223 0.3186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.03152661
-Hartree energ DENC = -38765.02023225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08093556
PAW double counting = 34709.74787653 -34040.27936227
entropy T*S EENTRO = -0.07941602
eigenvalues EBANDS = -2598.34907552
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98587317 eV
energy without entropy = -445.90645715 energy(sigma->0) = -445.95940116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1276164E-02 (-0.4797963E-03)
number of electron 325.9999886 magnetization
augmentation part 9.2333049 magnetization
Broyden mixing:
rms(total) = 0.76433E-02 rms(broyden)= 0.73961E-02
rms(prec ) = 0.11106E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1945
2.7662 2.4552 1.8627 1.0087 1.0087 0.8930 0.8930 0.7070 0.7070 0.5201
0.3185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.03152661
-Hartree energ DENC = -38764.31368512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07206546
PAW double counting = 34656.37959460 -33986.88346119
entropy T*S EENTRO = -0.07969843
eigenvalues EBANDS = -2599.07536546
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98714933 eV
energy without entropy = -445.90745090 energy(sigma->0) = -445.96058319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.2215197E-02 (-0.1222831E-03)
number of electron 325.9999886 magnetization
augmentation part 9.2366044 magnetization
Broyden mixing:
rms(total) = 0.15042E-01 rms(broyden)= 0.14991E-01
rms(prec ) = 0.18584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2409
3.2897 2.2963 2.2963 0.9150 0.9150 0.9880 0.9880 0.9422 0.7100 0.7100
0.5217 0.3185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.03152661
-Hartree energ DENC = -38764.27644743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08990615
PAW double counting = 34652.12465236 -33982.63592437
entropy T*S EENTRO = -0.07922103
eigenvalues EBANDS = -2599.12573103
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98936453 eV
energy without entropy = -445.91014350 energy(sigma->0) = -445.96295752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.3751930E-02 (-0.4687171E-03)
number of electron 325.9999886 magnetization
augmentation part 9.2216154 magnetization
Broyden mixing:
rms(total) = 0.39733E-01 rms(broyden)= 0.39544E-01
rms(prec ) = 0.45761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2831
3.3368 2.6019 2.6019 1.3694 0.9061 0.9061 0.9723 0.9723 0.8606 0.6590
0.6590 0.5160 0.3185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.03152661
-Hartree energ DENC = -38763.75530933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10551228
PAW double counting = 34650.70856438 -33981.22258677
entropy T*S EENTRO = -0.07957646
eigenvalues EBANDS = -2599.66312136
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99311646 eV
energy without entropy = -445.91354000 energy(sigma->0) = -445.96659097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1092573E-02 (-0.3578690E-03)
number of electron 325.9999886 magnetization
augmentation part 9.2360595 magnetization
Broyden mixing:
rms(total) = 0.12334E-01 rms(broyden)= 0.11934E-01
rms(prec ) = 0.14151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2693
3.5934 2.5635 2.5635 1.5882 0.8995 0.8995 0.9450 0.9450 0.8356 0.8356
0.3185 0.6332 0.6332 0.5161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.03152661
-Hartree energ DENC = -38763.43376657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08542505
PAW double counting = 34648.43877974 -33978.95073779
entropy T*S EENTRO = -0.07927349
eigenvalues EBANDS = -2599.96803679
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99420904 eV
energy without entropy = -445.91493554 energy(sigma->0) = -445.96778454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1071382E-02 (-0.1309956E-03)
number of electron 325.9999886 magnetization
augmentation part 9.2298101 magnetization
Broyden mixing:
rms(total) = 0.14495E-01 rms(broyden)= 0.14427E-01
rms(prec ) = 0.16689E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2926
4.0493 2.7184 2.3919 1.7454 0.9468 0.9468 0.9781 0.9781 0.9932 0.9932
0.3185 0.6650 0.6650 0.5262 0.4736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.03152661
-Hartree energ DENC = -38763.20105120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08653821
PAW double counting = 34648.90707216 -33979.41875605
entropy T*S EENTRO = -0.07973578
eigenvalues EBANDS = -2600.20274857
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99528042 eV
energy without entropy = -445.91554464 energy(sigma->0) = -445.96870183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.8066995E-03 (-0.5165832E-04)
number of electron 325.9999886 magnetization
augmentation part 9.2340802 magnetization
Broyden mixing:
rms(total) = 0.33814E-02 rms(broyden)= 0.32356E-02
rms(prec ) = 0.37411E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3696
5.1677 2.9027 2.3912 2.0737 1.2274 0.8978 0.8978 0.9283 0.9283 0.9350
0.3185 0.7678 0.7678 0.6015 0.6015 0.5071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.03152661
-Hartree energ DENC = -38763.06682956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08340718
PAW double counting = 34649.13801520 -33979.64779461
entropy T*S EENTRO = -0.07955395
eigenvalues EBANDS = -2600.33673219
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99608712 eV
energy without entropy = -445.91653316 energy(sigma->0) = -445.96956913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.4981950E-03 (-0.1634273E-04)
number of electron 325.9999886 magnetization
augmentation part 9.2355043 magnetization
Broyden mixing:
rms(total) = 0.87080E-02 rms(broyden)= 0.86876E-02
rms(prec ) = 0.99392E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3946
5.7768 2.9192 2.3869 2.1478 1.5357 0.9245 0.9245 0.8916 0.8916 0.9518
0.9518 0.3185 0.7100 0.7100 0.5116 0.5781 0.5781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.03152661
-Hartree energ DENC = -38762.99051136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08314946
PAW double counting = 34651.97337290 -33982.48376641
entropy T*S EENTRO = -0.07945264
eigenvalues EBANDS = -2600.41277808
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99658531 eV
energy without entropy = -445.91713268 energy(sigma->0) = -445.97010110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.1420683E-03 (-0.4108684E-05)
number of electron 325.9999886 magnetization
augmentation part 9.2351138 magnetization
Broyden mixing:
rms(total) = 0.75415E-02 rms(broyden)= 0.75412E-02
rms(prec ) = 0.86657E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4069
6.1162 2.9284 2.3565 2.3565 1.5555 1.0004 1.0004 0.8828 0.8828 0.9611
0.9611 0.3185 0.8123 0.7373 0.7373 0.5084 0.6039 0.6039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.03152661
-Hartree energ DENC = -38762.97364787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08393440
PAW double counting = 34653.14694691 -33983.65894426
entropy T*S EENTRO = -0.07947265
eigenvalues EBANDS = -2600.42894474
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99672738 eV
energy without entropy = -445.91725473 energy(sigma->0) = -445.97023650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1163598E-03 (-0.2220963E-04)
number of electron 325.9999886 magnetization
augmentation part 9.2323999 magnetization
Broyden mixing:
rms(total) = 0.39099E-02 rms(broyden)= 0.38219E-02
rms(prec ) = 0.44726E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4450
6.8760 2.6975 2.6359 2.6359 1.5371 0.9791 0.9791 1.0045 1.0045 0.9261
0.9261 0.8745 0.8745 0.3185 0.7212 0.7212 0.6590 0.5073 0.5767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.03152661
-Hartree energ DENC = -38762.91340810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08416299
PAW double counting = 34653.82229710 -33984.33442813
entropy T*S EENTRO = -0.07966119
eigenvalues EBANDS = -2600.48920723
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99684374 eV
energy without entropy = -445.91718255 energy(sigma->0) = -445.97029001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.9802586E-04 (-0.2796904E-05)
number of electron 325.9999886 magnetization
augmentation part 9.2331087 magnetization
Broyden mixing:
rms(total) = 0.99163E-03 rms(broyden)= 0.98872E-03
rms(prec ) = 0.11355E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4568
6.9521 3.2166 2.5874 2.2073 1.6347 1.6347 0.9730 0.9730 0.9023 0.9023
0.9498 0.9498 0.8945 0.8945 0.3185 0.7114 0.7114 0.6238 0.5907 0.5076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.03152661
-Hartree energ DENC = -38762.89893521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08354224
PAW double counting = 34653.20901903 -33983.72070644
entropy T*S EENTRO = -0.07961918
eigenvalues EBANDS = -2600.50364301
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99694177 eV
energy without entropy = -445.91732259 energy(sigma->0) = -445.97040204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.6925513E-04 (-0.1059460E-05)
number of electron 325.9999886 magnetization
augmentation part 9.2325530 magnetization
Broyden mixing:
rms(total) = 0.28786E-02 rms(broyden)= 0.28753E-02
rms(prec ) = 0.33317E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4661
7.2644 3.2514 2.4350 2.4350 1.8958 1.4630 1.0705 1.0705 0.9370 0.9370
0.9568 0.9568 0.9002 0.9002 0.3185 0.7519 0.7519 0.7501 0.6528 0.5816
0.5073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.03152661
-Hartree energ DENC = -38762.89444760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08451981
PAW double counting = 34654.34153467 -33984.85344005
entropy T*S EENTRO = -0.07963927
eigenvalues EBANDS = -2600.50893940
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99701102 eV
energy without entropy = -445.91737175 energy(sigma->0) = -445.97046460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.2303331E-04 (-0.2063599E-05)
number of electron 325.9999886 magnetization
augmentation part 9.2334695 magnetization
Broyden mixing:
rms(total) = 0.92184E-03 rms(broyden)= 0.88515E-03
rms(prec ) = 0.10310E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4949
7.4123 3.4325 2.8876 2.5413 1.7568 1.7568 1.1526 1.1526 1.0314 1.0314
0.9174 0.9174 0.9289 0.9289 0.3185 0.7767 0.7767 0.7168 0.7168 0.6497
0.5780 0.5072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.03152661
-Hartree energ DENC = -38762.89565201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08412522
PAW double counting = 34653.79840216 -33984.31024752
entropy T*S EENTRO = -0.07957748
eigenvalues EBANDS = -2600.50748523
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99703405 eV
energy without entropy = -445.91745657 energy(sigma->0) = -445.97050823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.2451468E-04 (-0.3578572E-06)
number of electron 325.9999886 magnetization
augmentation part 9.2333691 magnetization
Broyden mixing:
rms(total) = 0.42921E-03 rms(broyden)= 0.42900E-03
rms(prec ) = 0.48905E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5088
7.5905 3.9147 2.7481 2.4842 1.8470 1.8470 1.2069 1.2069 1.0541 1.0541
0.9168 0.9168 0.9969 0.9969 0.3185 0.9191 0.7979 0.7979 0.6820 0.6820
0.6394 0.5776 0.5072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.03152661
-Hartree energ DENC = -38762.88084696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08400792
PAW double counting = 34653.32926779 -33983.84101766
entropy T*S EENTRO = -0.07959512
eigenvalues EBANDS = -2600.52227535
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99705857 eV
energy without entropy = -445.91746345 energy(sigma->0) = -445.97052686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.9109801E-05 (-0.9428655E-07)
number of electron 325.9999886 magnetization
augmentation part 9.2333691 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24075.03152661
-Hartree energ DENC = -38762.87211176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08389630
PAW double counting = 34653.34335449 -33983.85519216
entropy T*S EENTRO = -0.07960097
eigenvalues EBANDS = -2600.53081439
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99706768 eV
energy without entropy = -445.91746671 energy(sigma->0) = -445.97053402
--------------------------------------------------------------------------------------------------------
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 -89.9489 2 -89.9538 3 -89.9419 4 -89.9351 5 -90.0902
6 -90.1203 7 -89.8294 8 -90.2912 9 -89.8216 10 -90.2818
11 -89.7350 12 -89.9114 13 -89.9498 14 -89.9389 15 -90.0301
16 -90.2551 17 -90.1930 18 -89.9336 19 -90.2765 20 -89.9898
21 -90.2918 22 -89.9459 23 -89.9601 24 -89.9474 25 -89.9256
26 -90.0171 27 -90.1770 28 -89.8201 29 -90.2914 30 -89.8462
31 -90.2862 32 -89.9133 33 -89.9559 34 -89.9243 35 -89.9999
36 -90.2198 37 -90.3202 38 -89.9286 39 -90.2750 40 -89.9905
41 -90.2888 42 -89.9867 43 -76.0825 44 -76.8699 45 -77.0620
46 -77.0621 47 -76.8235 48 -76.2341 49 -77.0635 50 -77.0698
51 -76.3882 52 -76.8628 53 -77.0543 54 -77.0633 55 -76.8527
56 -76.5441 57 -77.0659 58 -77.0589 59 -40.0397 60 -40.3695
61 -40.3968 62 -39.9526 63 -39.2834 64 -40.3977 65 -40.3712
66 -39.8998 67 -40.0323 68 -40.3815 69 -40.3956 70 -39.9246
71 -40.3961 72 -40.3660 73 -37.4077 74 -67.8271 75 -80.1932
76 -79.4379 77 -80.2343 78 -79.6026 79 -77.7426 80 -79.0970
E-fermi : -0.9693 XC(G=0): -5.5311 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6500 2.00000
2 -24.1392 2.00000
3 -24.0066 2.00000
4 -23.3004 2.00000
5 -22.8887 2.00000
6 -21.9588 2.00000
7 -21.8011 2.00000
8 -21.7578 2.00000
9 -21.7039 2.00000
10 -21.2725 2.00000
11 -21.2708 2.00000
12 -21.2693 2.00000
13 -21.2644 2.00000
14 -21.1207 2.00000
15 -21.0672 2.00000
16 -20.8337 2.00000
17 -20.7734 2.00000
18 -20.6345 2.00000
19 -20.5538 2.00000
20 -20.4991 2.00000
21 -20.3431 2.00000
22 -20.0795 2.00000
23 -14.8231 2.00000
24 -12.4537 2.00000
25 -11.7580 2.00000
26 -11.4486 2.00000
27 -11.3825 2.00000
28 -11.0128 2.00000
29 -10.9572 2.00000
30 -10.8292 2.00000
31 -10.6425 2.00000
32 -10.4994 2.00000
33 -10.4891 2.00000
34 -10.3772 2.00000
35 -10.3695 2.00000
36 -10.2380 2.00000
37 -10.1923 2.00000
38 -10.1446 2.00000
39 -10.1246 2.00000
40 -10.0811 2.00000
41 -9.7552 2.00000
42 -9.7382 2.00000
43 -9.6968 2.00000
44 -9.6396 2.00000
45 -9.5706 2.00000
46 -9.3742 2.00000
47 -9.2885 2.00000
48 -9.2516 2.00000
49 -9.1142 2.00000
50 -8.9160 2.00000
51 -8.9054 2.00000
52 -8.7559 2.00000
53 -8.7040 2.00000
54 -8.5560 2.00000
55 -8.3654 2.00000
56 -8.1649 2.00000
57 -7.9388 2.00000
58 -7.9084 2.00000
59 -7.8244 2.00000
60 -7.7814 2.00000
61 -7.7310 2.00000
62 -7.6385 2.00000
63 -7.4843 2.00000
64 -7.2920 2.00000
65 -7.1972 2.00000
66 -7.0908 2.00000
67 -7.0375 2.00000
68 -6.9975 2.00000
69 -6.9353 2.00000
70 -6.9247 2.00000
71 -6.8449 2.00000
72 -6.7008 2.00000
73 -6.5845 2.00000
74 -6.5228 2.00000
75 -6.3603 2.00000
76 -6.3462 2.00000
77 -6.2830 2.00000
78 -6.2242 2.00000
79 -6.0782 2.00000
80 -5.9206 2.00000
81 -5.8941 2.00000
82 -5.8688 2.00000
83 -5.8035 2.00000
84 -5.7842 2.00000
85 -5.6648 2.00000
86 -5.6055 2.00000
87 -5.5556 2.00000
88 -5.5153 2.00000
89 -5.4829 2.00000
90 -5.1964 2.00000
91 -5.1360 2.00000
92 -5.0953 2.00000
93 -5.0890 2.00000
94 -5.0818 2.00000
95 -5.0524 2.00000
96 -4.9557 2.00000
97 -4.9276 2.00000
98 -4.8527 2.00000
99 -4.8215 2.00000
100 -4.8047 2.00000
101 -4.7899 2.00000
102 -4.7334 2.00000
103 -4.7306 2.00000
104 -4.6795 2.00000
105 -4.6760 2.00000
106 -4.6224 2.00000
107 -4.5624 2.00000
108 -4.5226 2.00000
109 -4.5103 2.00000
110 -4.4813 2.00000
111 -4.4494 2.00000
112 -4.3131 2.00000
113 -4.2803 2.00000
114 -4.2122 2.00000
115 -4.2101 2.00000
116 -4.1946 2.00000
117 -4.1290 2.00000
118 -4.1164 2.00000
119 -4.0634 2.00000
120 -3.9874 2.00000
121 -3.9459 2.00000
122 -3.8748 2.00000
123 -3.8344 2.00000
124 -3.7987 2.00000
125 -3.7439 2.00000
126 -3.6898 2.00000
127 -3.6245 2.00000
128 -3.6087 2.00000
129 -3.5790 2.00000
130 -3.5775 2.00000
131 -3.5388 2.00000
132 -3.4826 2.00000
133 -3.3583 2.00000
134 -3.2974 2.00000
135 -3.2466 2.00000
136 -3.2157 2.00000
137 -2.9065 2.00000
138 -2.6953 2.00000
139 -2.6849 2.00000
140 -2.6253 2.00000
141 -2.5188 2.00000
142 -2.4396 2.00000
143 -2.4281 2.00000
144 -2.3917 2.00000
145 -2.3864 2.00000
146 -2.3306 2.00000
147 -2.3190 2.00000
148 -2.3046 2.00000
149 -2.2748 2.00000
150 -2.1663 2.00000
151 -2.0862 2.00000
152 -2.0575 2.00000
153 -2.0426 2.00000
154 -1.9611 2.00000
155 -1.9257 2.00000
156 -1.9183 2.00000
157 -1.8624 2.00000
158 -1.7390 2.00000
159 -1.6592 2.00001
160 -1.5330 2.00050
161 -1.0947 1.86353
162 -1.0113 1.34742
163 -0.9942 1.20914
164 -0.6693 -0.05533
165 0.2159 -0.00000
166 0.5427 -0.00000
167 0.5471 -0.00000
168 0.6091 -0.00000
169 0.6092 -0.00000
170 0.6166 -0.00000
171 0.7993 -0.00000
172 0.8318 -0.00000
173 0.8770 -0.00000
174 0.8894 -0.00000
175 0.9825 -0.00000
176 1.0832 -0.00000
177 1.1370 -0.00000
178 1.2715 -0.00000
179 1.5234 -0.00000
180 1.5288 -0.00000
181 1.6215 -0.00000
182 1.6375 -0.00000
183 1.9683 -0.00000
184 1.9822 -0.00000
185 2.0386 -0.00000
186 2.1233 -0.00000
187 2.1783 -0.00000
188 2.2209 -0.00000
189 2.3085 -0.00000
190 2.3411 -0.00000
191 2.3697 -0.00000
192 2.3878 -0.00000
193 2.4415 -0.00000
194 2.4815 -0.00000
195 2.5315 -0.00000
196 2.7011 -0.00000
197 2.7136 -0.00000
198 2.7551 -0.00000
199 2.9059 -0.00000
200 2.9839 -0.00000
201 3.0734 -0.00000
202 3.0912 -0.00000
203 3.0986 -0.00000
204 3.1358 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6491 2.00000
2 -24.1383 2.00000
3 -24.0063 2.00000
4 -23.3012 2.00000
5 -22.8870 2.00000
6 -21.9578 2.00000
7 -21.6452 2.00000
8 -21.6420 2.00000
9 -21.6116 2.00000
10 -21.6092 2.00000
11 -21.5362 2.00000
12 -21.5133 2.00000
13 -20.9537 2.00000
14 -20.9517 2.00000
15 -20.9148 2.00000
16 -20.9115 2.00000
17 -20.6802 2.00000
18 -20.6776 2.00000
19 -20.6315 2.00000
20 -20.5342 2.00000
21 -20.3461 2.00000
22 -20.0796 2.00000
23 -14.8221 2.00000
24 -11.9227 2.00000
25 -11.9206 2.00000
26 -11.2788 2.00000
27 -11.2669 2.00000
28 -11.0363 2.00000
29 -11.0310 2.00000
30 -10.9167 2.00000
31 -10.9148 2.00000
32 -10.7297 2.00000
33 -10.7114 2.00000
34 -10.5989 2.00000
35 -10.5670 2.00000
36 -10.3890 2.00000
37 -10.3820 2.00000
38 -10.3488 2.00000
39 -10.3400 2.00000
40 -9.7940 2.00000
41 -9.7694 2.00000
42 -9.6554 2.00000
43 -9.6466 2.00000
44 -9.5983 2.00000
45 -9.4886 2.00000
46 -9.4831 2.00000
47 -9.4414 2.00000
48 -9.3710 2.00000
49 -9.2703 2.00000
50 -8.7593 2.00000
51 -8.7198 2.00000
52 -8.5870 2.00000
53 -8.5577 2.00000
54 -8.5369 2.00000
55 -8.4506 2.00000
56 -8.2769 2.00000
57 -8.1210 2.00000
58 -7.7170 2.00000
59 -7.6567 2.00000
60 -7.6313 2.00000
61 -7.6129 2.00000
62 -7.5281 2.00000
63 -7.4240 2.00000
64 -7.2678 2.00000
65 -7.0213 2.00000
66 -6.9572 2.00000
67 -6.8376 2.00000
68 -6.7723 2.00000
69 -6.7363 2.00000
70 -6.5634 2.00000
71 -6.5145 2.00000
72 -6.4157 2.00000
73 -6.2633 2.00000
74 -6.1705 2.00000
75 -6.1256 2.00000
76 -6.0416 2.00000
77 -6.0320 2.00000
78 -6.0013 2.00000
79 -5.8689 2.00000
80 -5.8486 2.00000
81 -5.8246 2.00000
82 -5.7132 2.00000
83 -5.6519 2.00000
84 -5.5507 2.00000
85 -5.5475 2.00000
86 -5.4663 2.00000
87 -5.4616 2.00000
88 -5.4340 2.00000
89 -5.3663 2.00000
90 -5.3179 2.00000
91 -5.3036 2.00000
92 -5.2546 2.00000
93 -5.1901 2.00000
94 -5.1399 2.00000
95 -5.1153 2.00000
96 -5.0653 2.00000
97 -5.0300 2.00000
98 -5.0183 2.00000
99 -4.9776 2.00000
100 -4.9606 2.00000
101 -4.8538 2.00000
102 -4.8130 2.00000
103 -4.7705 2.00000
104 -4.7407 2.00000
105 -4.6372 2.00000
106 -4.6122 2.00000
107 -4.5961 2.00000
108 -4.5757 2.00000
109 -4.5298 2.00000
110 -4.4794 2.00000
111 -4.4385 2.00000
112 -4.4076 2.00000
113 -4.3773 2.00000
114 -4.3213 2.00000
115 -4.2728 2.00000
116 -4.2247 2.00000
117 -4.1950 2.00000
118 -4.1438 2.00000
119 -4.1181 2.00000
120 -4.0501 2.00000
121 -4.0171 2.00000
122 -3.9937 2.00000
123 -3.9477 2.00000
124 -3.9213 2.00000
125 -3.8851 2.00000
126 -3.8392 2.00000
127 -3.7810 2.00000
128 -3.7508 2.00000
129 -3.7000 2.00000
130 -3.6107 2.00000
131 -3.4488 2.00000
132 -3.4234 2.00000
133 -3.3837 2.00000
134 -3.3726 2.00000
135 -3.3166 2.00000
136 -3.3001 2.00000
137 -3.2401 2.00000
138 -3.1815 2.00000
139 -3.1420 2.00000
140 -3.1164 2.00000
141 -3.0677 2.00000
142 -2.9982 2.00000
143 -2.9676 2.00000
144 -2.8795 2.00000
145 -2.6445 2.00000
146 -2.5529 2.00000
147 -2.4260 2.00000
148 -2.4226 2.00000
149 -2.3115 2.00000
150 -2.2973 2.00000
151 -2.2290 2.00000
152 -2.2228 2.00000
153 -2.1324 2.00000
154 -2.1217 2.00000
155 -2.0022 2.00000
156 -1.9614 2.00000
157 -1.9555 2.00000
158 -1.9274 2.00000
159 -1.8979 2.00000
160 -1.8693 2.00000
161 -1.8094 2.00000
162 -1.7425 2.00000
163 -1.6574 2.00001
164 -1.0015 1.26876
165 0.2988 -0.00000
166 0.3124 -0.00000
167 0.7531 -0.00000
168 0.7610 -0.00000
169 1.4255 -0.00000
170 1.4753 -0.00000
171 1.5338 -0.00000
172 1.5470 -0.00000
173 1.5607 -0.00000
174 1.5787 -0.00000
175 1.6897 -0.00000
176 1.7017 -0.00000
177 1.8711 -0.00000
178 1.9001 -0.00000
179 2.1115 -0.00000
180 2.1396 -0.00000
181 2.1487 -0.00000
182 2.1673 -0.00000
183 2.2678 -0.00000
184 2.2747 -0.00000
185 2.2836 -0.00000
186 2.3097 -0.00000
187 2.3322 -0.00000
188 2.3526 -0.00000
189 2.4955 -0.00000
190 2.5221 -0.00000
191 2.5446 -0.00000
192 2.5721 -0.00000
193 2.7121 -0.00000
194 2.7518 -0.00000
195 3.2131 -0.00000
196 3.2274 -0.00000
197 3.3177 -0.00000
198 3.3466 -0.00000
199 3.3936 -0.00000
200 3.4051 -0.00000
201 3.4569 -0.00000
202 3.4607 -0.00000
203 3.5412 -0.00000
204 3.5816 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6495 2.00000
2 -24.1387 2.00000
3 -24.0062 2.00000
4 -23.3000 2.00000
5 -22.8881 2.00000
6 -21.9583 2.00000
7 -21.7842 2.00000
8 -21.7756 2.00000
9 -21.7037 2.00000
10 -21.2717 2.00000
11 -21.2711 2.00000
12 -21.2695 2.00000
13 -21.2646 2.00000
14 -21.1207 2.00000
15 -21.0671 2.00000
16 -20.8105 2.00000
17 -20.7948 2.00000
18 -20.6391 2.00000
19 -20.5467 2.00000
20 -20.4997 2.00000
21 -20.3440 2.00000
22 -20.0796 2.00000
23 -14.8231 2.00000
24 -12.2073 2.00000
25 -12.1706 2.00000
26 -11.5528 2.00000
27 -11.4941 2.00000
28 -10.8960 2.00000
29 -10.8106 2.00000
30 -10.4502 2.00000
31 -10.4357 2.00000
32 -10.4127 2.00000
33 -10.4011 2.00000
34 -10.3226 2.00000
35 -10.2453 2.00000
36 -10.2420 2.00000
37 -10.2308 2.00000
38 -10.1869 2.00000
39 -10.1758 2.00000
40 -10.1273 2.00000
41 -10.0936 2.00000
42 -9.7797 2.00000
43 -9.7660 2.00000
44 -9.7070 2.00000
45 -9.6474 2.00000
46 -9.4445 2.00000
47 -9.3952 2.00000
48 -9.3769 2.00000
49 -9.1488 2.00000
50 -8.8940 2.00000
51 -8.8757 2.00000
52 -8.8184 2.00000
53 -8.7410 2.00000
54 -8.3683 2.00000
55 -8.3532 2.00000
56 -8.3451 2.00000
57 -8.2278 2.00000
58 -7.8711 2.00000
59 -7.8332 2.00000
60 -7.7385 2.00000
61 -7.6623 2.00000
62 -7.4368 2.00000
63 -7.2787 2.00000
64 -7.0674 2.00000
65 -7.0071 2.00000
66 -6.9584 2.00000
67 -6.9431 2.00000
68 -6.9376 2.00000
69 -6.9218 2.00000
70 -6.8852 2.00000
71 -6.8116 2.00000
72 -6.7161 2.00000
73 -6.6609 2.00000
74 -6.5353 2.00000
75 -6.3864 2.00000
76 -6.3430 2.00000
77 -6.2694 2.00000
78 -6.2396 2.00000
79 -6.1998 2.00000
80 -6.0740 2.00000
81 -5.9825 2.00000
82 -5.8433 2.00000
83 -5.7928 2.00000
84 -5.6209 2.00000
85 -5.5833 2.00000
86 -5.5388 2.00000
87 -5.5179 2.00000
88 -5.5024 2.00000
89 -5.4793 2.00000
90 -5.4707 2.00000
91 -5.4571 2.00000
92 -5.3609 2.00000
93 -5.2486 2.00000
94 -5.1880 2.00000
95 -5.1438 2.00000
96 -5.0861 2.00000
97 -4.9739 2.00000
98 -4.9372 2.00000
99 -4.8837 2.00000
100 -4.8807 2.00000
101 -4.7933 2.00000
102 -4.7633 2.00000
103 -4.7075 2.00000
104 -4.6895 2.00000
105 -4.6490 2.00000
106 -4.6088 2.00000
107 -4.5783 2.00000
108 -4.5465 2.00000
109 -4.4822 2.00000
110 -4.4388 2.00000
111 -4.4240 2.00000
112 -4.3419 2.00000
113 -4.3172 2.00000
114 -4.2388 2.00000
115 -4.1420 2.00000
116 -4.1241 2.00000
117 -4.0800 2.00000
118 -4.0096 2.00000
119 -3.9475 2.00000
120 -3.9137 2.00000
121 -3.7848 2.00000
122 -3.7528 2.00000
123 -3.7153 2.00000
124 -3.6822 2.00000
125 -3.6313 2.00000
126 -3.5477 2.00000
127 -3.5346 2.00000
128 -3.5198 2.00000
129 -3.5088 2.00000
130 -3.4983 2.00000
131 -3.4142 2.00000
132 -3.3574 2.00000
133 -3.2795 2.00000
134 -3.2231 2.00000
135 -3.2135 2.00000
136 -3.0613 2.00000
137 -3.0322 2.00000
138 -2.9428 2.00000
139 -2.9068 2.00000
140 -2.8264 2.00000
141 -2.7729 2.00000
142 -2.7660 2.00000
143 -2.7002 2.00000
144 -2.6383 2.00000
145 -2.3540 2.00000
146 -2.3070 2.00000
147 -2.2937 2.00000
148 -2.2412 2.00000
149 -2.1339 2.00000
150 -2.0903 2.00000
151 -2.0765 2.00000
152 -2.0528 2.00000
153 -1.9597 2.00000
154 -1.9247 2.00000
155 -1.7945 2.00000
156 -1.7681 2.00000
157 -1.7256 2.00000
158 -1.6690 2.00001
159 -1.6238 2.00004
160 -1.3485 2.02203
161 -1.3331 2.02742
162 -1.0060 1.30502
163 -0.9975 1.23665
164 -0.9075 0.50353
165 0.2630 -0.00000
166 0.3188 -0.00000
167 0.8672 -0.00000
168 0.8783 -0.00000
169 0.8937 -0.00000
170 0.9027 -0.00000
171 0.9643 -0.00000
172 0.9882 -0.00000
173 1.0048 -0.00000
174 1.0175 -0.00000
175 1.0263 -0.00000
176 1.0513 -0.00000
177 1.0759 -0.00000
178 1.1290 -0.00000
179 1.4012 -0.00000
180 1.4478 -0.00000
181 1.5861 -0.00000
182 1.6180 -0.00000
183 1.6659 -0.00000
184 1.7408 -0.00000
185 1.7708 -0.00000
186 1.8081 -0.00000
187 1.8399 -0.00000
188 1.9175 -0.00000
189 1.9997 -0.00000
190 2.0274 -0.00000
191 2.2738 -0.00000
192 2.3819 -0.00000
193 2.4081 -0.00000
194 2.4243 -0.00000
195 2.4782 -0.00000
196 2.4931 -0.00000
197 2.5345 -0.00000
198 2.6333 -0.00000
199 2.7868 -0.00000
200 2.8740 -0.00000
201 2.9671 -0.00000
202 2.9950 -0.00000
203 3.0644 -0.00000
204 3.0923 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.6496 2.00000
2 -24.1382 2.00000
3 -24.0065 2.00000
4 -23.3016 2.00000
5 -22.8871 2.00000
6 -21.9581 2.00000
7 -21.6333 2.00000
8 -21.6276 2.00000
9 -21.6255 2.00000
10 -21.6246 2.00000
11 -21.5365 2.00000
12 -21.5136 2.00000
13 -20.9388 2.00000
14 -20.9377 2.00000
15 -20.9288 2.00000
16 -20.9241 2.00000
17 -20.6819 2.00000
18 -20.6800 2.00000
19 -20.6262 2.00000
20 -20.5348 2.00000
21 -20.3466 2.00000
22 -20.0797 2.00000
23 -14.8221 2.00000
24 -11.6977 2.00000
25 -11.6893 2.00000
26 -11.6645 2.00000
27 -11.6531 2.00000
28 -11.1109 2.00000
29 -11.1066 2.00000
30 -11.0739 2.00000
31 -11.0507 2.00000
32 -10.5581 2.00000
33 -10.5386 2.00000
34 -10.4890 2.00000
35 -10.4572 2.00000
36 -10.0418 2.00000
37 -10.0014 2.00000
38 -9.9482 2.00000
39 -9.9408 2.00000
40 -9.9381 2.00000
41 -9.9210 2.00000
42 -9.9124 2.00000
43 -9.8798 2.00000
44 -9.5546 2.00000
45 -9.5329 2.00000
46 -9.5086 2.00000
47 -9.5005 2.00000
48 -9.4532 2.00000
49 -9.3893 2.00000
50 -9.2746 2.00000
51 -9.1589 2.00000
52 -8.4114 2.00000
53 -8.3278 2.00000
54 -8.3095 2.00000
55 -8.3073 2.00000
56 -8.2963 2.00000
57 -8.2709 2.00000
58 -8.1999 2.00000
59 -7.9795 2.00000
60 -7.4020 2.00000
61 -7.2147 2.00000
62 -7.1303 2.00000
63 -7.0882 2.00000
64 -7.0254 2.00000
65 -6.9543 2.00000
66 -6.9374 2.00000
67 -6.8974 2.00000
68 -6.8404 2.00000
69 -6.8092 2.00000
70 -6.6316 2.00000
71 -6.5845 2.00000
72 -6.5374 2.00000
73 -6.5082 2.00000
74 -6.4247 2.00000
75 -6.2468 2.00000
76 -6.1285 2.00000
77 -6.0882 2.00000
78 -6.0617 2.00000
79 -5.8991 2.00000
80 -5.8551 2.00000
81 -5.8134 2.00000
82 -5.6435 2.00000
83 -5.6240 2.00000
84 -5.6023 2.00000
85 -5.6011 2.00000
86 -5.4609 2.00000
87 -5.4080 2.00000
88 -5.3621 2.00000
89 -5.3095 2.00000
90 -5.2756 2.00000
91 -5.2645 2.00000
92 -5.2165 2.00000
93 -5.2091 2.00000
94 -5.1887 2.00000
95 -5.1664 2.00000
96 -5.1519 2.00000
97 -5.0940 2.00000
98 -5.0008 2.00000
99 -4.9320 2.00000
100 -4.8960 2.00000
101 -4.8563 2.00000
102 -4.8416 2.00000
103 -4.6502 2.00000
104 -4.5579 2.00000
105 -4.5276 2.00000
106 -4.4584 2.00000
107 -4.4235 2.00000
108 -4.4208 2.00000
109 -4.4172 2.00000
110 -4.4067 2.00000
111 -4.3361 2.00000
112 -4.3197 2.00000
113 -4.2689 2.00000
114 -4.2458 2.00000
115 -4.1890 2.00000
116 -4.1577 2.00000
117 -4.1339 2.00000
118 -4.1255 2.00000
119 -4.1105 2.00000
120 -4.0891 2.00000
121 -4.0535 2.00000
122 -4.0359 2.00000
123 -4.0264 2.00000
124 -3.9487 2.00000
125 -3.9298 2.00000
126 -3.8631 2.00000
127 -3.8526 2.00000
128 -3.8302 2.00000
129 -3.7849 2.00000
130 -3.7356 2.00000
131 -3.6616 2.00000
132 -3.6413 2.00000
133 -3.5641 2.00000
134 -3.4771 2.00000
135 -3.3728 2.00000
136 -3.3164 2.00000
137 -3.2581 2.00000
138 -3.2026 2.00000
139 -3.1446 2.00000
140 -3.0338 2.00000
141 -3.0185 2.00000
142 -2.9724 2.00000
143 -2.9580 2.00000
144 -2.8862 2.00000
145 -2.5758 2.00000
146 -2.5438 2.00000
147 -2.5248 2.00000
148 -2.5121 2.00000
149 -2.4692 2.00000
150 -2.4431 2.00000
151 -2.3717 2.00000
152 -2.3486 2.00000
153 -2.0336 2.00000
154 -2.0117 2.00000
155 -1.9649 2.00000
156 -1.9319 2.00000
157 -1.9038 2.00000
158 -1.8983 2.00000
159 -1.8763 2.00000
160 -1.8032 2.00000
161 -1.7573 2.00000
162 -1.7136 2.00000
163 -1.6361 2.00003
164 -1.0018 1.27123
165 1.0388 -0.00000
166 1.0484 -0.00000
167 1.0615 -0.00000
168 1.0669 -0.00000
169 1.1620 -0.00000
170 1.1781 -0.00000
171 1.1819 -0.00000
172 1.1932 -0.00000
173 1.2273 -0.00000
174 1.2686 -0.00000
175 1.2997 -0.00000
176 1.3093 -0.00000
177 1.6333 -0.00000
178 1.6645 -0.00000
179 1.6943 -0.00000
180 1.7037 -0.00000
181 2.0459 -0.00000
182 2.0510 -0.00000
183 2.0842 -0.00000
184 2.0938 -0.00000
185 2.5519 -0.00000
186 2.5801 -0.00000
187 2.6018 -0.00000
188 2.6287 -0.00000
189 2.6696 -0.00000
190 2.7039 -0.00000
191 2.8108 -0.00000
192 2.8948 -0.00000
193 3.0468 -0.00000
194 3.0524 -0.00000
195 3.0755 -0.00000
196 3.0770 -0.00000
197 3.2108 -0.00000
198 3.2325 -0.00000
199 3.2563 -0.00000
200 3.3041 -0.00000
201 3.6374 -0.00000
202 3.6786 -0.00000
203 3.7055 -0.00000
204 3.7244 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.205 26.799 0.002 0.001 0.000 0.003 0.002 0.000
26.799 37.401 0.002 0.002 0.000 0.004 0.003 0.000
0.002 0.002 4.297 -0.000 -0.000 8.013 -0.001 -0.000
0.001 0.002 -0.000 4.297 -0.000 -0.001 8.014 -0.000
0.000 0.000 -0.000 -0.000 4.297 -0.000 -0.000 8.014
0.003 0.004 8.013 -0.001 -0.000 14.953 -0.001 -0.000
0.002 0.003 -0.001 8.014 -0.000 -0.001 14.954 -0.000
0.000 0.000 -0.000 -0.000 8.014 -0.000 -0.000 14.954
total augmentation occupancy for first ion, spin component: 1
5.520 -2.057 -0.007 0.020 -0.005 0.006 -0.005 0.002
-2.057 0.880 -0.014 -0.027 0.003 0.001 0.006 -0.001
-0.007 -0.014 2.979 0.006 0.005 -0.665 0.003 -0.002
0.020 -0.027 0.006 2.893 0.006 0.003 -0.648 -0.002
-0.005 0.003 0.005 0.006 2.855 -0.002 -0.002 -0.633
0.006 0.001 -0.665 0.003 -0.002 0.157 -0.002 0.000
-0.005 0.006 0.003 -0.648 -0.002 -0.002 0.153 0.000
0.002 -0.001 -0.002 -0.002 -0.633 0.000 0.000 0.149
------------------------ 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 30250.03729-36029.11472 29854.04305 61.39375 45.46202 1.87335
Hartree 34659.11322-29652.20434 33755.91757 15.04177 61.17244 14.82986
E(xc) -1328.20055 -1329.80222 -1327.54376 0.29711 -0.19710 -0.25462
Local -69167.42536 61415.14474-67831.77345 -74.03409 -115.13416 -24.47354
n-local 888.60069 908.17492 908.40094 -1.17267 0.39855 4.20689
augment -22.27828 -20.87714 -24.08527 -0.29044 0.44570 0.82648
Kinetic 4568.19101 4544.92647 4503.25506 -2.19316 7.91874 2.19643
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.4053208 -19.1956259 -17.2292060 -0.9577348 0.0661968 -0.7951392
in kB -5.6410564 -14.6224061 -13.1244716 -0.7295613 0.0504259 -0.6057030
external PRESSURE = -11.1293114 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.278E+00 0.146E+03 0.304E+01 0.255E+00 -.147E+03 -.349E+01 0.262E-01 0.610E+00 0.451E+00 -.615E-07 -.668E-05 0.197E-04
-.289E-01 0.891E+02 -.237E+01 -.119E-01 -.893E+02 0.205E+01 0.425E-01 0.211E+00 0.324E+00 0.113E-05 0.151E-03 -.237E-04
-.147E+00 0.147E+03 -.174E+01 0.117E+00 -.147E+03 0.227E+01 0.272E-01 0.474E+00 -.532E+00 0.177E-05 0.514E-05 -.579E-05
0.411E+00 0.936E+02 -.336E+00 -.428E+00 -.932E+02 0.300E+00 0.850E-02 -.393E+00 0.282E-01 0.268E-05 0.125E-03 0.659E-05
0.974E+01 -.304E+02 0.673E+02 -.844E+01 0.314E+02 -.676E+02 -.131E+01 -.103E+01 0.358E+00 0.947E-05 0.124E-04 0.125E-03
0.126E+02 -.341E+02 -.306E+02 -.127E+02 0.331E+02 0.321E+02 0.112E+00 0.105E+01 -.154E+01 0.294E-04 -.485E-04 0.599E-04
-.810E-01 0.335E+02 0.209E+01 0.119E+00 -.327E+02 -.290E+01 -.423E-01 -.777E+00 0.802E+00 -.950E-06 0.541E-04 0.867E-04
-.283E+01 0.214E+03 0.515E+02 0.283E+01 -.213E+03 -.530E+02 -.310E-02 -.104E+01 0.145E+01 -.285E-05 0.124E-03 -.180E-03
0.207E+01 0.348E+02 0.986E+00 -.200E+01 -.338E+02 -.656E-01 -.672E-01 -.933E+00 -.924E+00 0.445E-05 0.108E-03 0.915E-04
-.272E+01 0.216E+03 -.502E+02 0.273E+01 -.215E+03 0.516E+02 -.187E-01 -.129E+01 -.144E+01 0.666E-05 -.641E-06 -.144E-03
0.437E+01 -.391E+03 0.184E+02 -.424E+00 0.392E+03 -.169E+02 -.394E+01 -.110E+01 -.147E+01 -.263E-03 -.128E-02 -.231E-03
-.376E+00 0.147E+03 0.233E+01 0.345E+00 -.147E+03 -.269E+01 0.298E-01 0.150E+00 0.353E+00 0.313E-05 0.114E-03 -.345E-04
-.517E+00 0.922E+02 0.141E+01 0.459E+00 -.916E+02 -.135E+01 0.561E-01 -.518E+00 -.534E-01 0.283E-05 0.544E-04 0.175E-04
-.176E+00 0.144E+03 -.453E+01 0.159E+00 -.144E+03 0.468E+01 0.124E-01 0.453E+00 -.150E+00 0.116E-05 0.107E-03 0.253E-04
0.150E+00 0.842E+02 0.237E+01 -.175E+00 -.846E+02 -.183E+01 0.319E-01 0.425E+00 -.530E+00 0.906E-06 0.873E-04 -.174E-04
-.246E+01 -.333E+02 0.392E+02 0.246E+01 0.326E+02 -.400E+02 0.569E-02 0.771E+00 0.803E+00 -.119E-04 0.900E-04 0.186E-03
0.860E+01 -.640E+01 -.348E+02 -.836E+01 0.894E+01 0.357E+02 -.234E+00 -.249E+01 -.930E+00 -.101E-04 -.628E-04 -.131E-03
0.113E+01 0.338E+02 -.795E-02 -.952E+00 -.329E+02 -.531E+00 -.179E+00 -.946E+00 0.542E+00 -.597E-05 0.139E-03 -.601E-04
-.289E+01 0.217E+03 0.508E+02 0.290E+01 -.215E+03 -.523E+02 -.152E-01 -.134E+01 0.147E+01 -.974E-06 -.625E-05 0.155E-03
0.166E+01 0.275E+02 -.608E+01 -.172E+01 -.269E+02 0.621E+01 0.627E-01 -.588E+00 -.124E+00 0.472E-05 0.625E-04 -.110E-03
-.293E+01 0.214E+03 -.524E+02 0.294E+01 -.213E+03 0.541E+02 -.113E-01 -.102E+01 -.161E+01 0.620E-05 0.142E-03 0.183E-03
-.146E+00 0.146E+03 0.313E+01 0.132E+00 -.147E+03 -.359E+01 0.195E-01 0.564E+00 0.460E+00 0.546E-06 -.709E-05 0.188E-04
0.745E-01 0.899E+02 -.224E+01 -.422E-01 -.901E+02 0.195E+01 -.270E-01 0.188E+00 0.287E+00 -.967E-06 0.154E-03 -.259E-04
-.406E+00 0.146E+03 -.181E+01 0.370E+00 -.147E+03 0.232E+01 0.447E-01 0.499E+00 -.509E+00 -.111E-05 0.256E-05 -.560E-05
-.249E+00 0.932E+02 0.255E+00 0.292E+00 -.927E+02 -.230E+00 -.284E-01 -.492E+00 -.372E-01 -.223E-05 0.127E-03 0.577E-05
-.644E+01 0.137E+02 0.652E+02 0.639E+01 -.116E+02 -.653E+02 0.615E-01 -.218E+01 0.857E-01 -.283E-04 0.172E-03 0.222E-03
-.106E+02 -.387E+02 -.353E+02 0.101E+02 0.377E+02 0.367E+02 0.451E+00 0.933E+00 -.137E+01 -.192E-04 -.139E-03 0.948E-04
-.116E+00 0.366E+02 0.124E+01 0.389E-01 -.355E+02 -.229E+01 0.912E-01 -.106E+01 0.105E+01 0.151E-05 0.530E-04 0.932E-04
-.283E+01 0.214E+03 0.514E+02 0.281E+01 -.213E+03 -.529E+02 0.198E-01 -.107E+01 0.148E+01 0.775E-05 0.142E-03 -.198E-03
-.116E+01 0.316E+02 -.162E+01 0.129E+01 -.311E+02 0.233E+01 -.131E+00 -.549E+00 -.692E+00 -.406E-05 0.104E-03 0.924E-04
-.280E+01 0.215E+03 -.503E+02 0.280E+01 -.214E+03 0.517E+02 -.104E-02 -.125E+01 -.144E+01 -.151E-05 -.262E-04 -.158E-03
-.191E+00 0.147E+03 0.250E+01 0.163E+00 -.147E+03 -.282E+01 0.340E-01 0.178E+00 0.325E+00 -.144E-05 0.114E-03 -.343E-04
0.564E+00 0.921E+02 0.144E+01 -.491E+00 -.917E+02 -.137E+01 -.628E-01 -.423E+00 -.759E-01 -.242E-05 0.529E-04 0.173E-04
-.272E+00 0.145E+03 -.392E+01 0.250E+00 -.145E+03 0.417E+01 0.304E-01 0.366E+00 -.252E+00 -.189E-05 0.102E-03 0.234E-04
-.162E+00 0.866E+02 0.207E+01 0.192E+00 -.870E+02 -.158E+01 -.244E-01 0.361E+00 -.486E+00 -.129E-05 0.870E-04 -.108E-04
0.887E+01 -.251E+02 0.374E+02 -.912E+01 0.242E+02 -.381E+02 0.247E+00 0.899E+00 0.732E+00 0.446E-04 0.664E-04 0.178E-03
-.990E+01 0.502E+01 -.493E+02 0.976E+01 -.411E+01 0.508E+02 0.151E+00 -.925E+00 -.150E+01 -.785E-05 0.199E-03 -.296E-03
0.705E-01 0.378E+02 -.128E+01 -.805E-01 -.369E+02 0.679E+00 0.167E-01 -.926E+00 0.587E+00 0.400E-05 0.163E-03 -.662E-04
-.293E+01 0.217E+03 0.509E+02 0.294E+01 -.216E+03 -.523E+02 -.523E-02 -.134E+01 0.147E+01 0.710E-05 0.316E-05 0.141E-03
-.220E+01 0.323E+02 -.325E+01 0.212E+01 -.317E+02 0.345E+01 0.918E-01 -.571E+00 -.188E+00 -.423E-05 0.107E-03 -.109E-03
-.290E+01 0.215E+03 -.522E+02 0.290E+01 -.214E+03 0.538E+02 0.643E-02 -.108E+01 -.154E+01 -.240E-05 0.130E-03 0.183E-03
0.115E+02 -.377E+03 -.343E+02 -.146E+02 0.380E+03 0.314E+02 0.308E+01 -.262E+01 0.289E+01 0.437E-03 -.111E-02 0.182E-03
0.877E+01 -.161E+03 -.288E+01 -.121E+02 0.161E+03 0.243E+02 0.323E+01 -.710E+00 -.214E+02 -.151E-04 -.780E-03 0.119E-03
0.359E+01 -.442E+03 0.129E+01 0.182E+02 0.463E+03 0.490E+01 -.218E+02 -.214E+02 -.618E+01 0.103E-03 -.693E-03 0.187E-03
0.258E+02 0.629E+03 0.498E+02 -.495E+02 -.650E+03 -.562E+02 0.237E+02 0.210E+02 0.640E+01 0.293E-04 0.448E-03 -.255E-03
0.262E+02 0.631E+03 -.497E+02 -.501E+02 -.652E+03 0.562E+02 0.239E+02 0.210E+02 -.651E+01 0.110E-04 -.364E-03 -.300E-03
-.462E+01 -.428E+03 0.884E+01 0.266E+02 0.450E+03 -.150E+02 -.220E+02 -.216E+02 0.618E+01 0.125E-03 -.392E-03 0.138E-03
0.201E+02 -.400E+03 -.139E+03 -.196E+02 0.417E+03 0.159E+03 -.511E+00 -.170E+02 -.206E+02 -.989E-04 -.552E-03 -.143E-03
0.264E+02 0.630E+03 0.508E+02 -.503E+02 -.651E+03 -.571E+02 0.239E+02 0.209E+02 0.636E+01 0.144E-04 -.361E-03 0.326E-03
0.260E+02 0.623E+03 -.503E+02 -.498E+02 -.643E+03 0.560E+02 0.238E+02 0.202E+02 -.572E+01 0.225E-04 0.498E-03 0.226E-03
0.329E+02 -.285E+03 0.185E+02 -.518E+02 0.280E+03 0.863E+01 0.189E+02 0.418E+01 -.271E+02 -.129E-03 -.656E-03 0.983E-04
-.485E+02 -.440E+03 -.502E+01 0.707E+02 0.461E+03 0.102E+02 -.222E+02 -.210E+02 -.518E+01 0.582E-04 -.722E-03 0.162E-03
0.260E+02 0.630E+03 0.500E+02 -.496E+02 -.651E+03 -.564E+02 0.236E+02 0.212E+02 0.641E+01 -.160E-04 0.464E-03 -.260E-03
0.260E+02 0.629E+03 -.497E+02 -.499E+02 -.650E+03 0.561E+02 0.238E+02 0.210E+02 -.648E+01 -.258E-04 -.400E-03 -.301E-03
-.418E+02 -.453E+03 0.106E+02 0.629E+02 0.475E+03 -.170E+02 -.211E+02 -.220E+02 0.642E+01 0.111E-03 -.454E-03 0.715E-04
-.167E+02 -.220E+03 -.228E+02 0.162E+02 0.219E+03 0.524E+01 0.552E+00 0.593E+00 0.175E+02 0.484E-04 -.646E-03 -.368E-03
0.262E+02 0.630E+03 0.509E+02 -.501E+02 -.651E+03 -.573E+02 0.239E+02 0.209E+02 0.639E+01 -.243E-04 -.339E-03 0.327E-03
0.262E+02 0.626E+03 -.506E+02 -.499E+02 -.646E+03 0.565E+02 0.238E+02 0.206E+02 -.592E+01 -.201E-04 0.459E-03 0.222E-03
0.400E+02 -.875E+02 0.308E+02 -.452E+02 0.885E+02 -.352E+02 0.510E+01 -.104E+01 0.439E+01 0.196E-04 -.150E-03 0.226E-04
-.413E+02 0.110E+03 -.312E+02 0.465E+02 -.111E+03 0.358E+02 -.528E+01 0.802E+00 -.468E+01 0.146E-04 0.996E-04 -.513E-05
-.417E+02 0.111E+03 0.313E+02 0.470E+02 -.112E+03 -.359E+02 -.530E+01 0.875E+00 0.470E+01 0.343E-04 -.582E-04 -.386E-04
0.403E+02 -.864E+02 -.275E+02 -.453E+02 0.875E+02 0.318E+02 0.500E+01 -.111E+01 -.429E+01 0.107E-03 -.139E-03 -.621E-04
0.866E+01 -.969E+02 0.162E+02 -.846E+01 0.101E+03 -.221E+02 -.119E+00 -.391E+01 0.580E+01 -.296E-04 -.159E-03 0.114E-06
-.417E+02 0.111E+03 -.309E+02 0.470E+02 -.112E+03 0.356E+02 -.530E+01 0.893E+00 -.470E+01 0.177E-04 -.536E-04 0.349E-04
-.413E+02 0.110E+03 0.301E+02 0.466E+02 -.111E+03 -.347E+02 -.528E+01 0.918E+00 0.463E+01 0.231E-04 0.962E-04 -.255E-05
-.209E+02 -.128E+03 0.276E+02 0.252E+02 0.135E+03 -.282E+02 -.427E+01 -.655E+01 0.620E+00 -.104E-03 -.281E-03 0.307E-04
0.389E+02 -.851E+02 0.298E+02 -.441E+02 0.861E+02 -.341E+02 0.527E+01 -.104E+01 0.429E+01 -.268E-04 -.142E-03 -.110E-04
-.415E+02 0.111E+03 -.310E+02 0.468E+02 -.112E+03 0.357E+02 -.530E+01 0.869E+00 -.468E+01 0.385E-04 0.908E-04 0.133E-04
-.416E+02 0.111E+03 0.312E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.877E+00 0.470E+01 0.154E-04 -.577E-04 -.293E-04
0.322E+02 -.861E+02 -.307E+02 -.370E+02 0.871E+02 0.351E+02 0.482E+01 -.103E+01 -.430E+01 0.133E-03 -.150E-03 -.101E-03
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.530E+01 0.866E+00 -.470E+01 0.389E-04 -.599E-04 0.518E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.872E+00 0.465E+01 0.180E-04 0.955E-04 -.693E-05
0.689E+01 -.531E+02 -.190E+01 -.713E+01 0.467E+02 0.163E+01 0.234E+00 0.675E+01 0.262E+00 -.104E-04 0.204E-03 0.117E-04
0.313E+02 -.597E+03 -.608E+02 -.371E+02 0.611E+03 0.613E+02 0.577E+01 -.138E+02 -.484E+00 0.182E-03 -.100E-02 -.790E-04
-.211E+03 -.824E+03 -.469E+02 0.255E+03 0.839E+03 0.376E+02 -.443E+02 -.154E+02 0.935E+01 0.242E-03 -.713E-03 -.160E-03
0.125E+03 -.869E+03 0.335E+03 -.143E+03 0.887E+03 -.372E+03 0.181E+02 -.182E+02 0.369E+02 0.146E-04 -.120E-02 0.478E-03
0.384E+02 -.803E+03 -.322E+03 -.477E+02 0.817E+03 0.366E+03 0.928E+01 -.132E+02 -.444E+02 0.128E-03 -.109E-02 -.297E-03
0.190E+03 -.748E+03 -.294E+02 -.212E+03 0.758E+03 0.356E+02 0.220E+02 -.978E+01 -.610E+01 -.364E-03 -.107E-02 -.136E-03
0.922E+01 -.808E+03 -.217E+02 -.795E+01 0.854E+03 0.234E+02 -.129E+01 -.463E+02 -.164E+01 -.661E-04 0.402E-03 0.958E-04
-.237E+03 -.701E+03 0.231E+03 0.270E+03 0.704E+03 -.246E+03 -.326E+02 -.286E+01 0.152E+02 -.159E-03 -.145E-02 0.633E-04
-----------------------------------------------------------------------------------------------
-.747E+02 0.725E+02 0.354E+02 -.568E-13 0.455E-12 -.284E-13 0.748E+02 -.725E+02 -.353E+02 0.662E-03 -.108E-01 0.488E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51138 7.79811 0.67927 0.002823 0.004097 -0.001438
6.51466 9.75714 4.81752 0.001083 -0.004979 0.003072
0.76360 7.79083 2.08938 -0.002672 0.002750 0.001198
0.76585 9.71469 3.44915 -0.008821 -0.000606 -0.008489
6.60047 13.73639 4.76143 -0.009874 -0.004897 -0.021012
0.80713 13.62516 3.30300 0.008507 -0.013448 -0.006115
6.50924 11.62154 0.71190 -0.004894 0.008733 -0.009935
6.48203 5.82177 4.79315 0.001346 0.001048 -0.001155
0.76712 11.61556 2.09059 0.002400 0.002239 -0.003674
0.73345 5.80300 3.39999 -0.001720 0.007045 -0.004022
2.70937 16.70329 5.60957 0.007963 -0.070276 0.019507
6.51436 7.80363 6.12506 -0.001828 0.000900 -0.008846
6.51503 9.73665 10.16861 -0.002528 0.003708 0.005114
0.76690 7.83954 7.52550 -0.005104 -0.001839 0.001147
0.77244 9.83302 8.80285 0.005599 -0.004393 0.003437
6.52929 13.62076 10.30793 0.006937 0.014371 -0.014488
0.79323 13.76790 8.89594 0.009307 0.046330 -0.041756
6.52312 11.75853 6.07735 0.002364 -0.005182 0.002622
6.48345 5.80495 10.21514 0.000437 0.008319 0.003159
0.77626 11.82602 7.48593 0.003806 0.006595 0.008971
0.73801 5.83637 8.83120 -0.001274 0.000874 0.003251
2.67857 7.79641 0.67995 0.005166 0.002941 0.001170
2.68291 9.76054 4.81351 0.004615 0.000458 0.000378
4.59450 7.80228 2.08835 0.007679 0.003126 -0.003202
4.60052 9.72621 3.45116 0.014164 -0.000309 -0.012490
2.71448 13.71045 4.71835 0.012079 -0.062327 -0.035353
4.66800 13.70622 3.36184 -0.011581 -0.001701 0.016159
2.70839 11.61497 0.74221 0.013207 -0.012822 -0.002028
2.64840 5.82130 4.79100 0.003544 -0.006461 -0.001552
4.62366 11.66256 2.14080 0.001616 0.019428 0.016920
4.56570 5.81368 3.40146 0.003781 0.007096 -0.003858
2.67616 7.80487 6.11806 0.005201 -0.008747 -0.000046
2.68687 9.74029 10.18064 0.009454 0.000514 -0.002776
4.59248 7.81884 7.51611 0.008416 -0.002278 0.005158
4.59795 9.79758 8.80255 0.005178 -0.002458 0.001424
2.70843 13.59922 10.33702 0.001198 0.005767 0.006573
4.59818 13.71975 8.87912 0.006933 -0.014505 0.000118
2.69265 11.75966 6.07640 0.006077 -0.013609 -0.010114
2.65332 5.80391 10.21683 0.001759 0.001512 0.000590
4.60569 11.77999 7.48946 0.009386 0.015106 0.008078
4.56718 5.82341 8.82812 0.004621 0.004279 0.000858
4.49820 16.79240 8.08380 -0.023257 -0.006820 0.013563
2.61584 15.00148 5.67834 -0.076325 -0.025365 0.044130
0.86333 14.93323 2.25804 -0.001025 0.003168 0.003234
2.56604 4.51764 5.85799 0.002004 -0.003059 0.006318
0.64867 4.49328 2.34044 0.004480 0.000372 -0.001124
2.78886 14.92266 0.51169 -0.005781 0.007019 0.011612
0.85323 15.30867 8.43960 -0.024760 -0.126826 0.125852
2.56600 4.49994 0.44544 0.002899 -0.004182 0.002338
0.65112 4.55571 7.73739 0.003255 0.002286 -0.003941
6.70727 14.95782 5.84014 0.016349 0.017916 0.016100
4.73118 14.97088 2.26980 0.005499 0.011667 -0.003933
6.39627 4.51850 5.86063 0.002585 -0.002080 0.003355
4.48305 4.50544 2.33951 0.003301 0.003083 -0.000886
6.59914 14.94498 0.48399 0.003585 0.010932 0.000721
4.53927 15.12648 8.07342 0.024587 0.022679 -0.032024
6.39791 4.49992 0.44278 0.004510 0.000307 0.000496
4.48216 4.53586 7.74224 0.003189 0.002453 -0.002605
0.09237 15.04859 1.61408 -0.001779 0.006546 -0.006922
7.15588 4.43736 6.51376 -0.000689 -0.001728 -0.001970
1.40720 4.40251 1.68876 -0.000418 0.000612 0.003100
2.01741 15.04990 1.15738 -0.006146 0.005659 0.007444
0.87444 15.84129 7.58977 0.085022 0.083064 -0.156568
7.15653 4.40649 1.09405 -0.001225 -0.000698 -0.002200
1.41408 4.45754 7.09015 -0.000462 0.004503 0.001274
7.25796 15.77141 5.73224 -0.014247 -0.016384 0.040696
3.94468 15.08551 1.64683 -0.000963 0.000999 -0.018677
3.32620 4.42739 6.50854 -0.000075 0.006442 0.000383
5.24149 4.41433 1.68758 -0.001989 -0.001894 0.003633
5.83734 15.06258 1.14788 0.011795 -0.005558 0.002842
3.32489 4.41022 1.09697 -0.001301 -0.002170 -0.000986
5.24325 4.44443 7.09184 -0.000053 -0.000522 0.004057
3.31949 19.09763 7.10844 -0.008559 0.317941 -0.014131
3.36912 17.44295 7.02332 -0.046801 0.122840 -0.077036
5.99112 17.26232 7.78147 0.019692 0.015498 -0.007831
2.03432 17.31744 4.27290 0.005623 0.075801 0.035636
4.19751 17.18712 9.60373 -0.022704 0.021174 0.028525
1.07262 16.73365 6.33445 0.010267 -0.043632 0.055399
3.34885 20.08171 7.14645 -0.021779 -0.295092 0.014016
4.24534 16.70229 4.89555 -0.074650 -0.143353 -0.010445
-----------------------------------------------------------------------------------
total drift: 0.051628 -0.029977 0.054761
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9970676785 eV
energy without entropy= -445.9174667103 energy(sigma->0) = -445.97053402
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.924 0.056 1.704
2 0.723 0.930 0.061 1.714
3 0.725 0.925 0.057 1.706
4 0.723 0.934 0.062 1.720
5 0.706 0.918 0.173 1.798
6 0.714 0.917 0.153 1.785
7 0.727 0.938 0.059 1.724
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.597 0.891 0.455 1.942
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.921 0.057 1.704
15 0.723 0.917 0.060 1.700
16 0.719 0.902 0.153 1.774
17 0.708 0.906 0.185 1.800
18 0.727 0.919 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.727 0.910 0.054 1.691
21 0.706 0.914 0.149 1.769
22 0.724 0.924 0.057 1.706
23 0.723 0.929 0.061 1.714
24 0.725 0.924 0.057 1.705
25 0.723 0.934 0.063 1.720
26 0.706 0.926 0.186 1.819
27 0.715 0.903 0.152 1.770
28 0.727 0.940 0.059 1.726
29 0.707 0.914 0.148 1.769
30 0.728 0.930 0.058 1.715
31 0.706 0.915 0.148 1.770
32 0.725 0.927 0.057 1.709
33 0.723 0.931 0.062 1.716
34 0.725 0.924 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.719 0.906 0.154 1.779
37 0.707 0.904 0.177 1.788
38 0.727 0.920 0.056 1.703
39 0.706 0.917 0.149 1.773
40 0.726 0.916 0.055 1.696
41 0.706 0.914 0.149 1.770
42 0.630 0.953 0.483 2.065
43 1.244 2.955 0.006 4.205
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.938 0.009 4.194
48 1.241 2.954 0.008 4.203
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.947 0.009 4.199
52 1.247 2.941 0.009 4.197
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.238 2.966 0.005 4.209
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.132 0.006 0.000 0.139
64 0.139 0.006 0.000 0.145
65 0.138 0.006 0.000 0.145
66 0.140 0.006 0.000 0.147
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.134 0.006 0.000 0.140
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.130 0.007 0.000 0.137
74 1.008 2.079 0.006 3.093
75 1.475 3.748 0.006 5.229
76 1.473 3.751 0.005 5.230
77 1.474 3.750 0.006 5.229
78 1.471 3.740 0.003 5.214
79 1.471 3.739 0.006 5.217
80 1.475 3.731 0.004 5.210
--------------------------------------------------
tot 61.80 110.34 5.04 177.19
total amount of memory used by VASP MPI-rank0 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. 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): 780.402
User time (sec): 778.622
System time (sec): 1.780
Elapsed time (sec): 780.484
Maximum memory used (kb): 1589016.
Average memory used (kb): N/A
Minor page faults: 175806
Major page faults: 0
Voluntary context switches: 8677