./iterations/neb0_image08_iter66_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 22:57:37
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 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 2.37
3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.383 0.318- 9 2.33 23 2.35 2 2.35 3 2.36
5 0.860 0.542 0.439- 51 1.64 6 2.37 18 2.38 27 2.38
6 0.106 0.538 0.306- 44 1.67 9 2.35 5 2.37 26 2.38
7 0.851 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.101 0.459 0.194- 4 2.33 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.353 0.662 0.517- 76 1.62 43 1.70 80 1.71 74 1.74 78 1.75
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.100 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.812- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.851 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.39
17 0.102 0.543 0.823- 48 1.61 16 2.38 36 2.38 20 2.40
18 0.851 0.464 0.562- 2 2.37 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 0.100 0.467 0.692- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.349 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.350 0.386 0.445- 4 2.35 32 2.35 25 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.36 24 2.36
26 0.357 0.542 0.435- 43 1.61 27 2.38 6 2.38 38 2.39
27 0.610 0.539 0.308- 52 1.67 30 2.37 26 2.38 5 2.38
28 0.352 0.458 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.459 0.195- 25 2.34 7 2.36 27 2.37 28 2.37
31 0.596 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.352 0.537 0.954- 47 1.67 28 2.34 37 2.38 17 2.38
37 0.599 0.541 0.822- 56 1.63 36 2.38 40 2.38 16 2.39
38 0.350 0.465 0.562- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.465 0.692- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39
42 0.588 0.662 0.748- 75 1.60 77 1.60 56 1.66 74 1.69
43 0.362 0.595 0.518- 26 1.61 11 1.70
44 0.112 0.590 0.209- 59 1.01 6 1.67
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.126 0.603 0.777- 63 0.99 17 1.61
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.870 0.591 0.536- 66 0.99 5 1.64
52 0.616 0.591 0.211- 67 1.01 27 1.67
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.01 16 1.67
56 0.594 0.596 0.746- 37 1.63 42 1.66
57 0.835 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.011 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.091 0.624 0.703- 48 0.99
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.942 0.623 0.522- 51 0.99
67 0.514 0.595 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.761 0.595 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.432 0.754 0.661- 79 0.99
74 0.436 0.688 0.653- 42 1.69 11 1.74
75 0.783 0.680 0.717- 42 1.60
76 0.275 0.681 0.385- 11 1.62
77 0.552 0.678 0.888- 42 1.60
78 0.140 0.662 0.574- 11 1.75
79 0.436 0.793 0.659- 73 0.99
80 0.561 0.674 0.465- 11 1.71
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)
0.849446500 0.307662980 0.062910220
0.849806120 0.385202620 0.444605690
0.099492110 0.307450170 0.192954190
0.099823580 0.383495080 0.318415070
0.859972320 0.541805190 0.438876930
0.105756360 0.538365870 0.306301390
0.851135600 0.458653830 0.065703340
0.845573960 0.229716090 0.442245110
0.100670730 0.458814180 0.194287980
0.095468590 0.228974640 0.313823530
0.353490970 0.662125460 0.516507720
0.849706900 0.307973520 0.565002510
0.850312100 0.384184300 0.938528380
0.099874450 0.309232270 0.694111200
0.100400980 0.387805860 0.812036040
0.850704030 0.537480700 0.951003740
0.102407490 0.543051650 0.823301790
0.850859970 0.464112880 0.561637850
0.845654790 0.228989310 0.942651860
0.100495490 0.466776500 0.691948730
0.095873470 0.230194150 0.814784010
0.349204330 0.307561430 0.062816240
0.349543000 0.386110710 0.444775500
0.599115890 0.307822450 0.192956280
0.599688970 0.383886110 0.318636750
0.357405800 0.542420910 0.434988550
0.610007200 0.539477060 0.307913880
0.352124770 0.458288600 0.067988430
0.345424590 0.229876410 0.442085550
0.603291160 0.459482090 0.195189720
0.595505960 0.229289430 0.313890720
0.349140000 0.308447930 0.564199050
0.349966200 0.384203520 0.939340830
0.599004620 0.308447710 0.693543030
0.599751760 0.386536500 0.812394770
0.351727330 0.536598220 0.953563820
0.598981590 0.540827700 0.821669410
0.350346520 0.465208340 0.561503530
0.345764970 0.228937180 0.942764480
0.600189700 0.464858710 0.691711740
0.595548680 0.229688000 0.814593280
0.588351470 0.661866230 0.747858900
0.362016630 0.595193510 0.518113780
0.111860430 0.589629970 0.209006330
0.334638930 0.178460790 0.540727370
0.084365630 0.177274050 0.215983780
0.364236080 0.588814500 0.047487650
0.126088260 0.603215580 0.777027860
0.334462270 0.177427280 0.041085210
0.084641180 0.179514840 0.714104670
0.870086340 0.591336180 0.535793250
0.616296900 0.590851590 0.210851190
0.834398570 0.178313890 0.540930850
0.584655280 0.177649830 0.215843100
0.860880030 0.589816460 0.044897660
0.594422130 0.596396140 0.746240360
0.834577200 0.177426550 0.040869300
0.584619850 0.178806390 0.714479910
0.011275490 0.593689390 0.149358510
0.933562540 0.175081960 0.601174440
0.183320920 0.173700780 0.155797110
0.263278130 0.594231980 0.106323080
0.091000270 0.623782230 0.703356930
0.933551090 0.173818570 0.101028690
0.184145630 0.175743710 0.654290600
0.942015040 0.623169980 0.521676140
0.514058170 0.595028570 0.152597270
0.433840460 0.174795700 0.600749580
0.683648470 0.174071240 0.155680660
0.761225750 0.594699680 0.105468410
0.433495720 0.173925280 0.101233380
0.683938360 0.175299270 0.654409720
0.431837480 0.753666770 0.660691870
0.435835250 0.688215160 0.653386790
0.782680640 0.680314300 0.716632980
0.275171650 0.681445970 0.384706760
0.552016280 0.678193630 0.888024580
0.140221430 0.662404190 0.574027210
0.436042660 0.792657700 0.659209440
0.560624570 0.674468220 0.464963220
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)
0.84944650 0.30766298 0.06291022
0.84980612 0.38520262 0.44460569
0.09949211 0.30745017 0.19295419
0.09982358 0.38349508 0.31841507
0.85997232 0.54180519 0.43887693
0.10575636 0.53836587 0.30630139
0.85113560 0.45865383 0.06570334
0.84557396 0.22971609 0.44224511
0.10067073 0.45881418 0.19428798
0.09546859 0.22897464 0.31382353
0.35349097 0.66212546 0.51650772
0.84970690 0.30797352 0.56500251
0.85031210 0.38418430 0.93852838
0.09987445 0.30923227 0.69411120
0.10040098 0.38780586 0.81203604
0.85070403 0.53748070 0.95100374
0.10240749 0.54305165 0.82330179
0.85085997 0.46411288 0.56163785
0.84565479 0.22898931 0.94265186
0.10049549 0.46677650 0.69194873
0.09587347 0.23019415 0.81478401
0.34920433 0.30756143 0.06281624
0.34954300 0.38611071 0.44477550
0.59911589 0.30782245 0.19295628
0.59968897 0.38388611 0.31863675
0.35740580 0.54242091 0.43498855
0.61000720 0.53947706 0.30791388
0.35212477 0.45828860 0.06798843
0.34542459 0.22987641 0.44208555
0.60329116 0.45948209 0.19518972
0.59550596 0.22928943 0.31389072
0.34914000 0.30844793 0.56419905
0.34996620 0.38420352 0.93934083
0.59900462 0.30844771 0.69354303
0.59975176 0.38653650 0.81239477
0.35172733 0.53659822 0.95356382
0.59898159 0.54082770 0.82166941
0.35034652 0.46520834 0.56150353
0.34576497 0.22893718 0.94276448
0.60018970 0.46485871 0.69171174
0.59554868 0.22968800 0.81459328
0.58835147 0.66186623 0.74785890
0.36201663 0.59519351 0.51811378
0.11186043 0.58962997 0.20900633
0.33463893 0.17846079 0.54072737
0.08436563 0.17727405 0.21598378
0.36423608 0.58881450 0.04748765
0.12608826 0.60321558 0.77702786
0.33446227 0.17742728 0.04108521
0.08464118 0.17951484 0.71410467
0.87008634 0.59133618 0.53579325
0.61629690 0.59085159 0.21085119
0.83439857 0.17831389 0.54093085
0.58465528 0.17764983 0.21584310
0.86088003 0.58981646 0.04489766
0.59442213 0.59639614 0.74624036
0.83457720 0.17742655 0.04086930
0.58461985 0.17880639 0.71447991
0.01127549 0.59368939 0.14935851
0.93356254 0.17508196 0.60117444
0.18332092 0.17370078 0.15579711
0.26327813 0.59423198 0.10632308
0.09100027 0.62378223 0.70335693
0.93355109 0.17381857 0.10102869
0.18414563 0.17574371 0.65429060
0.94201504 0.62316998 0.52167614
0.51405817 0.59502857 0.15259727
0.43384046 0.17479570 0.60074958
0.68364847 0.17407124 0.15568066
0.76122575 0.59469968 0.10546841
0.43349572 0.17392528 0.10123338
0.68393836 0.17529927 0.65440972
0.43183748 0.75366677 0.66069187
0.43583525 0.68821516 0.65338679
0.78268064 0.68031430 0.71663298
0.27517165 0.68144597 0.38470676
0.55201628 0.67819363 0.88802458
0.14022143 0.66240419 0.57402721
0.43604266 0.79265770 0.65920944
0.56062457 0.67446822 0.46496322
position of ions in cartesian coordinates (Angst):
6.50939347 7.79193416 0.68177441
6.51214928 9.75571859 4.81830746
0.76241799 7.78654450 2.09109473
0.76495808 9.71247310 3.45074690
6.59005389 13.72186660 4.75622340
0.81042156 13.63476170 3.31946780
6.52233722 11.61595863 0.71204418
6.47971781 5.81783564 4.79272524
0.77144987 11.62001969 2.10554935
0.73158535 5.79905753 3.40098719
2.70883665 16.76912183 5.59752845
6.51138895 7.79979896 6.12307910
6.51602665 9.72992842 10.17107607
0.76534790 7.83167832 7.52226354
0.76938275 9.82164877 8.80024569
6.51903005 13.61234370 10.30627479
0.78475884 13.75343470 8.92233556
6.52022504 11.75421562 6.08661541
6.48033722 5.79942906 10.21576330
0.77010699 11.82167499 7.49882829
0.73468799 5.82994308 8.83002616
2.67598770 7.78936229 0.68075593
2.67858296 9.77871706 4.82014774
4.59108498 7.79597293 2.09111737
4.59547655 9.72237640 3.45314931
2.73883639 13.73746045 4.71408401
4.67454617 13.66290392 3.33694278
2.69836732 11.60670874 0.73680829
2.64702318 5.82189593 4.79099605
4.62308049 11.63693531 2.11532174
4.56342172 5.80702996 3.40171534
2.67549473 7.81181396 6.11437180
2.68182599 9.73041519 10.17988080
4.59023230 7.81180839 7.51610614
4.59595771 9.78950071 8.80413335
2.69532170 13.58999384 10.33401904
4.59005582 13.69711050 8.90464503
2.68474042 11.78195946 6.08515975
2.64963154 5.79810881 10.21698379
4.59931369 11.77310466 7.49625997
4.56374909 5.81712423 8.82795917
4.50859615 16.76255651 8.10474134
2.77416964 15.07398987 5.61493374
0.85719766 14.93308655 2.26505594
2.56437158 4.51973366 5.86000310
0.64650226 4.48967805 2.34067238
2.79117750 14.91243379 0.51463601
0.96622695 15.27715842 8.42085295
2.56301782 4.49355878 0.44525110
0.64861383 4.54642874 7.73893798
6.66755863 14.97629836 5.80653076
4.72274477 14.96402554 2.28504917
6.39407968 4.51601324 5.86220826
4.48027188 4.49919512 2.33914779
6.59700976 14.93780963 0.48656761
4.55511622 15.10444792 8.08720080
6.39544854 4.49354029 0.44291123
4.48000037 4.52848639 7.74300455
0.08640521 15.03589623 1.61863701
7.15398310 4.43416074 6.51508371
1.40480654 4.39918069 1.68841379
2.01752664 15.04963797 1.15225086
0.69734417 15.79803351 7.62246192
7.15389536 4.40216387 1.09487418
1.41112638 4.45092035 7.09071735
7.21875545 15.78252755 5.65353996
3.93927916 15.06981257 1.65373629
3.32456283 4.42691086 6.51047939
5.23886659 4.40856304 1.68715179
5.83334904 15.06148304 1.14298858
3.32192105 4.40486643 1.09709246
5.24108805 4.43966437 7.09200828
3.30921379 19.08751535 7.16008958
3.33984910 17.42987479 7.08092252
5.99776001 17.22977602 7.76633793
2.10866787 17.25843693 4.16916718
4.23015596 17.17606751 9.62375326
1.07453084 16.77618100 6.22088212
3.34143851 20.07500744 7.14402410
4.29612214 17.08171703 5.03892731
--------------------------------------------------------------------------------------------------------
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 810218. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9203. 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 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2102292E+04 (-0.1160278E+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 = 23805.70910273
-Hartree energ DENC = -37981.38973805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.08527951
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01425882
eigenvalues EBANDS = -532.21473924
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.29151667 eV
energy without entropy = 2102.27725784 energy(sigma->0) = 2102.28676373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2244588E+04 (-0.2154121E+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 = 23805.70910273
-Hartree energ DENC = -37981.38973805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.08527951
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01919158
eigenvalues EBANDS = -2776.80774194
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.29655328 eV
energy without entropy = -142.31574486 energy(sigma->0) = -142.30295047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3239653E+03 (-0.3206920E+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 = 23805.70910273
-Hartree energ DENC = -37981.38973805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.08527951
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02243579
eigenvalues EBANDS = -3100.73136816
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.26180687 eV
energy without entropy = -466.23937107 energy(sigma->0) = -466.25432827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1276265E+02 (-0.1271198E+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 = 23805.70910273
-Hartree energ DENC = -37981.38973805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.08527951
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02537174
eigenvalues EBANDS = -3113.49107732
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.02445197 eV
energy without entropy = -478.99908023 energy(sigma->0) = -479.01599472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4605808E+00 (-0.4603549E+00)
number of electron 326.0000266 magnetization
augmentation part 12.2122941 magnetization
Broyden mixing:
rms(total) = 0.42740E+01 rms(broyden)= 0.42707E+01
rms(prec ) = 0.44598E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23805.70910273
-Hartree energ DENC = -37981.38973805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.08527951
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02546665
eigenvalues EBANDS = -3113.95156318
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.48503274 eV
energy without entropy = -479.45956609 energy(sigma->0) = -479.47654386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3199967E+02 (-0.1434295E+02)
number of electron 326.0000239 magnetization
augmentation part 9.4322436 magnetization
Broyden mixing:
rms(total) = 0.27103E+01 rms(broyden)= 0.27084E+01
rms(prec ) = 0.27697E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9071
0.9071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23805.70910273
-Hartree energ DENC = -38387.65009036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.38752291
PAW double counting = 19899.92084405 -19230.96409500
entropy T*S EENTRO = 0.00959939
eigenvalues EBANDS = -2695.78011820
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.48536028 eV
energy without entropy = -447.49495966 energy(sigma->0) = -447.48856007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1053487E+01 (-0.6351064E+01)
number of electron 326.0000240 magnetization
augmentation part 9.1200638 magnetization
Broyden mixing:
rms(total) = 0.13674E+01 rms(broyden)= 0.13656E+01
rms(prec ) = 0.14367E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9957
1.2017 0.7897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23805.70910273
-Hartree energ DENC = -38440.52806916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.37586330
PAW double counting = 26865.17331005 -26196.22489115
entropy T*S EENTRO = -0.01599791
eigenvalues EBANDS = -2647.91003937
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.53884729 eV
energy without entropy = -448.52284939 energy(sigma->0) = -448.53351466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2488
total energy-change (2. order) : 0.1807235E+01 (-0.8457567E+00)
number of electron 326.0000240 magnetization
augmentation part 9.0182616 magnetization
Broyden mixing:
rms(total) = 0.99904E+00 rms(broyden)= 0.99652E+00
rms(prec ) = 0.10783E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0192
1.2810 1.2810 0.4957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23805.70910273
-Hartree energ DENC = -38448.48085799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.99457987
PAW double counting = 30830.65790430 -30161.33887248
entropy T*S EENTRO = 0.01439641
eigenvalues EBANDS = -2641.16973924
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.73161220 eV
energy without entropy = -446.74600861 energy(sigma->0) = -446.73641100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.1116786E+00 (-0.1679222E+01)
number of electron 326.0000245 magnetization
augmentation part 9.4172936 magnetization
Broyden mixing:
rms(total) = 0.55050E+00 rms(broyden)= 0.54623E+00
rms(prec ) = 0.63695E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1374
2.2094 0.9625 0.9625 0.4154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23805.70910273
-Hartree energ DENC = -38465.01052500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.30500793
PAW double counting = 32877.56276091 -32208.06712177
entropy T*S EENTRO = -0.01418687
eigenvalues EBANDS = -2625.98684571
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.61993358 eV
energy without entropy = -446.60574671 energy(sigma->0) = -446.61520463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.6883093E+00 (-0.8152226E-01)
number of electron 326.0000239 magnetization
augmentation part 9.1400143 magnetization
Broyden mixing:
rms(total) = 0.46986E+00 rms(broyden)= 0.46633E+00
rms(prec ) = 0.52522E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0902
2.2667 1.0444 1.0444 0.7321 0.3635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23805.70910273
-Hartree energ DENC = -38494.97327421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32727977
PAW double counting = 34945.94937008 -34276.68112708
entropy T*S EENTRO = -0.02129727
eigenvalues EBANDS = -2598.12355251
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93162428 eV
energy without entropy = -445.91032701 energy(sigma->0) = -445.92452519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.4299030E-01 (-0.2634949E+00)
number of electron 326.0000244 magnetization
augmentation part 9.3273983 magnetization
Broyden mixing:
rms(total) = 0.40379E+00 rms(broyden)= 0.39995E+00
rms(prec ) = 0.46785E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0659
2.2940 1.3567 0.9546 0.9546 0.5154 0.3202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23805.70910273
-Hartree energ DENC = -38499.88217131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66437418
PAW double counting = 35004.32823266 -34334.97411762
entropy T*S EENTRO = -0.02085310
eigenvalues EBANDS = -2593.59507572
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88863397 eV
energy without entropy = -445.86778088 energy(sigma->0) = -445.88168294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.7178047E-01 (-0.1617011E+00)
number of electron 326.0000239 magnetization
augmentation part 9.1454488 magnetization
Broyden mixing:
rms(total) = 0.25933E+00 rms(broyden)= 0.25609E+00
rms(prec ) = 0.28951E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0948
2.0460 2.0460 0.9032 0.9032 0.9513 0.5084 0.3052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23805.70910273
-Hartree energ DENC = -38498.46340565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85917537
PAW double counting = 34994.95968864 -34325.58657857
entropy T*S EENTRO = -0.04863346
eigenvalues EBANDS = -2595.12807678
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81685351 eV
energy without entropy = -445.76822004 energy(sigma->0) = -445.80064235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.2673192E-01 (-0.1038633E+00)
number of electron 326.0000243 magnetization
augmentation part 9.3056303 magnetization
Broyden mixing:
rms(total) = 0.30864E+00 rms(broyden)= 0.30665E+00
rms(prec ) = 0.35670E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1306
2.3800 2.3800 0.9221 0.9221 0.8484 0.8484 0.4534 0.2902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23805.70910273
-Hartree energ DENC = -38497.74746447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74710336
PAW double counting = 34784.63490682 -34115.15603433
entropy T*S EENTRO = -0.05123577
eigenvalues EBANDS = -2595.86183798
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.84358542 eV
energy without entropy = -445.79234966 energy(sigma->0) = -445.82650684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.5591389E-01 (-0.4372181E-01)
number of electron 326.0000241 magnetization
augmentation part 9.2043162 magnetization
Broyden mixing:
rms(total) = 0.66943E-01 rms(broyden)= 0.62751E-01
rms(prec ) = 0.71539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1759
2.6278 2.5812 1.1349 0.8447 0.8447 0.9094 0.9094 0.4432 0.2883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23805.70910273
-Hartree energ DENC = -38497.08583905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85151344
PAW double counting = 34706.23487681 -34036.74112531
entropy T*S EENTRO = -0.07566418
eigenvalues EBANDS = -2596.56241018
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78767154 eV
energy without entropy = -445.71200736 energy(sigma->0) = -445.76245015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.8052068E-02 (-0.1477170E-02)
number of electron 326.0000241 magnetization
augmentation part 9.2168657 magnetization
Broyden mixing:
rms(total) = 0.44588E-01 rms(broyden)= 0.44484E-01
rms(prec ) = 0.50824E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1412
2.6927 2.5061 1.2541 0.9403 0.9403 0.7847 0.7847 0.7711 0.4492 0.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23805.70910273
-Hartree energ DENC = -38496.51626111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86695509
PAW double counting = 34643.27346899 -33973.74548551
entropy T*S EENTRO = -0.07731703
eigenvalues EBANDS = -2597.18806098
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79572361 eV
energy without entropy = -445.71840658 energy(sigma->0) = -445.76995127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.8731464E-04 (-0.3331104E-03)
number of electron 326.0000241 magnetization
augmentation part 9.2228139 magnetization
Broyden mixing:
rms(total) = 0.24229E-01 rms(broyden)= 0.24209E-01
rms(prec ) = 0.28179E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1302
2.9001 2.3983 1.4349 1.0049 1.0049 0.8854 0.7346 0.7346 0.2886 0.4431
0.6026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23805.70910273
-Hartree energ DENC = -38496.93963817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90188610
PAW double counting = 34642.19751112 -33972.67501438
entropy T*S EENTRO = -0.07849773
eigenvalues EBANDS = -2596.79303480
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79581092 eV
energy without entropy = -445.71731319 energy(sigma->0) = -445.76964501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1549387E-02 (-0.1940925E-03)
number of electron 326.0000241 magnetization
augmentation part 9.2260839 magnetization
Broyden mixing:
rms(total) = 0.90300E-02 rms(broyden)= 0.87276E-02
rms(prec ) = 0.11792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1698
3.0171 2.2049 2.2049 0.9241 0.9241 0.9365 0.9365 0.7886 0.7886 0.2886
0.4455 0.5786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23805.70910273
-Hartree energ DENC = -38497.22694366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93366651
PAW double counting = 34641.41684163 -33971.89971359
entropy T*S EENTRO = -0.08000860
eigenvalues EBANDS = -2596.53217955
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79736031 eV
energy without entropy = -445.71735171 energy(sigma->0) = -445.77069077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2521749E-02 (-0.3840441E-04)
number of electron 326.0000241 magnetization
augmentation part 9.2269724 magnetization
Broyden mixing:
rms(total) = 0.10471E-01 rms(broyden)= 0.10449E-01
rms(prec ) = 0.12950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2284
3.2092 2.5520 2.3360 0.9880 0.9880 1.1080 1.1080 0.7838 0.7838 0.7848
0.2886 0.4456 0.5934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23805.70910273
-Hartree energ DENC = -38497.03774075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94106842
PAW double counting = 34640.87324745 -33971.36008661
entropy T*S EENTRO = -0.08024579
eigenvalues EBANDS = -2596.72710173
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79988206 eV
energy without entropy = -445.71963627 energy(sigma->0) = -445.77313346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.2687295E-02 (-0.7710882E-04)
number of electron 326.0000241 magnetization
augmentation part 9.2322675 magnetization
Broyden mixing:
rms(total) = 0.24503E-01 rms(broyden)= 0.24469E-01
rms(prec ) = 0.28621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2373
3.4273 2.4866 2.4866 1.2020 1.2020 0.9739 0.9739 0.9287 0.7979 0.7979
0.2886 0.4456 0.6809 0.6305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23805.70910273
-Hartree energ DENC = -38496.53698883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92830840
PAW double counting = 34629.27700323 -33959.76485802
entropy T*S EENTRO = -0.08059566
eigenvalues EBANDS = -2597.21641541
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80256935 eV
energy without entropy = -445.72197369 energy(sigma->0) = -445.77570413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1459356E-02 (-0.1277899E-03)
number of electron 326.0000241 magnetization
augmentation part 9.2173942 magnetization
Broyden mixing:
rms(total) = 0.28328E-01 rms(broyden)= 0.28045E-01
rms(prec ) = 0.32346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3123
4.0632 2.6057 2.2655 2.2655 0.9910 0.9910 1.0440 1.0440 0.7794 0.7794
0.8407 0.2886 0.4454 0.6405 0.6405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23805.70910273
-Hartree energ DENC = -38496.37202427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94022215
PAW double counting = 34637.60342461 -33968.09409506
entropy T*S EENTRO = -0.07809173
eigenvalues EBANDS = -2597.39444135
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80402871 eV
energy without entropy = -445.72593698 energy(sigma->0) = -445.77799813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.7018422E-03 (-0.5301038E-04)
number of electron 326.0000241 magnetization
augmentation part 9.2260005 magnetization
Broyden mixing:
rms(total) = 0.26326E-02 rms(broyden)= 0.21942E-02
rms(prec ) = 0.25168E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3100
4.2783 2.8772 2.3667 1.9931 1.0298 1.0298 1.0794 1.0794 0.7908 0.7908
0.8470 0.8470 0.2886 0.4454 0.6080 0.6080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23805.70910273
-Hartree energ DENC = -38496.01738694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92531826
PAW double counting = 34632.91590672 -33963.40050395
entropy T*S EENTRO = -0.07963586
eigenvalues EBANDS = -2597.73940571
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80473055 eV
energy without entropy = -445.72509469 energy(sigma->0) = -445.77818526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3864818E-03 (-0.1299458E-04)
number of electron 326.0000241 magnetization
augmentation part 9.2261654 magnetization
Broyden mixing:
rms(total) = 0.15211E-02 rms(broyden)= 0.14906E-02
rms(prec ) = 0.16888E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3597
5.2299 2.9900 2.4961 1.7208 1.7208 0.9485 0.9485 0.9784 0.9784 0.9634
0.7660 0.7660 0.2886 0.4454 0.6469 0.6469 0.5802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23805.70910273
-Hartree energ DENC = -38496.04963230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93098199
PAW double counting = 34637.87424055 -33968.36038300
entropy T*S EENTRO = -0.07968428
eigenvalues EBANDS = -2597.71161694
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80511703 eV
energy without entropy = -445.72543275 energy(sigma->0) = -445.77855561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.2582063E-03 (-0.7730711E-05)
number of electron 326.0000241 magnetization
augmentation part 9.2255824 magnetization
Broyden mixing:
rms(total) = 0.28500E-02 rms(broyden)= 0.28412E-02
rms(prec ) = 0.31607E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3991
6.1472 3.1607 2.4348 1.9223 1.4261 1.0458 1.0458 1.0912 0.9251 0.9251
0.2886 0.8023 0.8023 0.7436 0.7436 0.4454 0.6172 0.6172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23805.70910273
-Hartree energ DENC = -38496.06566894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93529380
PAW double counting = 34641.27867737 -33971.76692400
entropy T*S EENTRO = -0.07979719
eigenvalues EBANDS = -2597.69793321
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80537524 eV
energy without entropy = -445.72557804 energy(sigma->0) = -445.77877617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.1490336E-03 (-0.3963042E-05)
number of electron 326.0000241 magnetization
augmentation part 9.2250462 magnetization
Broyden mixing:
rms(total) = 0.20133E-02 rms(broyden)= 0.19901E-02
rms(prec ) = 0.23400E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4224
6.7158 3.1251 2.2859 2.2859 1.6187 1.1225 1.1225 0.9984 0.9984 0.9033
0.9033 0.2886 0.7591 0.7591 0.7557 0.7557 0.4454 0.5909 0.5909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23805.70910273
-Hartree energ DENC = -38495.92114406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92917317
PAW double counting = 34639.67536634 -33970.16200581
entropy T*S EENTRO = -0.07959578
eigenvalues EBANDS = -2597.83829507
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80552427 eV
energy without entropy = -445.72592849 energy(sigma->0) = -445.77899235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.6767806E-04 (-0.2016332E-05)
number of electron 326.0000241 magnetization
augmentation part 9.2253681 magnetization
Broyden mixing:
rms(total) = 0.15322E-02 rms(broyden)= 0.15319E-02
rms(prec ) = 0.17615E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4300
6.9886 2.6822 2.6822 2.3924 1.8218 1.0273 1.0273 1.1104 0.9423 0.9423
1.0008 1.0008 0.2886 0.7691 0.7691 0.4454 0.7523 0.7523 0.6024 0.6024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23805.70910273
-Hartree energ DENC = -38495.89275307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92863051
PAW double counting = 34638.26601774 -33968.75283947
entropy T*S EENTRO = -0.07961758
eigenvalues EBANDS = -2597.86600703
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80559195 eV
energy without entropy = -445.72597437 energy(sigma->0) = -445.77905276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.5567214E-04 (-0.3823133E-06)
number of electron 326.0000241 magnetization
augmentation part 9.2253706 magnetization
Broyden mixing:
rms(total) = 0.15516E-02 rms(broyden)= 0.15516E-02
rms(prec ) = 0.17893E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4524
7.3584 3.0917 2.5384 2.5384 1.5146 1.0818 1.0818 1.1789 1.1789 0.9382
0.9382 1.0462 1.0462 0.2886 0.7663 0.7663 0.4454 0.7536 0.7536 0.5974
0.5974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23805.70910273
-Hartree energ DENC = -38495.87912615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92933915
PAW double counting = 34638.35615322 -33968.84280314
entropy T*S EENTRO = -0.07960779
eigenvalues EBANDS = -2597.88057986
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80564762 eV
energy without entropy = -445.72603984 energy(sigma->0) = -445.77911169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.3555239E-04 (-0.4947728E-06)
number of electron 326.0000241 magnetization
augmentation part 9.2258897 magnetization
Broyden mixing:
rms(total) = 0.51964E-03 rms(broyden)= 0.49447E-03
rms(prec ) = 0.56839E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4849
7.4659 2.9473 2.7341 2.5003 1.9034 1.9034 1.4065 1.0913 1.0913 0.9439
0.9439 0.9348 0.9348 0.2886 0.7625 0.7625 0.4454 0.8470 0.7830 0.7830
0.5972 0.5972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23805.70910273
-Hartree energ DENC = -38495.87318723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92955047
PAW double counting = 34638.94158863 -33969.42814616
entropy T*S EENTRO = -0.07970242
eigenvalues EBANDS = -2597.88676340
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80568318 eV
energy without entropy = -445.72598075 energy(sigma->0) = -445.77911570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.2144758E-04 (-0.2364631E-06)
number of electron 326.0000241 magnetization
augmentation part 9.2258756 magnetization
Broyden mixing:
rms(total) = 0.61235E-03 rms(broyden)= 0.61103E-03
rms(prec ) = 0.69331E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4890
7.6940 3.4148 2.9486 2.4455 1.8755 1.8755 1.1099 1.1099 1.0918 1.0918
0.9268 0.9268 0.9634 0.9634 0.2886 0.7628 0.7628 0.8175 0.8175 0.4454
0.7206 0.5974 0.5974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23805.70910273
-Hartree energ DENC = -38495.86457145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92988754
PAW double counting = 34638.95956594 -33969.44652690
entropy T*S EENTRO = -0.07971007
eigenvalues EBANDS = -2597.89532663
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80570462 eV
energy without entropy = -445.72599456 energy(sigma->0) = -445.77913460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1182996E-04 (-0.9462939E-07)
number of electron 326.0000241 magnetization
augmentation part 9.2257333 magnetization
Broyden mixing:
rms(total) = 0.20348E-03 rms(broyden)= 0.20173E-03
rms(prec ) = 0.22423E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4897
7.7063 3.6752 2.9984 2.4146 1.9160 1.7792 1.1810 1.1810 1.1317 1.1317
0.2886 0.9471 0.9471 0.9601 0.9601 0.9278 0.9278 0.7638 0.7638 0.4454
0.7557 0.7557 0.5968 0.5968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23805.70910273
-Hartree energ DENC = -38495.84997326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92962039
PAW double counting = 34638.95021875 -33969.43726663
entropy T*S EENTRO = -0.07968903
eigenvalues EBANDS = -2597.90960361
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80571645 eV
energy without entropy = -445.72602743 energy(sigma->0) = -445.77915344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4334208E-05 (-0.4395978E-07)
number of electron 326.0000241 magnetization
augmentation part 9.2257333 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23805.70910273
-Hartree energ DENC = -38495.84131307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92943982
PAW double counting = 34638.91323940 -33969.40020093
entropy T*S EENTRO = -0.07967623
eigenvalues EBANDS = -2597.91818673
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80572079 eV
energy without entropy = -445.72604456 energy(sigma->0) = -445.77916205
--------------------------------------------------------------------------------------------------------
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 -89.9206 2 -89.9305 3 -89.9146 4 -89.9043 5 -90.0848
6 -90.1033 7 -89.7886 8 -90.2603 9 -89.7922 10 -90.2511
11 -89.8660 12 -89.8806 13 -89.9165 14 -89.9029 15 -89.9881
16 -90.1291 17 -90.0996 18 -89.9103 19 -90.2502 20 -89.9498
21 -90.2636 22 -89.9133 23 -89.9476 24 -89.9195 25 -89.9024
26 -90.0377 27 -90.1219 28 -89.7687 29 -90.2644 30 -89.7959
31 -90.2535 32 -89.8906 33 -89.9192 34 -89.8926 35 -89.9677
36 -90.0895 37 -90.2087 38 -89.9137 39 -90.2449 40 -89.9478
41 -90.2597 42 -90.1090 43 -76.1359 44 -76.8159 45 -77.0369
46 -77.0346 47 -76.7692 48 -76.3551 49 -77.0337 50 -77.0405
51 -76.4560 52 -76.8248 53 -77.0265 54 -77.0348 55 -76.8136
56 -76.5201 57 -77.0379 58 -77.0302 59 -39.9874 60 -40.3397
61 -40.3663 62 -39.9296 63 -39.7294 64 -40.3689 65 -40.3429
66 -40.0023 67 -39.9694 68 -40.3512 69 -40.3662 70 -39.9270
71 -40.3656 72 -40.3356 73 -37.4645 74 -68.1052 75 -80.3192
76 -79.4280 77 -80.3130 78 -79.6310 79 -77.7954 80 -79.2500
E-fermi : -0.9425 XC(G=0): -5.5344 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7427 2.00000
2 -24.2402 2.00000
3 -24.0302 2.00000
4 -23.3235 2.00000
5 -22.9146 2.00000
6 -22.0012 2.00000
7 -21.7729 2.00000
8 -21.7294 2.00000
9 -21.6489 2.00000
10 -21.2434 2.00000
11 -21.2415 2.00000
12 -21.2405 2.00000
13 -21.2363 2.00000
14 -21.0655 2.00000
15 -21.0253 2.00000
16 -20.8041 2.00000
17 -20.7439 2.00000
18 -20.7094 2.00000
19 -20.5575 2.00000
20 -20.5168 2.00000
21 -20.4527 2.00000
22 -20.1283 2.00000
23 -14.9227 2.00000
24 -12.4226 2.00000
25 -11.7306 2.00000
26 -11.4182 2.00000
27 -11.3504 2.00000
28 -10.9898 2.00000
29 -10.9329 2.00000
30 -10.7964 2.00000
31 -10.6216 2.00000
32 -10.4654 2.00000
33 -10.4631 2.00000
34 -10.3504 2.00000
35 -10.3401 2.00000
36 -10.2146 2.00000
37 -10.1644 2.00000
38 -10.1168 2.00000
39 -10.1027 2.00000
40 -10.0663 2.00000
41 -9.7181 2.00000
42 -9.7056 2.00000
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44 -9.6288 2.00000
45 -9.5439 2.00000
46 -9.3510 2.00000
47 -9.2702 2.00000
48 -9.2227 2.00000
49 -9.1058 2.00000
50 -8.8872 2.00000
51 -8.8788 2.00000
52 -8.7307 2.00000
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55 -8.3337 2.00000
56 -8.1384 2.00000
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60 -7.7648 2.00000
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62 -7.6405 2.00000
63 -7.4988 2.00000
64 -7.3057 2.00000
65 -7.1721 2.00000
66 -7.0515 2.00000
67 -7.0141 2.00000
68 -6.9733 2.00000
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70 -6.8983 2.00000
71 -6.8083 2.00000
72 -6.6876 2.00000
73 -6.6345 2.00000
74 -6.5371 2.00000
75 -6.3832 2.00000
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78 -6.2678 2.00000
79 -6.1504 2.00000
80 -5.9109 2.00000
81 -5.8978 2.00000
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84 -5.7626 2.00000
85 -5.6360 2.00000
86 -5.5785 2.00000
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88 -5.4886 2.00000
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91 -5.1674 2.00000
92 -5.1055 2.00000
93 -5.0853 2.00000
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95 -5.0556 2.00000
96 -5.0110 2.00000
97 -4.9154 2.00000
98 -4.8398 2.00000
99 -4.8229 2.00000
100 -4.7772 2.00000
101 -4.7680 2.00000
102 -4.7308 2.00000
103 -4.7020 2.00000
104 -4.6759 2.00000
105 -4.6512 2.00000
106 -4.6309 2.00000
107 -4.5978 2.00000
108 -4.5202 2.00000
109 -4.4873 2.00000
110 -4.4725 2.00000
111 -4.4442 2.00000
112 -4.3251 2.00000
113 -4.2884 2.00000
114 -4.2356 2.00000
115 -4.1780 2.00000
116 -4.1689 2.00000
117 -4.1387 2.00000
118 -4.1176 2.00000
119 -4.0659 2.00000
120 -4.0454 2.00000
121 -3.9767 2.00000
122 -3.8555 2.00000
123 -3.8178 2.00000
124 -3.7831 2.00000
125 -3.7290 2.00000
126 -3.6598 2.00000
127 -3.6226 2.00000
128 -3.6066 2.00000
129 -3.5673 2.00000
130 -3.5497 2.00000
131 -3.5157 2.00000
132 -3.4701 2.00000
133 -3.3913 2.00000
134 -3.3146 2.00000
135 -3.2405 2.00000
136 -3.2120 2.00000
137 -2.9674 2.00000
138 -2.6751 2.00000
139 -2.6638 2.00000
140 -2.6033 2.00000
141 -2.4977 2.00000
142 -2.4045 2.00000
143 -2.3936 2.00000
144 -2.3786 2.00000
145 -2.3556 2.00000
146 -2.2991 2.00000
147 -2.2950 2.00000
148 -2.2795 2.00000
149 -2.2478 2.00000
150 -2.1540 2.00000
151 -2.0707 2.00000
152 -2.0276 2.00000
153 -2.0131 2.00000
154 -2.0033 2.00000
155 -1.9801 2.00000
156 -1.8982 2.00000
157 -1.8365 2.00000
158 -1.7404 2.00000
159 -1.6601 2.00000
160 -1.5040 2.00053
161 -1.0999 1.97323
162 -0.9901 1.38985
163 -0.9504 1.06652
164 -0.6570 -0.06143
165 0.2476 -0.00000
166 0.5712 -0.00000
167 0.5784 -0.00000
168 0.6383 -0.00000
169 0.6442 -0.00000
170 0.6453 -0.00000
171 0.8329 -0.00000
172 0.8592 -0.00000
173 0.9101 -0.00000
174 0.9173 -0.00000
175 0.9922 -0.00000
176 1.1227 -0.00000
177 1.1580 -0.00000
178 1.3025 -0.00000
179 1.5422 -0.00000
180 1.5543 -0.00000
181 1.6473 -0.00000
182 1.6626 -0.00000
183 2.0034 -0.00000
184 2.0144 -0.00000
185 2.0707 -0.00000
186 2.1541 -0.00000
187 2.2139 -0.00000
188 2.2418 -0.00000
189 2.3412 -0.00000
190 2.3729 -0.00000
191 2.4008 -0.00000
192 2.4219 -0.00000
193 2.4717 -0.00000
194 2.5170 -0.00000
195 2.5501 -0.00000
196 2.7420 -0.00000
197 2.7481 -0.00000
198 2.7849 -0.00000
199 2.9290 -0.00000
200 3.0338 -0.00000
201 3.0978 -0.00000
202 3.1179 -0.00000
203 3.1269 -0.00000
204 3.1548 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7420 2.00000
2 -24.2394 2.00000
3 -24.0299 2.00000
4 -23.3243 2.00000
5 -22.9127 2.00000
6 -22.0002 2.00000
7 -21.6166 2.00000
8 -21.6139 2.00000
9 -21.5828 2.00000
10 -21.5809 2.00000
11 -21.4855 2.00000
12 -21.4567 2.00000
13 -20.9243 2.00000
14 -20.9225 2.00000
15 -20.8855 2.00000
16 -20.8822 2.00000
17 -20.7096 2.00000
18 -20.6393 2.00000
19 -20.6368 2.00000
20 -20.5357 2.00000
21 -20.5089 2.00000
22 -20.1286 2.00000
23 -14.9218 2.00000
24 -11.8924 2.00000
25 -11.8890 2.00000
26 -11.2510 2.00000
27 -11.2407 2.00000
28 -11.0072 2.00000
29 -11.0024 2.00000
30 -10.8874 2.00000
31 -10.8806 2.00000
32 -10.7158 2.00000
33 -10.6863 2.00000
34 -10.5689 2.00000
35 -10.5446 2.00000
36 -10.3586 2.00000
37 -10.3530 2.00000
38 -10.3283 2.00000
39 -10.3107 2.00000
40 -9.7625 2.00000
41 -9.7367 2.00000
42 -9.6308 2.00000
43 -9.6151 2.00000
44 -9.5814 2.00000
45 -9.4597 2.00000
46 -9.4540 2.00000
47 -9.4278 2.00000
48 -9.3413 2.00000
49 -9.2919 2.00000
50 -8.7295 2.00000
51 -8.6988 2.00000
52 -8.5689 2.00000
53 -8.5231 2.00000
54 -8.5058 2.00000
55 -8.4238 2.00000
56 -8.2585 2.00000
57 -8.0917 2.00000
58 -7.7148 2.00000
59 -7.6369 2.00000
60 -7.6019 2.00000
61 -7.5869 2.00000
62 -7.5039 2.00000
63 -7.3976 2.00000
64 -7.2816 2.00000
65 -7.0445 2.00000
66 -6.9329 2.00000
67 -6.8245 2.00000
68 -6.7372 2.00000
69 -6.7166 2.00000
70 -6.6434 2.00000
71 -6.5032 2.00000
72 -6.4040 2.00000
73 -6.3040 2.00000
74 -6.2076 2.00000
75 -6.1043 2.00000
76 -6.0369 2.00000
77 -6.0103 2.00000
78 -5.9866 2.00000
79 -5.8665 2.00000
80 -5.8517 2.00000
81 -5.8250 2.00000
82 -5.7178 2.00000
83 -5.6386 2.00000
84 -5.5247 2.00000
85 -5.5209 2.00000
86 -5.4517 2.00000
87 -5.4331 2.00000
88 -5.4172 2.00000
89 -5.3803 2.00000
90 -5.2953 2.00000
91 -5.2769 2.00000
92 -5.2576 2.00000
93 -5.2003 2.00000
94 -5.1370 2.00000
95 -5.1027 2.00000
96 -5.0520 2.00000
97 -5.0283 2.00000
98 -4.9889 2.00000
99 -4.9762 2.00000
100 -4.9343 2.00000
101 -4.9029 2.00000
102 -4.8272 2.00000
103 -4.7604 2.00000
104 -4.7250 2.00000
105 -4.6476 2.00000
106 -4.6069 2.00000
107 -4.5811 2.00000
108 -4.5585 2.00000
109 -4.5392 2.00000
110 -4.4924 2.00000
111 -4.4705 2.00000
112 -4.3957 2.00000
113 -4.3588 2.00000
114 -4.3137 2.00000
115 -4.2678 2.00000
116 -4.2355 2.00000
117 -4.2104 2.00000
118 -4.1703 2.00000
119 -4.1089 2.00000
120 -4.0403 2.00000
121 -4.0255 2.00000
122 -3.9724 2.00000
123 -3.9389 2.00000
124 -3.9197 2.00000
125 -3.8503 2.00000
126 -3.8411 2.00000
127 -3.7591 2.00000
128 -3.7137 2.00000
129 -3.6793 2.00000
130 -3.6037 2.00000
131 -3.4634 2.00000
132 -3.4075 2.00000
133 -3.3841 2.00000
134 -3.3557 2.00000
135 -3.3050 2.00000
136 -3.2881 2.00000
137 -3.2504 2.00000
138 -3.1566 2.00000
139 -3.1179 2.00000
140 -3.1040 2.00000
141 -3.0580 2.00000
142 -2.9920 2.00000
143 -2.9354 2.00000
144 -2.9245 2.00000
145 -2.6235 2.00000
146 -2.5754 2.00000
147 -2.3964 2.00000
148 -2.3943 2.00000
149 -2.2792 2.00000
150 -2.2744 2.00000
151 -2.2076 2.00000
152 -2.2020 2.00000
153 -2.1021 2.00000
154 -2.0916 2.00000
155 -2.0100 2.00000
156 -1.9813 2.00000
157 -1.9738 2.00000
158 -1.9303 2.00000
159 -1.9069 2.00000
160 -1.8573 2.00000
161 -1.8001 2.00000
162 -1.7166 2.00000
163 -1.6813 2.00000
164 -0.9547 1.10241
165 0.3242 -0.00000
166 0.3373 -0.00000
167 0.7872 -0.00000
168 0.7894 -0.00000
169 1.4458 -0.00000
170 1.5012 -0.00000
171 1.5638 -0.00000
172 1.5770 -0.00000
173 1.5888 -0.00000
174 1.6085 -0.00000
175 1.7204 -0.00000
176 1.7383 -0.00000
177 1.9133 -0.00000
178 1.9389 -0.00000
179 2.1333 -0.00000
180 2.1638 -0.00000
181 2.1825 -0.00000
182 2.1954 -0.00000
183 2.3010 -0.00000
184 2.3096 -0.00000
185 2.3142 -0.00000
186 2.3380 -0.00000
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190 2.5481 -0.00000
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192 2.5989 -0.00000
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200 3.4433 -0.00000
201 3.4815 -0.00000
202 3.4875 -0.00000
203 3.5701 -0.00000
204 3.6144 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.7423 2.00000
2 -24.2397 2.00000
3 -24.0297 2.00000
4 -23.3233 2.00000
5 -22.9140 2.00000
6 -22.0007 2.00000
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11 -21.2421 2.00000
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128 -3.4973 2.00000
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130 -3.4783 2.00000
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136 -3.0353 2.00000
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138 -2.9793 2.00000
139 -2.8826 2.00000
140 -2.8068 2.00000
141 -2.7469 2.00000
142 -2.7381 2.00000
143 -2.6831 2.00000
144 -2.6301 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29957.41130-35755.13505 29603.36706 116.59818 12.16087 68.24011
Hartree 34360.48361-29381.82844 33517.18167 45.24189 36.07845 52.11651
E(xc) -1328.07724 -1329.71190 -1327.45474 0.31609 -0.19408 -0.08308
Local -68575.81819 60870.90978-67343.45328 -159.11503 -58.21617 -123.75201
n-local 889.94232 907.68895 908.25002 -0.60105 0.17521 3.52929
augment -22.50524 -20.64755 -23.99963 -0.52514 0.57399 0.61492
Kinetic 4566.48966 4544.56567 4504.16671 -3.33492 9.34168 -1.68830
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.5171235 -19.6018785 -17.3855379 -1.4199946 -0.0800569 -1.0225583
in kB -5.7262229 -14.9318719 -13.2435586 -1.0816911 -0.0609839 -0.7789411
external PRESSURE = -11.3005511 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.413E+02 0.110E+03 -.310E+02 0.465E+02 -.111E+03 0.357E+02 -.528E+01 0.806E+00 -.468E+01 0.352E-05 -.291E-05 -.858E-05
-.416E+02 0.111E+03 0.312E+02 0.469E+02 -.112E+03 -.359E+02 -.530E+01 0.872E+00 0.470E+01 0.112E-04 -.128E-03 -.198E-04
0.414E+02 -.866E+02 -.275E+02 -.465E+02 0.878E+02 0.318E+02 0.509E+01 -.118E+01 -.431E+01 0.279E-04 0.177E-03 -.309E-04
0.277E+02 -.101E+03 0.245E+02 -.295E+02 0.105E+03 -.306E+02 0.199E+01 -.426E+01 0.609E+01 0.149E-03 0.363E-03 -.917E-04
-.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.878E+00 -.470E+01 0.984E-05 -.125E-03 0.212E-04
-.413E+02 0.110E+03 0.302E+02 0.465E+02 -.111E+03 -.348E+02 -.528E+01 0.899E+00 0.464E+01 0.415E-05 -.533E-05 0.103E-04
-.236E+02 -.127E+03 0.301E+02 0.278E+02 0.134E+03 -.310E+02 -.428E+01 -.651E+01 0.984E+00 -.109E-04 0.291E-03 0.124E-03
0.381E+02 -.835E+02 0.294E+02 -.433E+02 0.845E+02 -.337E+02 0.520E+01 -.975E+00 0.430E+01 -.738E-05 0.190E-03 -.363E-05
-.414E+02 0.111E+03 -.309E+02 0.467E+02 -.112E+03 0.355E+02 -.529E+01 0.886E+00 -.467E+01 0.330E-05 -.893E-05 -.917E-05
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.529E+01 0.873E+00 0.470E+01 0.648E-05 -.128E-03 -.197E-04
0.333E+02 -.863E+02 -.313E+02 -.382E+02 0.874E+02 0.357E+02 0.493E+01 -.108E+01 -.435E+01 -.811E-05 0.164E-03 -.272E-04
-.416E+02 0.111E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.859E+00 -.470E+01 0.123E-04 -.131E-03 0.230E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.351E+02 -.527E+01 0.853E+00 0.465E+01 0.691E-06 -.575E-05 0.645E-05
0.819E+01 -.537E+02 -.957E+01 -.845E+01 0.475E+02 0.965E+01 0.248E+00 0.667E+01 -.129E+00 0.286E-04 -.673E-03 -.531E-04
0.505E+02 -.581E+03 -.858E+02 -.573E+02 0.594E+03 0.867E+02 0.676E+01 -.128E+02 -.946E+00 0.105E-03 0.304E-03 0.108E-03
-.218E+03 -.811E+03 -.519E+02 0.262E+03 0.826E+03 0.415E+02 -.436E+02 -.154E+02 0.104E+02 -.152E-02 0.129E-02 -.128E-02
0.118E+03 -.837E+03 0.345E+03 -.134E+03 0.851E+03 -.383E+03 0.157E+02 -.145E+02 0.387E+02 0.974E-03 0.756E-03 0.213E-02
0.337E+02 -.801E+03 -.321E+03 -.424E+02 0.814E+03 0.366E+03 0.873E+01 -.137E+02 -.445E+02 -.922E-03 0.102E-02 -.257E-02
0.201E+03 -.733E+03 -.248E+02 -.226E+03 0.740E+03 0.331E+02 0.254E+02 -.716E+01 -.830E+01 0.185E-02 0.195E-02 0.140E-02
0.119E+02 -.812E+03 -.248E+02 -.104E+02 0.858E+03 0.240E+02 -.150E+01 -.463E+02 0.902E+00 0.412E-04 -.253E-02 -.105E-03
-.244E+03 -.757E+03 0.236E+03 0.276E+03 0.766E+03 -.248E+03 -.321E+02 -.888E+01 0.120E+02 -.112E-02 0.153E-02 0.376E-02
-----------------------------------------------------------------------------------------------
-.597E+02 0.669E+02 0.340E+02 0.171E-12 -.341E-12 0.284E-12 0.598E+02 -.669E+02 -.339E+02 -.641E-03 0.228E-01 0.349E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50939 7.79193 0.68177 -0.000632 0.010218 0.003670
6.51215 9.75572 4.81831 0.000541 0.002173 0.003216
0.76242 7.78654 2.09109 -0.006514 0.010649 0.004084
0.76496 9.71247 3.45075 -0.015146 -0.003760 0.003858
6.59005 13.72187 4.75622 -0.012559 -0.048073 -0.041164
0.81042 13.63476 3.31947 0.061277 -0.004456 0.005953
6.52234 11.61596 0.71204 -0.001791 0.000503 -0.021105
6.47972 5.81784 4.79273 0.000381 -0.002415 -0.004394
0.77145 11.62002 2.10555 0.008642 -0.017424 -0.023265
0.73159 5.79906 3.40099 -0.002157 0.008653 0.000030
2.70884 16.76912 5.59753 0.043543 -0.029584 0.010321
6.51139 7.79980 6.12308 -0.001094 0.004049 -0.000268
6.51603 9.72993 10.17108 0.000883 -0.003222 -0.007696
0.76535 7.83168 7.52226 -0.004037 -0.003357 -0.007700
0.76938 9.82165 8.80025 0.002555 -0.010086 0.013331
6.51903 13.61234 10.30627 0.019315 0.018942 -0.018001
0.78476 13.75343 8.92234 -0.002816 -0.153508 0.018854
6.52023 11.75422 6.08662 -0.000899 -0.007496 0.004259
6.48034 5.79943 10.21576 0.001190 0.008763 0.000169
0.77011 11.82167 7.49883 -0.007956 0.007807 0.020209
0.73469 5.82994 8.83003 -0.001556 0.001331 0.005986
2.67599 7.78936 0.68076 0.005936 0.005914 0.005968
2.67858 9.77872 4.82015 0.011489 -0.008842 -0.019900
4.59108 7.79597 2.09112 0.009677 0.008702 -0.002721
4.59548 9.72238 3.45315 0.023132 -0.009391 -0.007313
2.73884 13.73746 4.71408 0.017043 -0.115503 -0.039204
4.67455 13.66290 3.33694 -0.048209 0.022008 0.040739
2.69837 11.60671 0.73681 0.016455 -0.013508 0.005005
2.64702 5.82190 4.79100 0.003175 -0.002665 -0.007420
4.62308 11.63694 2.11532 0.005752 0.012423 0.018953
4.56342 5.80703 3.40172 0.003151 0.007938 -0.002470
2.67549 7.81181 6.11437 0.003562 -0.019290 0.014734
2.68183 9.73042 10.17988 0.009020 0.004178 -0.009593
4.59023 7.81181 7.51611 0.008363 0.005940 0.003880
4.59596 9.78950 8.80413 0.009202 -0.002539 0.013055
2.69532 13.58999 10.33402 0.001465 0.005042 0.015133
4.59006 13.69711 8.90465 -0.003123 0.021123 -0.010162
2.68474 11.78196 6.08516 0.011362 0.027765 -0.011379
2.64963 5.79811 10.21698 0.001970 -0.005075 -0.003678
4.59931 11.77310 7.49626 0.012107 0.022163 0.018661
4.56375 5.81712 8.82796 0.003918 0.000164 0.001856
4.50860 16.76256 8.10474 -0.061465 -0.013018 0.005376
2.77417 15.07399 5.61493 -0.001766 0.044372 -0.010797
0.85720 14.93309 2.26506 -0.021169 0.008234 -0.007389
2.56437 4.51973 5.86000 -0.000799 0.006961 0.012226
0.64650 4.48968 2.34067 0.007507 0.002757 -0.001437
2.79118 14.91243 0.51464 -0.000423 0.009110 0.031745
0.96623 15.27716 8.42085 -0.057071 0.180391 -0.152422
2.56302 4.49356 0.44525 0.003414 -0.005136 0.002915
0.64861 4.54643 7.73894 0.003614 0.005695 -0.004747
6.66756 14.97630 5.80653 0.091792 0.113472 0.043319
4.72274 14.96403 2.28505 -0.002054 0.002115 -0.012243
6.39408 4.51601 5.86221 0.004930 -0.000907 0.003764
4.48027 4.49920 2.33915 0.004771 0.003696 -0.000838
6.59701 14.93781 0.48657 -0.004393 0.013674 0.012241
4.55512 15.10445 8.08720 -0.008099 0.049730 -0.018599
6.39545 4.49354 0.44291 0.008309 0.003562 -0.001448
4.48000 4.52849 7.74300 0.006729 0.002073 -0.003439
0.08641 15.03590 1.61864 -0.005325 0.014656 -0.017661
7.15398 4.43416 6.51508 -0.001677 -0.002979 -0.003200
1.40481 4.39918 1.68841 -0.001773 -0.000673 0.004657
2.01753 15.04964 1.15225 -0.006103 0.007164 0.007122
0.69734 15.79803 7.62246 0.214823 -0.030620 -0.000374
7.15390 4.40216 1.09487 -0.003815 -0.002699 -0.005080
1.41113 4.45092 7.09072 -0.001162 0.006143 0.002700
7.21876 15.78253 5.65354 -0.064297 -0.037414 0.037969
3.93928 15.06981 1.65374 0.017843 -0.000095 -0.011980
3.32456 4.42691 6.51048 0.000546 0.009852 -0.002256
5.23887 4.40856 1.68715 -0.004487 -0.003019 0.004733
5.83335 15.06148 1.14299 0.014123 0.002547 0.002045
3.32192 4.40487 1.09709 -0.003290 -0.003816 -0.003773
5.24109 4.43966 7.09201 -0.001568 -0.003400 0.004162
3.30921 19.08752 7.16009 -0.009609 0.455479 -0.041609
3.33985 17.42987 7.08092 -0.087329 0.149170 0.019989
5.99776 17.22978 7.76634 -0.049570 0.027528 0.012743
2.10867 17.25844 4.16917 -0.028898 0.072313 0.054926
4.23016 17.17607 9.62375 -0.000576 -0.003865 0.007638
1.07453 16.77618 6.22088 0.061834 -0.075037 0.058404
3.34144 20.07501 7.14402 -0.029252 -0.427217 0.049577
4.29612 17.08172 5.03893 -0.170883 -0.337053 -0.073451
-----------------------------------------------------------------------------------
total drift: 0.034744 0.012024 0.096451
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.8057207871 eV
energy without entropy= -445.7260445612 energy(sigma->0) = -445.77916205
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.923 0.056 1.704
2 0.723 0.929 0.061 1.713
3 0.725 0.925 0.057 1.706
4 0.723 0.934 0.062 1.720
5 0.706 0.919 0.171 1.797
6 0.714 0.917 0.154 1.784
7 0.727 0.939 0.059 1.725
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.059 1.725
10 0.706 0.916 0.149 1.771
11 0.593 0.885 0.455 1.933
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.726 0.922 0.057 1.704
15 0.724 0.919 0.060 1.702
16 0.716 0.912 0.153 1.782
17 0.707 0.914 0.183 1.805
18 0.726 0.919 0.055 1.701
19 0.706 0.916 0.149 1.771
20 0.727 0.911 0.054 1.692
21 0.706 0.914 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.711
24 0.725 0.923 0.057 1.704
25 0.723 0.933 0.062 1.719
26 0.705 0.921 0.186 1.812
27 0.715 0.909 0.152 1.777
28 0.727 0.942 0.060 1.728
29 0.707 0.914 0.148 1.769
30 0.727 0.936 0.059 1.721
31 0.706 0.915 0.148 1.770
32 0.725 0.925 0.057 1.707
33 0.723 0.931 0.062 1.716
34 0.725 0.924 0.057 1.706
35 0.723 0.923 0.060 1.706
36 0.716 0.917 0.154 1.787
37 0.706 0.911 0.176 1.792
38 0.727 0.917 0.055 1.699
39 0.706 0.917 0.149 1.773
40 0.726 0.916 0.055 1.697
41 0.706 0.914 0.149 1.769
42 0.629 0.950 0.480 2.059
43 1.241 2.960 0.005 4.206
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 1.247 2.938 0.009 4.194
48 1.241 2.956 0.008 4.205
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.943 0.010 4.197
52 1.247 2.938 0.009 4.194
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.937 0.009 4.193
56 1.237 2.968 0.005 4.210
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 0.136 0.006 0.000 0.142
63 0.138 0.006 0.000 0.144
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.141 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 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.129 0.007 0.000 0.136
74 1.014 2.057 0.006 3.077
75 1.474 3.748 0.006 5.228
76 1.473 3.750 0.005 5.229
77 1.474 3.749 0.006 5.229
78 1.470 3.742 0.003 5.215
79 1.471 3.738 0.006 5.215
80 1.479 3.714 0.004 5.196
--------------------------------------------------
tot 61.80 110.33 5.04 177.17
total amount of memory used by VASP MPI-rank0 810218. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9203. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 792.145
User time (sec): 790.117
System time (sec): 2.028
Elapsed time (sec): 792.234
Maximum memory used (kb): 1586884.
Average memory used (kb): N/A
Minor page faults: 171878
Major page faults: 0
Voluntary context switches: 8539