iterations/neb0_image04_iter36_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 16:17:48
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.855 0.541 0.437- 51 1.65 6 2.37 27 2.37 18 2.38
6 0.104 0.537 0.307- 44 1.68 9 2.36 5 2.37 26 2.37
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.335 0.659 0.525- 76 1.58 78 1.62 43 1.64 74 1.66
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.68 17 2.36 7 2.36 37 2.38
17 0.100 0.542 0.823- 48 1.66 36 2.36 16 2.36 20 2.39
18 0.850 0.464 0.562- 2 2.37 5 2.38 20 2.38 40 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.39 17 2.39
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 25 2.36 32 2.36 4 2.36 38 2.38
24 0.598 0.307 0.193- 25 2.35 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.35 24 2.35 23 2.36
26 0.355 0.541 0.435- 43 1.63 27 2.36 6 2.37 38 2.38
27 0.606 0.538 0.309- 52 1.68 26 2.36 30 2.37 5 2.37
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.195- 25 2.34 7 2.36 27 2.37 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 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 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.348 0.537 0.951- 47 1.68 28 2.35 17 2.36 37 2.36
37 0.596 0.541 0.822- 56 1.63 36 2.36 16 2.38 40 2.39
38 0.349 0.464 0.563- 23 2.38 40 2.38 26 2.38 20 2.39
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.37 39 2.37 34 2.39
42 0.601 0.660 0.740- 77 1.60 75 1.60 56 1.64 74 1.67
43 0.357 0.594 0.519- 26 1.63 11 1.64
44 0.112 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.047- 62 1.01 36 1.68
48 0.130 0.599 0.753- 63 0.98 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.853 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.045- 70 1.01 16 1.68
56 0.594 0.595 0.744- 37 1.63 42 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.033 0.623 0.732- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.943 0.622 0.521- 51 0.98
67 0.513 0.594 0.152- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.438 0.745 0.653- 79 1.00
74 0.465 0.684 0.633- 11 1.66 42 1.67
75 0.803 0.675 0.721- 42 1.60
76 0.362 0.678 0.388- 11 1.58
77 0.556 0.680 0.876- 42 1.60
78 0.129 0.669 0.553- 11 1.62
79 0.418 0.783 0.676- 73 1.00
80 0.594 0.747 0.508-
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)
0.848314890 0.307119370 0.062959730
0.848722670 0.385120100 0.444565680
0.098273180 0.307001590 0.192984100
0.098471210 0.383135540 0.317907680
0.855487550 0.541274860 0.436817270
0.103980240 0.537482290 0.307471840
0.849031520 0.458374030 0.065220970
0.844943920 0.229299870 0.442201550
0.099460940 0.458345490 0.192914850
0.094823810 0.228550860 0.313908210
0.334624210 0.658637660 0.525376140
0.848716950 0.307666260 0.564518460
0.849062850 0.383579380 0.938962240
0.098660350 0.308090630 0.693815590
0.099422360 0.386231070 0.812606930
0.849216530 0.537371610 0.948930040
0.099820880 0.541571620 0.823091280
0.850023810 0.464019750 0.561949300
0.844975700 0.228502180 0.942737980
0.099068070 0.465313530 0.693380450
0.095027300 0.229359770 0.814841940
0.348337010 0.307087100 0.063002020
0.348944430 0.385045500 0.444176190
0.598360880 0.307101090 0.192920510
0.599167000 0.383123870 0.317959980
0.354623420 0.540724330 0.435181930
0.605542260 0.538436680 0.308620490
0.350416760 0.458286660 0.066406390
0.344937460 0.229066620 0.442046980
0.600506640 0.458813590 0.194540240
0.594965930 0.228673000 0.313868330
0.348416830 0.307492220 0.564346860
0.349502400 0.383691910 0.939487500
0.598509980 0.307872590 0.693505180
0.599211140 0.385849530 0.812314790
0.348081050 0.536765640 0.950963770
0.596360560 0.540525940 0.822235290
0.349461330 0.464004260 0.562528330
0.344963500 0.228470610 0.942823070
0.600001310 0.464392390 0.692640220
0.594937860 0.229236770 0.814798180
0.601458300 0.660367420 0.739918760
0.357287180 0.594171870 0.518755300
0.111655420 0.589522590 0.211527710
0.333906210 0.177854820 0.541201900
0.083619250 0.176923690 0.215921320
0.362445670 0.588641720 0.046626850
0.129550910 0.599276450 0.753399420
0.333723830 0.176965790 0.041123290
0.083922290 0.178597380 0.714468870
0.852918920 0.594074330 0.525914770
0.614197140 0.589757200 0.211095220
0.833763440 0.178141380 0.541488780
0.583926980 0.177059810 0.215848860
0.861787820 0.589372580 0.044666280
0.594464650 0.595474790 0.743687790
0.833878710 0.177010040 0.041063000
0.583796560 0.178379090 0.714678480
0.011996200 0.593552930 0.151228160
0.933056170 0.174732330 0.601580310
0.182679720 0.173313110 0.155867720
0.262415810 0.593664480 0.106031850
0.033100780 0.622942520 0.732137670
0.932860670 0.173414740 0.101209230
0.183388360 0.174982880 0.654589680
0.942788540 0.621725110 0.521182070
0.513323850 0.593882640 0.151700220
0.433095590 0.174411300 0.601342070
0.682900000 0.173447660 0.155714350
0.762190940 0.594019190 0.104984480
0.432777720 0.173389780 0.101196900
0.683190990 0.174891310 0.654686080
0.437830460 0.744651520 0.653254380
0.464542500 0.683892530 0.633220440
0.803060480 0.674730390 0.721004250
0.361695640 0.678361330 0.387988660
0.556280940 0.680208770 0.875907470
0.129471100 0.668544610 0.553088490
0.417705910 0.782601300 0.675709660
0.594010340 0.746775220 0.507712080
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)
0.84831489 0.30711937 0.06295973
0.84872267 0.38512010 0.44456568
0.09827318 0.30700159 0.19298410
0.09847121 0.38313554 0.31790768
0.85548755 0.54127486 0.43681727
0.10398024 0.53748229 0.30747184
0.84903152 0.45837403 0.06522097
0.84494392 0.22929987 0.44220155
0.09946094 0.45834549 0.19291485
0.09482381 0.22855086 0.31390821
0.33462421 0.65863766 0.52537614
0.84871695 0.30766626 0.56451846
0.84906285 0.38357938 0.93896224
0.09866035 0.30809063 0.69381559
0.09942236 0.38623107 0.81260693
0.84921653 0.53737161 0.94893004
0.09982088 0.54157162 0.82309128
0.85002381 0.46401975 0.56194930
0.84497570 0.22850218 0.94273798
0.09906807 0.46531353 0.69338045
0.09502730 0.22935977 0.81484194
0.34833701 0.30708710 0.06300202
0.34894443 0.38504550 0.44417619
0.59836088 0.30710109 0.19292051
0.59916700 0.38312387 0.31795998
0.35462342 0.54072433 0.43518193
0.60554226 0.53843668 0.30862049
0.35041676 0.45828666 0.06640639
0.34493746 0.22906662 0.44204698
0.60050664 0.45881359 0.19454024
0.59496593 0.22867300 0.31386833
0.34841683 0.30749222 0.56434686
0.34950240 0.38369191 0.93948750
0.59850998 0.30787259 0.69350518
0.59921114 0.38584953 0.81231479
0.34808105 0.53676564 0.95096377
0.59636056 0.54052594 0.82223529
0.34946133 0.46400426 0.56252833
0.34496350 0.22847061 0.94282307
0.60000131 0.46439239 0.69264022
0.59493786 0.22923677 0.81479818
0.60145830 0.66036742 0.73991876
0.35728718 0.59417187 0.51875530
0.11165542 0.58952259 0.21152771
0.33390621 0.17785482 0.54120190
0.08361925 0.17692369 0.21592132
0.36244567 0.58864172 0.04662685
0.12955091 0.59927645 0.75339942
0.33372383 0.17696579 0.04112329
0.08392229 0.17859738 0.71446887
0.85291892 0.59407433 0.52591477
0.61419714 0.58975720 0.21109522
0.83376344 0.17814138 0.54148878
0.58392698 0.17705981 0.21584886
0.86178782 0.58937258 0.04466628
0.59446465 0.59547479 0.74368779
0.83387871 0.17701004 0.04106300
0.58379656 0.17837909 0.71467848
0.01199620 0.59355293 0.15122816
0.93305617 0.17473233 0.60158031
0.18267972 0.17331311 0.15586772
0.26241581 0.59366448 0.10603185
0.03310078 0.62294252 0.73213767
0.93286067 0.17341474 0.10120923
0.18338836 0.17498288 0.65458968
0.94278854 0.62172511 0.52118207
0.51332385 0.59388264 0.15170022
0.43309559 0.17441130 0.60134207
0.68290000 0.17344766 0.15571435
0.76219094 0.59401919 0.10498448
0.43277772 0.17338978 0.10119690
0.68319099 0.17489131 0.65468608
0.43783046 0.74465152 0.65325438
0.46454250 0.68389253 0.63322044
0.80306048 0.67473039 0.72100425
0.36169564 0.67836133 0.38798866
0.55628094 0.68020877 0.87590747
0.12947110 0.66854461 0.55308849
0.41770591 0.78260130 0.67570966
0.59401034 0.74677522 0.50771208
position of ions in cartesian coordinates (Angst):
6.50072183 7.77816659 0.68231096
6.50384669 9.75362868 4.81787386
0.75307721 7.77518367 2.09141887
0.75459473 9.70336731 3.44524818
6.55568664 13.70843536 4.73390233
0.79681098 13.61238397 3.33215227
6.50621344 11.60887236 0.70681661
6.47488975 5.80729437 4.79225317
0.76217913 11.60814955 2.09066839
0.72664434 5.78832479 3.40190489
2.56425878 16.68078910 5.69363783
6.50380286 7.79201723 6.11783333
6.50645353 9.71460809 10.17577793
0.75604413 7.80276491 7.51905994
0.76188349 9.78176533 8.80643258
6.50763119 13.60958087 10.28380157
0.76493739 13.71595116 8.92005421
6.51381746 11.75185699 6.08999067
6.47513329 5.78709191 10.21669660
0.75916853 11.78462352 7.51434422
0.72820370 5.80881141 8.83065396
2.66934134 7.77734931 0.68276927
2.67399606 9.75173934 4.81365286
4.58529926 7.77770363 2.09072973
4.59147664 9.70307176 3.44581497
2.71751473 13.69449253 4.71617972
4.64033089 13.63655505 3.34460049
2.68527867 11.60665961 0.71966331
2.64329025 5.80138703 4.79057805
4.60174243 11.62000474 2.10828316
4.55928342 5.79141813 3.40147270
2.66995301 7.78760946 6.11597365
2.67827184 9.71745805 10.18147030
4.58644183 7.79724279 7.51569595
4.59181489 9.77210237 8.80326658
2.66737989 13.59423395 10.30584163
4.56997061 13.68946806 8.91077762
2.67795712 11.75146469 6.09626577
2.64348980 5.78629236 10.21761874
4.59787004 11.76129455 7.50632215
4.55906831 5.80569628 8.83017972
4.60903510 16.72459735 8.01869198
2.73792739 15.04811561 5.62188606
0.85562665 14.93036702 2.29238079
2.55875668 4.50438674 5.86514570
0.64078267 4.48080476 2.33999548
2.77745741 14.90805793 0.50530730
0.99276158 15.17739523 8.16478540
2.55735908 4.48187099 0.44566379
0.64310490 4.52319297 7.74288491
6.53600298 15.04564530 5.69947510
4.70665410 14.93630880 2.28769378
6.38921262 4.51164422 5.86825470
4.47469084 4.48425216 2.33921022
6.60396624 14.92656784 0.48406009
4.55544206 15.08111363 8.05953794
6.39009594 4.48299168 0.44501041
4.47369142 4.51766451 7.74515650
0.09192808 15.03244022 1.63889889
7.15010274 4.42530594 6.51948223
1.39989296 4.38936249 1.68917901
2.01091859 15.03526535 1.14909473
0.25365459 15.77676685 7.93436629
7.14860460 4.39193639 1.09683074
1.40532334 4.43165142 7.09395856
7.22468286 15.74593448 5.64818560
3.93365199 15.04079052 1.64401473
3.31885482 4.41717547 6.51690036
5.23313099 4.39277013 1.68751690
5.84074539 15.04424881 1.13774411
3.31641895 4.39130425 1.09669712
5.23536088 4.42933230 7.09500327
3.35513860 18.85919333 7.07948756
3.55983563 17.32039899 6.86237455
6.15393276 17.08835680 7.81371052
2.77170986 17.18031472 4.20473399
4.26283647 17.22710335 9.49243699
0.99214999 16.93169450 5.99396377
3.20092216 19.82031704 7.32284127
4.55196064 18.91297858 5.50220782
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810206. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9191. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2343
Maximum index for augmentation-charges 4215 (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) : 0.2089872E+04 (-0.1161217E+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 = 22710.16530681
-Hartree energ DENC = -36888.57160311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.65441706
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00104586
eigenvalues EBANDS = -541.46231746
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2089.87211033 eV
energy without entropy = 2089.87315620 energy(sigma->0) = 2089.87245895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2231620E+04 (-0.2140757E+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 = 22710.16530681
-Hartree energ DENC = -36888.57160311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.65441706
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01332006
eigenvalues EBANDS = -2773.07010688
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.74795329 eV
energy without entropy = -141.73463323 energy(sigma->0) = -141.74351327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3243558E+03 (-0.3209236E+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 = 22710.16530681
-Hartree energ DENC = -36888.57160311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.65441706
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02789607
eigenvalues EBANDS = -3097.41131754
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.10373996 eV
energy without entropy = -466.07584389 energy(sigma->0) = -466.09444127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1240659E+02 (-0.1235202E+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 = 22710.16530681
-Hartree energ DENC = -36888.57160311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.65441706
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02996315
eigenvalues EBANDS = -3109.81584199
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.51033148 eV
energy without entropy = -478.48036833 energy(sigma->0) = -478.50034376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4688389E+00 (-0.4685832E+00)
number of electron 326.0000047 magnetization
augmentation part 12.2547775 magnetization
Broyden mixing:
rms(total) = 0.43122E+01 rms(broyden)= 0.43090E+01
rms(prec ) = 0.45074E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22710.16530681
-Hartree energ DENC = -36888.57160311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.65441706
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02998676
eigenvalues EBANDS = -3110.28465730
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.97917041 eV
energy without entropy = -478.94918365 energy(sigma->0) = -478.96917482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.3159069E+02 (-0.1457319E+02)
number of electron 326.0000029 magnetization
augmentation part 8.4744389 magnetization
Broyden mixing:
rms(total) = 0.38003E+01 rms(broyden)= 0.37978E+01
rms(prec ) = 0.40809E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5947
0.5947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22710.16530681
-Hartree energ DENC = -37285.32271890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.33451448
PAW double counting = 19968.19181050 -19299.43159325
entropy T*S EENTRO = -0.02243145
eigenvalues EBANDS = -2702.18524580
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.38848339 eV
energy without entropy = -447.36605194 energy(sigma->0) = -447.38100624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.7124558E+01 (-0.3027585E+02)
number of electron 326.0000058 magnetization
augmentation part 9.4335377 magnetization
Broyden mixing:
rms(total) = 0.20919E+01 rms(broyden)= 0.20888E+01
rms(prec ) = 0.22072E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7807
1.1586 0.4028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22710.16530681
-Hartree energ DENC = -37317.89696736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29254987
PAW double counting = 24099.79785759 -23429.78712701
entropy T*S EENTRO = -0.03129983
eigenvalues EBANDS = -2677.93523614
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.51304186 eV
energy without entropy = -454.48174203 energy(sigma->0) = -454.50260858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.6082963E+01 (-0.8649707E+00)
number of electron 326.0000059 magnetization
augmentation part 9.5002628 magnetization
Broyden mixing:
rms(total) = 0.12638E+01 rms(broyden)= 0.12636E+01
rms(prec ) = 0.13713E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1560
0.4565 0.9591 2.0524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22710.16530681
-Hartree energ DENC = -37360.21679160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.58532358
PAW double counting = 29328.01274612 -28658.60422722
entropy T*S EENTRO = 0.00162772
eigenvalues EBANDS = -2633.25593798
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.43007836 eV
energy without entropy = -448.43170608 energy(sigma->0) = -448.43062094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2524369E+01 (-0.1844489E+01)
number of electron 326.0000054 magnetization
augmentation part 8.9670047 magnetization
Broyden mixing:
rms(total) = 0.95155E+00 rms(broyden)= 0.94644E+00
rms(prec ) = 0.10182E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9385
2.0402 0.9911 0.4331 0.2894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22710.16530681
-Hartree energ DENC = -37387.41278693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.63440797
PAW double counting = 35177.94593612 -34509.55467640
entropy T*S EENTRO = 0.01625315
eigenvalues EBANDS = -2608.58202407
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.90570915 eV
energy without entropy = -445.92196230 energy(sigma->0) = -445.91112687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.7701852E+00 (-0.3928884E+00)
number of electron 326.0000052 magnetization
augmentation part 8.8960745 magnetization
Broyden mixing:
rms(total) = 0.10465E+01 rms(broyden)= 0.10456E+01
rms(prec ) = 0.11090E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8380
1.9877 0.9834 0.4464 0.3862 0.3862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22710.16530681
-Hartree energ DENC = -37388.10505567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.69225874
PAW double counting = 35310.52484829 -34641.97083598
entropy T*S EENTRO = 0.05256213
eigenvalues EBANDS = -2607.37648245
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.13552392 eV
energy without entropy = -445.18808604 energy(sigma->0) = -445.15304463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.6337948E+00 (-0.6217097E-01)
number of electron 326.0000054 magnetization
augmentation part 9.0669552 magnetization
Broyden mixing:
rms(total) = 0.60542E+00 rms(broyden)= 0.60432E+00
rms(prec ) = 0.65234E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8826
1.7768 0.8919 0.8919 0.9051 0.4872 0.3425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22710.16530681
-Hartree energ DENC = -37386.95592703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.39798244
PAW double counting = 34944.90733806 -34276.11432812
entropy T*S EENTRO = -0.00381076
eigenvalues EBANDS = -2607.78016468
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50172908 eV
energy without entropy = -444.49791833 energy(sigma->0) = -444.50045883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.3855259E+00 (-0.1059276E+01)
number of electron 326.0000056 magnetization
augmentation part 9.4647446 magnetization
Broyden mixing:
rms(total) = 0.69644E+00 rms(broyden)= 0.69114E+00
rms(prec ) = 0.79974E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9086
2.1628 0.9861 0.9861 0.7315 0.7315 0.4600 0.3023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22710.16530681
-Hartree energ DENC = -37385.42750015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.08255345
PAW double counting = 34201.29146174 -33532.02117273
entropy T*S EENTRO = 0.00634082
eigenvalues EBANDS = -2609.86611909
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.88725494 eV
energy without entropy = -444.89359576 energy(sigma->0) = -444.88936855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.3440828E+00 (-0.3064523E+00)
number of electron 326.0000037 magnetization
augmentation part 8.8610037 magnetization
Broyden mixing:
rms(total) = 0.87121E+00 rms(broyden)= 0.86700E+00
rms(prec ) = 0.93894E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7959
2.1647 0.9868 0.9868 0.7315 0.7315 0.4598 0.3023 0.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22710.16530681
-Hartree energ DENC = -37385.50849017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25884544
PAW double counting = 35125.79827566 -34456.62244216
entropy T*S EENTRO = -0.08665085
eigenvalues EBANDS = -2610.42989105
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.54317211 eV
energy without entropy = -444.45652126 energy(sigma->0) = -444.51428849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.1860546E+00 (-0.3005689E-01)
number of electron 326.0000040 magnetization
augmentation part 8.8659855 magnetization
Broyden mixing:
rms(total) = 0.75412E+00 rms(broyden)= 0.75381E+00
rms(prec ) = 0.82216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7660
1.7292 1.4524 0.7912 0.7912 0.6553 0.5462 0.3228 0.3228 0.2831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22710.16530681
-Hartree energ DENC = -37385.78813194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24254908
PAW double counting = 35104.96459461 -34435.77256482
entropy T*S EENTRO = -0.09926850
eigenvalues EBANDS = -2609.95147698
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35711753 eV
energy without entropy = -444.25784903 energy(sigma->0) = -444.32402803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.7413566E-01 (-0.3402180E+00)
number of electron 326.0000048 magnetization
augmentation part 9.2824332 magnetization
Broyden mixing:
rms(total) = 0.69816E+00 rms(broyden)= 0.69567E+00
rms(prec ) = 0.75207E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8096
1.9545 1.9545 0.9866 0.5498 0.5498 0.6175 0.6175 0.4047 0.2838 0.1778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22710.16530681
-Hartree energ DENC = -37381.35862952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.71672610
PAW double counting = 34412.14304198 -33742.61810251
entropy T*S EENTRO = -0.04533147
eigenvalues EBANDS = -2614.16786747
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28298187 eV
energy without entropy = -444.23765040 energy(sigma->0) = -444.26787138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.6726307E-01 (-0.2357423E-01)
number of electron 326.0000053 magnetization
augmentation part 9.4048309 magnetization
Broyden mixing:
rms(total) = 0.64319E+00 rms(broyden)= 0.64257E+00
rms(prec ) = 0.71043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8627
2.1267 2.1267 1.1678 0.8850 0.8850 0.5192 0.5192 0.3821 0.3821 0.3176
0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22710.16530681
-Hartree energ DENC = -37379.57728899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.72421317
PAW double counting = 34281.17356419 -33611.53280941
entropy T*S EENTRO = -0.02891953
eigenvalues EBANDS = -2616.02165925
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21571881 eV
energy without entropy = -444.18679927 energy(sigma->0) = -444.20607896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.1681774E+00 (-0.7699193E-01)
number of electron 326.0000052 magnetization
augmentation part 9.2017301 magnetization
Broyden mixing:
rms(total) = 0.13683E+00 rms(broyden)= 0.12777E+00
rms(prec ) = 0.13201E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8383
2.4774 1.4044 1.4044 0.8780 0.8780 0.6814 0.6814 0.4475 0.3571 0.3571
0.3144 0.1782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22710.16530681
-Hartree energ DENC = -37379.74231641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02260250
PAW double counting = 34511.14749976 -33841.56928557
entropy T*S EENTRO = -0.07346609
eigenvalues EBANDS = -2615.87975665
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04754144 eV
energy without entropy = -443.97407535 energy(sigma->0) = -444.02305275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.6873909E-01 (-0.6258750E-02)
number of electron 326.0000051 magnetization
augmentation part 9.1881017 magnetization
Broyden mixing:
rms(total) = 0.12392E+00 rms(broyden)= 0.12375E+00
rms(prec ) = 0.12787E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8664
2.5472 1.5923 1.5923 0.8706 0.8706 0.7824 0.7824 0.4845 0.4845 0.3810
0.3810 0.3158 0.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22710.16530681
-Hartree energ DENC = -37382.47948598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15356268
PAW double counting = 34724.04437457 -34054.54392570
entropy T*S EENTRO = -0.07712336
eigenvalues EBANDS = -2613.26086376
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11628053 eV
energy without entropy = -444.03915717 energy(sigma->0) = -444.09057274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.6487172E-02 (-0.1461447E-02)
number of electron 326.0000052 magnetization
augmentation part 9.1924914 magnetization
Broyden mixing:
rms(total) = 0.47026E-01 rms(broyden)= 0.44788E-01
rms(prec ) = 0.48893E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9074
2.6002 1.7429 1.7429 0.8379 0.8379 1.0012 1.0012 0.7684 0.3740 0.3740
0.4635 0.4635 0.3172 0.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22710.16530681
-Hartree energ DENC = -37383.82598457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23030470
PAW double counting = 34843.96074454 -34174.48436027
entropy T*S EENTRO = -0.06248822
eigenvalues EBANDS = -2611.98816491
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12276770 eV
energy without entropy = -444.06027949 energy(sigma->0) = -444.10193830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2070417E-01 (-0.4065270E-02)
number of electron 326.0000053 magnetization
augmentation part 9.2429974 magnetization
Broyden mixing:
rms(total) = 0.12572E+00 rms(broyden)= 0.12542E+00
rms(prec ) = 0.14150E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9227
2.6132 1.7434 1.7434 1.4801 0.8375 0.8375 0.8469 0.8469 0.6901 0.3773
0.3773 0.4763 0.4763 0.3167 0.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22710.16530681
-Hartree energ DENC = -37384.62046244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27287860
PAW double counting = 34882.52820978 -34213.04229643
entropy T*S EENTRO = -0.06852325
eigenvalues EBANDS = -2611.26045914
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14347188 eV
energy without entropy = -444.07494863 energy(sigma->0) = -444.12063079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.5229152E-02 (-0.2358186E-02)
number of electron 326.0000053 magnetization
augmentation part 9.2088443 magnetization
Broyden mixing:
rms(total) = 0.56124E-01 rms(broyden)= 0.55479E-01
rms(prec ) = 0.61296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9816
2.6555 2.1933 1.7997 1.7997 0.8293 0.8293 0.9556 0.9141 0.9141 0.6585
0.3767 0.3767 0.4536 0.4536 0.3170 0.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22710.16530681
-Hartree energ DENC = -37384.25772034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30282498
PAW double counting = 34913.93530155 -34244.45986748
entropy T*S EENTRO = -0.05957637
eigenvalues EBANDS = -2611.64638607
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13824272 eV
energy without entropy = -444.07866635 energy(sigma->0) = -444.11838393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.3375204E-02 (-0.1076245E-02)
number of electron 326.0000052 magnetization
augmentation part 9.1761619 magnetization
Broyden mixing:
rms(total) = 0.33619E-01 rms(broyden)= 0.33103E-01
rms(prec ) = 0.37994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9767
2.7254 2.1728 1.6912 1.6912 1.4083 0.8159 0.8159 0.8343 0.8343 0.7278
0.7278 0.3767 0.3767 0.4553 0.4553 0.3170 0.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22710.16530681
-Hartree energ DENC = -37383.42597078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33221159
PAW double counting = 34930.08439831 -34260.61491928
entropy T*S EENTRO = -0.06347791
eigenvalues EBANDS = -2612.50104087
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14161793 eV
energy without entropy = -444.07814001 energy(sigma->0) = -444.12045862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2736155E-02 (-0.1256142E-03)
number of electron 326.0000052 magnetization
augmentation part 9.1728776 magnetization
Broyden mixing:
rms(total) = 0.34993E-01 rms(broyden)= 0.34911E-01
rms(prec ) = 0.39407E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0184
2.8357 2.6350 1.6798 1.6798 1.1646 1.1646 0.8398 0.8398 0.8842 0.8842
0.9113 0.6548 0.3767 0.3767 0.4544 0.4544 0.3170 0.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22710.16530681
-Hartree energ DENC = -37383.33680359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35433852
PAW double counting = 34948.78001353 -34279.31779443
entropy T*S EENTRO = -0.06553127
eigenvalues EBANDS = -2612.60575785
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14435408 eV
energy without entropy = -444.07882281 energy(sigma->0) = -444.12251032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.9700751E-03 (-0.2803460E-03)
number of electron 326.0000052 magnetization
augmentation part 9.1859981 magnetization
Broyden mixing:
rms(total) = 0.67992E-02 rms(broyden)= 0.65683E-02
rms(prec ) = 0.77757E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0397
3.1991 2.5895 1.6764 1.6764 1.3835 1.3835 0.8366 0.8366 0.8670 0.8670
0.7826 0.7826 0.7143 0.3767 0.3767 0.4548 0.4548 0.3170 0.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22710.16530681
-Hartree energ DENC = -37382.84144677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34208642
PAW double counting = 34931.94487654 -34262.47540157
entropy T*S EENTRO = -0.06524659
eigenvalues EBANDS = -2613.09737319
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14532416 eV
energy without entropy = -444.08007756 energy(sigma->0) = -444.12357529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1332746E-02 (-0.3714513E-04)
number of electron 326.0000052 magnetization
augmentation part 9.1841431 magnetization
Broyden mixing:
rms(total) = 0.13507E-01 rms(broyden)= 0.13389E-01
rms(prec ) = 0.14374E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0840
3.9257 2.5695 2.0880 1.7409 1.7409 0.9374 0.9374 0.8342 0.8342 0.9937
0.7904 0.7904 0.6874 0.6526 0.3767 0.3767 0.4549 0.4549 0.3170 0.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22710.16530681
-Hartree energ DENC = -37382.53342682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34089445
PAW double counting = 34932.29844144 -34262.82892403
entropy T*S EENTRO = -0.06771815
eigenvalues EBANDS = -2613.40310480
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14665690 eV
energy without entropy = -444.07893875 energy(sigma->0) = -444.12408418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1216273E-02 (-0.1056374E-03)
number of electron 326.0000052 magnetization
augmentation part 9.1948108 magnetization
Broyden mixing:
rms(total) = 0.16459E-01 rms(broyden)= 0.16390E-01
rms(prec ) = 0.18877E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1261
4.4189 2.4777 2.3228 1.8009 1.8009 1.1634 1.1634 0.8350 0.8350 0.8304
0.8304 0.8115 0.8115 0.7649 0.3767 0.3767 0.6222 0.4548 0.4548 0.3170
0.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22710.16530681
-Hartree energ DENC = -37382.33684376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33779917
PAW double counting = 34933.52724881 -34264.05996249
entropy T*S EENTRO = -0.06745672
eigenvalues EBANDS = -2613.59583921
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14787318 eV
energy without entropy = -444.08041645 energy(sigma->0) = -444.12538760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4031691E-03 (-0.4196632E-04)
number of electron 326.0000052 magnetization
augmentation part 9.1923016 magnetization
Broyden mixing:
rms(total) = 0.10284E-01 rms(broyden)= 0.10151E-01
rms(prec ) = 0.11066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1519
5.0835 2.5033 2.5033 1.7768 1.7768 1.1460 1.1460 0.8351 0.8351 0.8882
0.8882 0.9286 0.7229 0.7229 0.7494 0.6769 0.3767 0.3767 0.4548 0.4548
0.3170 0.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22710.16530681
-Hartree energ DENC = -37382.15300079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33681386
PAW double counting = 34933.58001119 -34264.11509418
entropy T*S EENTRO = -0.06538797
eigenvalues EBANDS = -2613.77879947
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14827635 eV
energy without entropy = -444.08288838 energy(sigma->0) = -444.12648036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2865550E-03 (-0.4959730E-04)
number of electron 326.0000052 magnetization
augmentation part 9.1854740 magnetization
Broyden mixing:
rms(total) = 0.11117E-01 rms(broyden)= 0.11065E-01
rms(prec ) = 0.11968E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1808
5.6598 2.5891 2.4079 1.7540 1.7540 1.3339 1.1069 1.1069 1.1255 0.8347
0.8347 0.8320 0.8320 0.7263 0.7263 0.6881 0.6881 0.3767 0.3767 0.4548
0.4548 0.3170 0.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22710.16530681
-Hartree energ DENC = -37382.00517060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34182303
PAW double counting = 34937.75162911 -34268.28864628
entropy T*S EENTRO = -0.06513864
eigenvalues EBANDS = -2613.93024053
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14856290 eV
energy without entropy = -444.08342426 energy(sigma->0) = -444.12685002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.1481113E-03 (-0.1290609E-04)
number of electron 326.0000052 magnetization
augmentation part 9.1864355 magnetization
Broyden mixing:
rms(total) = 0.53484E-02 rms(broyden)= 0.52323E-02
rms(prec ) = 0.56872E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2223
6.3198 2.9680 2.4492 1.7191 1.7191 1.4899 1.0910 1.0910 0.8358 0.8358
1.0804 0.8316 0.8316 0.8727 0.8267 0.8267 0.6943 0.6943 0.3767 0.3767
0.4548 0.4548 0.3170 0.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22710.16530681
-Hartree energ DENC = -37381.92439362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34052492
PAW double counting = 34935.35939712 -34265.89490588
entropy T*S EENTRO = -0.06670934
eigenvalues EBANDS = -2614.00980523
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14871101 eV
energy without entropy = -444.08200167 energy(sigma->0) = -444.12647456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.1779913E-03 (-0.4022875E-05)
number of electron 326.0000052 magnetization
augmentation part 9.1877014 magnetization
Broyden mixing:
rms(total) = 0.28253E-02 rms(broyden)= 0.28198E-02
rms(prec ) = 0.30596E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2603
6.6549 3.0508 2.3188 2.3188 1.7142 1.7142 1.1037 1.1037 1.0843 1.0843
0.8344 0.8344 1.0148 0.8341 0.8341 0.7513 0.7513 0.6731 0.6731 0.3767
0.3767 0.4548 0.4548 0.3170 0.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22710.16530681
-Hartree energ DENC = -37381.80850711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33572333
PAW double counting = 34931.45400801 -34261.98834648
entropy T*S EENTRO = -0.06655449
eigenvalues EBANDS = -2614.12239327
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14888900 eV
energy without entropy = -444.08233451 energy(sigma->0) = -444.12670417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.6558030E-04 (-0.9160586E-06)
number of electron 326.0000052 magnetization
augmentation part 9.1881430 magnetization
Broyden mixing:
rms(total) = 0.13476E-02 rms(broyden)= 0.13345E-02
rms(prec ) = 0.14686E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2932
6.9270 3.4899 2.4564 2.4564 1.6686 1.6686 1.1144 1.1144 1.1782 1.0942
1.0942 0.8348 0.8348 0.8419 0.8419 0.9271 0.7795 0.7795 0.3767 0.3767
0.6821 0.6821 0.4548 0.4548 0.3170 0.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22710.16530681
-Hartree energ DENC = -37381.75360912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33372438
PAW double counting = 34930.07282457 -34260.60656875
entropy T*S EENTRO = -0.06630172
eigenvalues EBANDS = -2614.17620495
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14895458 eV
energy without entropy = -444.08265286 energy(sigma->0) = -444.12685401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.3977389E-04 (-0.5241384E-06)
number of electron 326.0000052 magnetization
augmentation part 9.1882570 magnetization
Broyden mixing:
rms(total) = 0.16430E-02 rms(broyden)= 0.16240E-02
rms(prec ) = 0.17660E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3053
6.9295 3.7323 2.5374 2.1832 1.6698 1.6698 1.8321 1.0864 1.0864 1.1542
1.1542 0.8344 0.8344 0.8540 0.8540 0.8856 0.8856 0.7729 0.7729 0.3767
0.3767 0.6778 0.6778 0.4548 0.4548 0.3170 0.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22710.16530681
-Hartree energ DENC = -37381.73206377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33297366
PAW double counting = 34930.21274061 -34260.74647045
entropy T*S EENTRO = -0.06599314
eigenvalues EBANDS = -2614.19736228
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14899436 eV
energy without entropy = -444.08300121 energy(sigma->0) = -444.12699664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1336981E-04 (-0.8834652E-06)
number of electron 326.0000052 magnetization
augmentation part 9.1891731 magnetization
Broyden mixing:
rms(total) = 0.11737E-02 rms(broyden)= 0.11647E-02
rms(prec ) = 0.12935E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3575
7.3050 3.8938 2.9373 2.3329 2.3329 1.6697 1.6697 1.2640 1.2640 1.0985
1.0985 0.8346 0.8346 0.9359 0.9359 0.8390 0.8390 0.8484 0.7821 0.7821
0.3767 0.3767 0.6774 0.6774 0.4548 0.4548 0.3170 0.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22710.16530681
-Hartree energ DENC = -37381.73684324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33285755
PAW double counting = 34930.14098627 -34260.67450661
entropy T*S EENTRO = -0.06611599
eigenvalues EBANDS = -2614.19256673
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14900773 eV
energy without entropy = -444.08289174 energy(sigma->0) = -444.12696906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1011197E-04 (-0.1614428E-06)
number of electron 326.0000052 magnetization
augmentation part 9.1891719 magnetization
Broyden mixing:
rms(total) = 0.10683E-02 rms(broyden)= 0.10621E-02
rms(prec ) = 0.11988E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3474
7.3058 4.1579 2.8278 2.3447 2.3447 1.6706 1.6706 1.3167 1.3167 1.0843
1.0843 0.8345 0.8345 0.9259 0.9259 0.8513 0.8513 0.3767 0.3767 0.1783
0.3170 0.4548 0.4548 0.7841 0.7841 0.8234 0.8234 0.6773 0.6773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22710.16530681
-Hartree energ DENC = -37381.72929352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33321707
PAW double counting = 34930.38174186 -34260.91525556
entropy T*S EENTRO = -0.06625403
eigenvalues EBANDS = -2614.20035469
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14901784 eV
energy without entropy = -444.08276381 energy(sigma->0) = -444.12693316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1744171E-05 (-0.1367289E-06)
number of electron 326.0000052 magnetization
augmentation part 9.1891719 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22710.16530681
-Hartree energ DENC = -37381.72451233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33345650
PAW double counting = 34930.63599347 -34261.16972230
entropy T*S EENTRO = -0.06620480
eigenvalues EBANDS = -2614.20521113
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14901958 eV
energy without entropy = -444.08281478 energy(sigma->0) = -444.12695132
--------------------------------------------------------------------------------------------------------
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 -89.9328 2 -89.9656 3 -89.9322 4 -89.9328 5 -90.0796
6 -90.0971 7 -89.8125 8 -90.2722 9 -89.8056 10 -90.2649
11 -90.3226 12 -89.9063 13 -89.9359 14 -89.9164 15 -89.9927
16 -90.0893 17 -90.0708 18 -89.9192 19 -90.2613 20 -89.9400
21 -90.2732 22 -89.9311 23 -89.9800 24 -89.9332 25 -89.9326
26 -90.1515 27 -90.0858 28 -89.7779 29 -90.2765 30 -89.8028
31 -90.2648 32 -89.9121 33 -89.9366 34 -89.9134 35 -89.9852
36 -90.0257 37 -90.1497 38 -89.9425 39 -90.2616 40 -89.9478
41 -90.2722 42 -90.2775 43 -76.6123 44 -76.8574 45 -77.0442
46 -77.0450 47 -76.7864 48 -76.5453 49 -77.0451 50 -77.0477
51 -76.5493 52 -76.8208 53 -77.0380 54 -77.0427 55 -76.8350
56 -76.6271 57 -77.0444 58 -77.0416 59 -40.0519 60 -40.3467
61 -40.3785 62 -39.9998 63 -40.3631 64 -40.3747 65 -40.3522
66 -40.3033 67 -39.9775 68 -40.3542 69 -40.3748 70 -39.9918
71 -40.3779 72 -40.3463 73 -37.2618 74 -68.2345 75 -80.6737
76 -80.3379 77 -80.3745 78 -80.9606 79 -77.7334 80 -77.7119
E-fermi : -0.9856 XC(G=0): -5.5462 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2003 2.00000
2 -25.0060 2.00000
3 -24.4679 2.00000
4 -24.4098 2.00000
5 -21.8798 2.00000
6 -21.7862 2.00000
7 -21.7425 2.00000
8 -21.6421 2.00000
9 -21.2542 2.00000
10 -21.2536 2.00000
11 -21.2514 2.00000
12 -21.2501 2.00000
13 -21.0695 2.00000
14 -21.0403 2.00000
15 -20.8528 2.00000
16 -20.8146 2.00000
17 -20.7640 2.00000
18 -20.7541 2.00000
19 -20.7174 2.00000
20 -20.6368 2.00000
21 -20.4879 2.00000
22 -20.3940 2.00000
23 -15.3971 2.00000
24 -12.4406 2.00000
25 -11.7529 2.00000
26 -11.4434 2.00000
27 -11.3633 2.00000
28 -11.0056 2.00000
29 -10.9954 2.00000
30 -10.8085 2.00000
31 -10.6843 2.00000
32 -10.5021 2.00000
33 -10.4794 2.00000
34 -10.3750 2.00000
35 -10.3686 2.00000
36 -10.2642 2.00000
37 -10.2247 2.00000
38 -10.1454 2.00000
39 -10.1236 2.00000
40 -10.1058 2.00000
41 -9.7786 2.00000
42 -9.7246 2.00000
43 -9.7128 2.00000
44 -9.6882 2.00000
45 -9.5615 2.00000
46 -9.3839 2.00000
47 -9.3249 2.00000
48 -9.2364 2.00000
49 -9.1512 2.00000
50 -8.9273 2.00000
51 -8.9048 2.00000
52 -8.7655 2.00000
53 -8.7346 2.00000
54 -8.5301 2.00000
55 -8.3706 2.00000
56 -8.1789 2.00000
57 -8.0727 2.00000
58 -7.9800 2.00000
59 -7.8746 2.00000
60 -7.8607 2.00000
61 -7.7470 2.00000
62 -7.7112 2.00000
63 -7.6377 2.00000
64 -7.5340 2.00000
65 -7.2076 2.00000
66 -7.1150 2.00000
67 -7.0566 2.00000
68 -7.0036 2.00000
69 -6.9579 2.00000
70 -6.9374 2.00000
71 -6.9012 2.00000
72 -6.8394 2.00000
73 -6.8281 2.00000
74 -6.7227 2.00000
75 -6.6634 2.00000
76 -6.5964 2.00000
77 -6.4606 2.00000
78 -6.3606 2.00000
79 -6.3128 2.00000
80 -6.1216 2.00000
81 -5.9759 2.00000
82 -5.9054 2.00000
83 -5.8221 2.00000
84 -5.7879 2.00000
85 -5.7608 2.00000
86 -5.7383 2.00000
87 -5.6674 2.00000
88 -5.6351 2.00000
89 -5.5995 2.00000
90 -5.5030 2.00000
91 -5.3981 2.00000
92 -5.3413 2.00000
93 -5.2126 2.00000
94 -5.1550 2.00000
95 -5.1073 2.00000
96 -5.0702 2.00000
97 -5.0684 2.00000
98 -5.0028 2.00000
99 -4.9288 2.00000
100 -4.8748 2.00000
101 -4.8242 2.00000
102 -4.7962 2.00000
103 -4.7682 2.00000
104 -4.7446 2.00000
105 -4.7076 2.00000
106 -4.6961 2.00000
107 -4.6701 2.00000
108 -4.6054 2.00000
109 -4.5814 2.00000
110 -4.5390 2.00000
111 -4.5184 2.00000
112 -4.4813 2.00000
113 -4.4463 2.00000
114 -4.4425 2.00000
115 -4.4053 2.00000
116 -4.2790 2.00000
117 -4.2544 2.00000
118 -4.1913 2.00000
119 -4.1868 2.00000
120 -4.1260 2.00000
121 -4.1150 2.00000
122 -4.0564 2.00000
123 -3.8239 2.00000
124 -3.8108 2.00000
125 -3.7844 2.00000
126 -3.7727 2.00000
127 -3.6583 2.00000
128 -3.6056 2.00000
129 -3.5693 2.00000
130 -3.5562 2.00000
131 -3.5189 2.00000
132 -3.5140 2.00000
133 -3.2774 2.00000
134 -3.2329 2.00000
135 -2.9783 2.00000
136 -2.7206 2.00000
137 -2.6993 2.00000
138 -2.6261 2.00000
139 -2.5341 2.00000
140 -2.4171 2.00000
141 -2.4036 2.00000
142 -2.3928 2.00000
143 -2.3705 2.00000
144 -2.3234 2.00000
145 -2.3151 2.00000
146 -2.3027 2.00000
147 -2.3007 2.00000
148 -2.2525 2.00000
149 -2.2107 2.00000
150 -2.1731 2.00000
151 -2.0413 2.00000
152 -2.0261 2.00000
153 -1.9756 2.00000
154 -1.9410 2.00000
155 -1.8772 2.00000
156 -1.8197 2.00000
157 -1.7147 2.00000
158 -1.5244 2.00093
159 -1.4292 2.00744
160 -1.2686 2.06244
161 -1.0969 1.79913
162 -1.0503 1.51674
163 -0.9742 0.90369
164 -0.7267 -0.06954
165 0.2269 -0.00000
166 0.5465 -0.00000
167 0.5535 -0.00000
168 0.6215 -0.00000
169 0.6246 -0.00000
170 0.6307 -0.00000
171 0.8087 -0.00000
172 0.8329 -0.00000
173 0.8761 -0.00000
174 0.9132 -0.00000
175 0.9764 -0.00000
176 1.1163 -0.00000
177 1.1349 -0.00000
178 1.2875 -0.00000
179 1.4813 -0.00000
180 1.5071 -0.00000
181 1.6173 -0.00000
182 1.6257 -0.00000
183 1.9852 -0.00000
184 1.9923 -0.00000
185 2.0556 -0.00000
186 2.1356 -0.00000
187 2.1716 -0.00000
188 2.1959 -0.00000
189 2.3191 -0.00000
190 2.3620 -0.00000
191 2.3808 -0.00000
192 2.4025 -0.00000
193 2.4397 -0.00000
194 2.4723 -0.00000
195 2.4990 -0.00000
196 2.7215 -0.00000
197 2.7257 -0.00000
198 2.7838 -0.00000
199 2.9043 -0.00000
200 3.0624 -0.00000
201 3.0885 -0.00000
202 3.0963 -0.00000
203 3.1043 -0.00000
204 3.1204 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1991 2.00000
2 -25.0060 2.00000
3 -24.4672 2.00000
4 -24.4094 2.00000
5 -21.8791 2.00000
6 -21.6295 2.00000
7 -21.6267 2.00000
8 -21.5958 2.00000
9 -21.5934 2.00000
10 -21.4800 2.00000
11 -21.4573 2.00000
12 -20.9357 2.00000
13 -20.9328 2.00000
14 -20.8964 2.00000
15 -20.8929 2.00000
16 -20.8435 2.00000
17 -20.7826 2.00000
18 -20.7171 2.00000
19 -20.6631 2.00000
20 -20.6559 2.00000
21 -20.6082 2.00000
22 -20.3933 2.00000
23 -15.3962 2.00000
24 -11.9116 2.00000
25 -11.9064 2.00000
26 -11.2744 2.00000
27 -11.2647 2.00000
28 -11.0513 2.00000
29 -11.0195 2.00000
30 -10.9019 2.00000
31 -10.8951 2.00000
32 -10.7987 2.00000
33 -10.6922 2.00000
34 -10.6062 2.00000
35 -10.5844 2.00000
36 -10.4198 2.00000
37 -10.3702 2.00000
38 -10.3629 2.00000
39 -10.3143 2.00000
40 -9.7834 2.00000
41 -9.7734 2.00000
42 -9.7456 2.00000
43 -9.6459 2.00000
44 -9.6270 2.00000
45 -9.4827 2.00000
46 -9.4692 2.00000
47 -9.4664 2.00000
48 -9.4022 2.00000
49 -9.3352 2.00000
50 -8.7471 2.00000
51 -8.7399 2.00000
52 -8.6857 2.00000
53 -8.5355 2.00000
54 -8.5250 2.00000
55 -8.4382 2.00000
56 -8.3312 2.00000
57 -8.1076 2.00000
58 -7.9033 2.00000
59 -7.8118 2.00000
60 -7.6197 2.00000
61 -7.6122 2.00000
62 -7.5363 2.00000
63 -7.5143 2.00000
64 -7.4013 2.00000
65 -7.2864 2.00000
66 -7.0326 2.00000
67 -6.9517 2.00000
68 -6.8900 2.00000
69 -6.8140 2.00000
70 -6.7540 2.00000
71 -6.7337 2.00000
72 -6.6684 2.00000
73 -6.5704 2.00000
74 -6.4358 2.00000
75 -6.1948 2.00000
76 -6.0951 2.00000
77 -6.0583 2.00000
78 -6.0394 2.00000
79 -5.9922 2.00000
80 -5.9296 2.00000
81 -5.8727 2.00000
82 -5.8591 2.00000
83 -5.7301 2.00000
84 -5.6914 2.00000
85 -5.6542 2.00000
86 -5.5885 2.00000
87 -5.5440 2.00000
88 -5.5226 2.00000
89 -5.4772 2.00000
90 -5.4467 2.00000
91 -5.4370 2.00000
92 -5.3929 2.00000
93 -5.3251 2.00000
94 -5.2676 2.00000
95 -5.2427 2.00000
96 -5.1710 2.00000
97 -5.0777 2.00000
98 -5.0614 2.00000
99 -5.0133 2.00000
100 -4.9994 2.00000
101 -4.9624 2.00000
102 -4.9471 2.00000
103 -4.9241 2.00000
104 -4.7841 2.00000
105 -4.7533 2.00000
106 -4.7219 2.00000
107 -4.7191 2.00000
108 -4.6998 2.00000
109 -4.6033 2.00000
110 -4.5871 2.00000
111 -4.5725 2.00000
112 -4.5032 2.00000
113 -4.4889 2.00000
114 -4.4018 2.00000
115 -4.3724 2.00000
116 -4.3079 2.00000
117 -4.2840 2.00000
118 -4.2631 2.00000
119 -4.2391 2.00000
120 -4.1301 2.00000
121 -4.1217 2.00000
122 -4.0481 2.00000
123 -4.0048 2.00000
124 -3.9701 2.00000
125 -3.9057 2.00000
126 -3.9012 2.00000
127 -3.8742 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 144.55666 144.55666 144.55666
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Hartree 33138.87209-27916.21763 32158.92130 69.33560 -44.51958 -51.37655
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Total -4.3397185 -18.6066199 -18.0677231 -1.0121119 1.0837989 -0.7572142
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VOLUME and BASIS-vectors are now :
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0.175E+02 -.488E+03 -.285E+02 -.196E+02 0.499E+03 0.305E+02 0.231E+01 -.107E+02 -.214E+01 -.129E-02 -.641E-02 0.176E-02
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0.479E+02 -.782E+03 -.335E+03 -.588E+02 0.799E+03 0.379E+03 0.108E+02 -.167E+02 -.438E+02 0.348E-03 -.433E-02 0.124E-02
0.194E+03 -.744E+03 0.387E+02 -.234E+03 0.756E+03 -.297E+02 0.397E+02 -.119E+02 -.906E+01 -.473E-03 -.462E-02 -.202E-03
0.867E+02 -.855E+03 -.123E+03 -.925E+02 0.897E+03 0.133E+03 0.549E+01 -.425E+02 -.885E+01 -.221E-02 0.115E-02 0.329E-02
-.158E+03 -.812E+03 0.214E+03 0.160E+03 0.816E+03 -.217E+03 -.230E+01 -.508E+01 0.268E+01 0.121E-02 -.287E-02 -.137E-02
-----------------------------------------------------------------------------------------------
-.718E+02 0.516E+02 0.218E+02 0.284E-13 -.182E-11 0.341E-12 0.718E+02 -.515E+02 -.218E+02 -.362E-02 -.566E-01 0.640E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50072 7.77817 0.68231 0.001944 -0.007389 0.000308
6.50385 9.75363 4.81787 0.009767 -0.000003 0.017083
0.75308 7.77518 2.09142 0.001795 0.001285 0.005091
0.75459 9.70337 3.44525 0.006195 0.003858 -0.006913
6.55569 13.70844 4.73390 0.031787 0.006069 -0.008208
0.79681 13.61238 3.33215 -0.019710 -0.008602 -0.014053
6.50621 11.60887 0.70682 0.014169 0.053375 -0.038859
6.47489 5.80729 4.79225 0.001573 0.000788 -0.001957
0.76218 11.60815 2.09067 0.003005 0.016939 0.015072
0.72664 5.78832 3.40190 0.001828 0.001974 0.001223
2.56426 16.68079 5.69364 0.227093 0.057510 -0.202405
6.50380 7.79202 6.11783 0.000259 0.001424 -0.005437
6.50645 9.71461 10.17578 0.000908 0.003931 0.008614
0.75604 7.80276 7.51906 0.004257 0.016715 0.005111
0.76188 9.78177 8.80643 0.003333 0.036010 -0.033799
6.50763 13.60958 10.28380 -0.015943 0.024191 0.003582
0.76494 13.71595 8.92005 0.064363 0.267712 -0.086719
6.51382 11.75186 6.08999 0.003916 -0.002515 0.048433
6.47513 5.78709 10.21670 -0.001237 -0.001814 -0.001914
0.75917 11.78462 7.51434 0.008829 -0.070473 -0.044273
0.72820 5.80881 8.83065 0.001460 0.002568 0.004279
2.66934 7.77735 0.68277 -0.001413 -0.002283 -0.000727
2.67400 9.75174 4.81365 -0.011349 0.035143 0.034421
4.58530 7.77770 2.09073 -0.002076 -0.011370 0.003097
4.59148 9.70307 3.44581 -0.011165 0.017144 -0.010533
2.71751 13.69449 4.71618 -0.041728 -0.198948 -0.121869
4.64033 13.63656 3.34460 0.022666 -0.014421 -0.026169
2.68528 11.60666 0.71966 -0.001025 -0.007715 -0.003171
2.64329 5.80139 4.79058 0.002165 0.007649 -0.003190
4.60174 11.62000 2.10828 0.005497 0.017259 -0.012569
4.55928 5.79142 3.40147 0.004311 -0.004803 0.006029
2.66995 7.78761 6.11597 0.002753 0.022806 -0.012555
2.67827 9.71746 10.18147 -0.004267 -0.009116 -0.000869
4.58644 7.79724 7.51570 -0.000899 0.007496 0.005523
4.59181 9.77210 8.80327 -0.009902 0.004512 -0.007498
2.66738 13.59423 10.30584 0.091204 -0.015029 0.035039
4.56997 13.68947 8.91078 0.026432 -0.126048 0.115854
2.67796 11.75146 6.09627 -0.006972 -0.008317 0.025817
2.64349 5.78629 10.21762 0.002352 -0.000506 -0.003754
4.59787 11.76129 7.50632 -0.023286 0.007771 -0.024086
4.55907 5.80570 8.83018 0.002614 0.001429 0.001989
4.60904 16.72460 8.01869 0.056636 0.051794 -0.055101
2.73793 15.04812 5.62189 -0.156167 -0.210364 0.124058
0.85563 14.93037 2.29238 -0.003461 0.002572 0.009664
2.55876 4.50439 5.86515 0.001368 0.005467 -0.000560
0.64078 4.48080 2.34000 0.000424 -0.002253 0.001353
2.77746 14.90806 0.50531 -0.008480 -0.001757 0.002892
0.99276 15.17740 8.16479 -0.175691 -0.264239 0.101464
2.55736 4.48187 0.44566 0.001237 -0.002582 -0.000261
0.64310 4.52319 7.74288 0.001273 -0.003804 0.001298
6.53600 15.04565 5.69948 0.079489 0.007633 0.026637
4.70665 14.93631 2.28769 0.006316 -0.001464 -0.000178
6.38921 4.51164 5.86825 0.000237 -0.001682 -0.000670
4.47469 4.48425 2.33921 0.000315 -0.003538 0.000921
6.60397 14.92657 0.48406 0.002060 0.019989 0.002062
4.55544 15.08111 8.05954 0.011508 -0.124646 -0.030461
6.39010 4.48299 0.44501 -0.000558 -0.004267 -0.000324
4.47369 4.51766 7.74516 0.002113 -0.001626 0.000970
0.09193 15.03244 1.63890 -0.010981 -0.006133 0.004411
7.15010 4.42531 6.51948 0.002373 -0.004452 0.000064
1.39989 4.38936 1.68918 0.001684 -0.004580 -0.001041
2.01092 15.03527 1.14909 -0.008352 0.024409 0.019269
0.25365 15.77677 7.93437 -0.008373 -0.022518 0.075304
7.14860 4.39194 1.09683 0.002206 -0.004440 0.000177
1.40532 4.43165 7.09396 0.002597 -0.006401 -0.001851
7.22468 15.74593 5.64819 -0.111309 0.010667 -0.048968
3.93365 15.04079 1.64401 -0.004666 0.011569 0.014107
3.31885 4.41718 6.51690 0.003209 -0.002360 0.000255
5.23313 4.39277 1.68752 0.002161 -0.003693 -0.000087
5.84075 15.04425 1.13774 -0.006204 0.004751 -0.004245
3.31642 4.39130 1.09670 0.002662 -0.004545 0.001726
5.23536 4.42933 7.09500 0.002919 -0.005912 -0.001351
3.35514 18.85919 7.07949 -0.132495 0.998105 0.171283
3.55984 17.32040 6.86237 0.190946 0.394655 -0.144871
6.15393 17.08836 7.81371 0.177075 0.027623 -0.043421
2.77171 17.18031 4.20473 -0.071976 0.111374 -0.233650
4.26284 17.22710 9.49244 -0.039010 0.027008 0.038982
0.99215 16.93169 5.99396 -0.026746 0.003606 -0.079569
3.20092 19.82032 7.32284 -0.220318 -0.347968 0.256855
4.55196 18.91298 5.50221 0.038477 -0.792205 0.127818
-----------------------------------------------------------------------------------
total drift: 0.009334 -0.002281 0.003608
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.1490195835 eV
energy without entropy= -444.0828147848 energy(sigma->0) = -444.12695132
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.725 0.925 0.057 1.706
2 0.723 0.927 0.061 1.711
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.705 0.921 0.166 1.793
6 0.711 0.921 0.152 1.784
7 0.726 0.936 0.059 1.721
8 0.706 0.915 0.149 1.770
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.149 1.771
11 0.628 0.960 0.491 2.079
12 0.725 0.926 0.057 1.708
13 0.723 0.932 0.062 1.717
14 0.725 0.924 0.057 1.706
15 0.724 0.920 0.060 1.704
16 0.712 0.919 0.152 1.783
17 0.706 0.918 0.162 1.786
18 0.726 0.918 0.055 1.700
19 0.706 0.917 0.149 1.773
20 0.727 0.912 0.054 1.694
21 0.706 0.915 0.149 1.770
22 0.725 0.925 0.057 1.706
23 0.723 0.924 0.060 1.708
24 0.725 0.925 0.057 1.707
25 0.723 0.933 0.062 1.719
26 0.704 0.922 0.177 1.803
27 0.712 0.919 0.153 1.784
28 0.726 0.941 0.059 1.726
29 0.706 0.914 0.149 1.769
30 0.726 0.936 0.059 1.721
31 0.706 0.916 0.149 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.711 0.926 0.154 1.791
37 0.704 0.919 0.175 1.798
38 0.726 0.916 0.055 1.696
39 0.706 0.917 0.149 1.773
40 0.726 0.916 0.055 1.696
41 0.706 0.915 0.149 1.770
42 0.627 0.960 0.493 2.079
43 1.238 2.976 0.005 4.220
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.246 2.936 0.010 4.192
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.942 0.010 4.196
52 1.247 2.937 0.009 4.193
53 1.247 2.933 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.192
56 1.237 2.973 0.005 4.216
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.147 0.006 0.000 0.153
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.144 0.006 0.000 0.150
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 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.126 0.006 0.000 0.133
74 0.994 2.126 0.006 3.126
75 1.472 3.755 0.005 5.233
76 1.475 3.753 0.006 5.233
77 1.474 3.750 0.006 5.230
78 1.472 3.755 0.005 5.232
79 1.474 3.724 0.006 5.204
80 1.495 3.570 0.000 5.066
--------------------------------------------------
tot 61.82 110.40 5.04 177.27
total amount of memory used by VASP MPI-rank0 810206. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9191. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 822.065
User time (sec): 820.106
System time (sec): 1.960
Elapsed time (sec): 822.253
Maximum memory used (kb): 1582164.
Average memory used (kb): N/A
Minor page faults: 180234
Major page faults: 0
Voluntary context switches: 9178