./iterations/neb0_image04_iter18_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 12:05:26
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 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.36 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 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.857 0.542 0.436- 51 1.65 6 2.36 27 2.36 18 2.39
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
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 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.337 0.658 0.525- 76 1.59 78 1.63 43 1.66 74 1.70
12 0.849 0.308 0.564- 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 0.100 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.37
16 0.849 0.537 0.950- 55 1.68 17 2.35 7 2.35 37 2.37
17 0.099 0.541 0.824- 48 1.64 16 2.35 36 2.37 20 2.41
18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.692- 15 2.37 18 2.37 38 2.38 17 2.41
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 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- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.33 24 2.36 23 2.36 2 2.36
26 0.353 0.539 0.434- 43 1.65 6 2.36 27 2.36 38 2.38
27 0.606 0.539 0.309- 52 1.68 26 2.36 30 2.36 5 2.36
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.601 0.459 0.195- 25 2.33 7 2.36 27 2.36 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 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.350 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37
37 0.598 0.540 0.823- 56 1.65 36 2.36 16 2.37 40 2.39
38 0.350 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.602 0.660 0.742- 77 1.60 75 1.60 56 1.65 74 1.71
43 0.354 0.593 0.521- 26 1.65 11 1.66
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.124 0.598 0.757- 63 1.01 17 1.64
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.853 0.594 0.526- 66 0.98 5 1.65
52 0.615 0.590 0.210- 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 0.044- 70 1.01 16 1.68
56 0.593 0.595 0.743- 37 1.65 42 1.65
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 0.041 0.626 0.725- 48 1.01
64 0.933 0.174 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.945 0.621 0.524- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.174 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.763 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 0.445 0.741 0.647- 79 1.12
74 0.463 0.687 0.636- 11 1.70 42 1.71
75 0.804 0.675 0.721- 42 1.60
76 0.356 0.679 0.387- 11 1.59
77 0.553 0.681 0.877- 42 1.60
78 0.132 0.668 0.558- 11 1.63
79 0.427 0.784 0.667- 73 1.12
80 0.577 0.746 0.516-
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)
0.848430290 0.307165300 0.062902160
0.848879610 0.385149310 0.444648290
0.098322600 0.307045350 0.192987340
0.098567170 0.383183280 0.317780200
0.856506630 0.541527280 0.436400190
0.103157080 0.537324170 0.306945690
0.848093890 0.458413420 0.065768590
0.844853040 0.229328700 0.442131880
0.099157420 0.458325570 0.192660790
0.094774630 0.228606910 0.313970150
0.337400340 0.658391030 0.524797250
0.848696250 0.307711240 0.564471820
0.849160510 0.383749910 0.939085460
0.098562220 0.308241990 0.693959380
0.099567600 0.386406690 0.812357130
0.849232170 0.536902920 0.949986980
0.098606590 0.540814730 0.824048940
0.850283830 0.464024320 0.561780740
0.844913230 0.228547360 0.942692600
0.099376770 0.464544780 0.691815380
0.094948970 0.229491290 0.814890520
0.348343180 0.307150310 0.062990520
0.349145490 0.384735700 0.444058600
0.598414030 0.307207590 0.192895470
0.599315620 0.383372930 0.317717610
0.353260200 0.539432450 0.433632380
0.606117850 0.538801230 0.309151300
0.351007810 0.458313290 0.066900940
0.344847350 0.229090410 0.442020860
0.600525170 0.459257090 0.195476830
0.594881660 0.228723290 0.313916740
0.348297970 0.307447920 0.564406130
0.349651040 0.383780220 0.939474430
0.598475580 0.307911890 0.693478150
0.599341060 0.385840210 0.812179420
0.350047090 0.536697580 0.951241950
0.598058990 0.540086150 0.822800640
0.350080400 0.463184680 0.562676460
0.344868100 0.228538080 0.942795860
0.600306000 0.464204020 0.691993010
0.594841070 0.229308320 0.814880660
0.602457040 0.660135300 0.741656170
0.353645740 0.593058630 0.520805780
0.112083160 0.589501210 0.211312540
0.333883340 0.177852570 0.541126100
0.083654890 0.176973140 0.215964600
0.361854410 0.588855050 0.046287030
0.124013440 0.598337540 0.757244970
0.333756350 0.177022220 0.041119320
0.083961360 0.178717800 0.714505120
0.853271370 0.594209070 0.526303060
0.614662250 0.589795780 0.210263460
0.833773300 0.178163230 0.541446350
0.583964800 0.177110570 0.215848990
0.862221030 0.589438290 0.044076790
0.592809120 0.595237960 0.742671010
0.833909690 0.177047470 0.041057010
0.583795610 0.178460040 0.714702420
0.012324880 0.593605220 0.151153580
0.933005960 0.174802780 0.601596970
0.182668230 0.173388410 0.155871590
0.262109010 0.593580820 0.106288430
0.040649570 0.625789620 0.725353160
0.932839160 0.173504290 0.101260550
0.183374640 0.175110710 0.654593420
0.945059480 0.621243700 0.524095700
0.513586650 0.593926890 0.150909660
0.432977540 0.174461940 0.601342520
0.682900750 0.173528090 0.155674290
0.762711130 0.593613200 0.104787620
0.432794010 0.173473090 0.101212200
0.683143030 0.175006990 0.654671220
0.445199580 0.740865250 0.647130290
0.462715880 0.686941770 0.636079900
0.803505360 0.675325980 0.720974910
0.356140400 0.679420880 0.387038920
0.553257210 0.680645460 0.876631350
0.132033540 0.668020510 0.557698780
0.427175540 0.784024610 0.666762010
0.576837780 0.746259320 0.515964060
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)
0.84843029 0.30716530 0.06290216
0.84887961 0.38514931 0.44464829
0.09832260 0.30704535 0.19298734
0.09856717 0.38318328 0.31778020
0.85650663 0.54152728 0.43640019
0.10315708 0.53732417 0.30694569
0.84809389 0.45841342 0.06576859
0.84485304 0.22932870 0.44213188
0.09915742 0.45832557 0.19266079
0.09477463 0.22860691 0.31397015
0.33740034 0.65839103 0.52479725
0.84869625 0.30771124 0.56447182
0.84916051 0.38374991 0.93908546
0.09856222 0.30824199 0.69395938
0.09956760 0.38640669 0.81235713
0.84923217 0.53690292 0.94998698
0.09860659 0.54081473 0.82404894
0.85028383 0.46402432 0.56178074
0.84491323 0.22854736 0.94269260
0.09937677 0.46454478 0.69181538
0.09494897 0.22949129 0.81489052
0.34834318 0.30715031 0.06299052
0.34914549 0.38473570 0.44405860
0.59841403 0.30720759 0.19289547
0.59931562 0.38337293 0.31771761
0.35326020 0.53943245 0.43363238
0.60611785 0.53880123 0.30915130
0.35100781 0.45831329 0.06690094
0.34484735 0.22909041 0.44202086
0.60052517 0.45925709 0.19547683
0.59488166 0.22872329 0.31391674
0.34829797 0.30744792 0.56440613
0.34965104 0.38378022 0.93947443
0.59847558 0.30791189 0.69347815
0.59934106 0.38584021 0.81217942
0.35004709 0.53669758 0.95124195
0.59805899 0.54008615 0.82280064
0.35008040 0.46318468 0.56267646
0.34486810 0.22853808 0.94279586
0.60030600 0.46420402 0.69199301
0.59484107 0.22930832 0.81488066
0.60245704 0.66013530 0.74165617
0.35364574 0.59305863 0.52080578
0.11208316 0.58950121 0.21131254
0.33388334 0.17785257 0.54112610
0.08365489 0.17697314 0.21596460
0.36185441 0.58885505 0.04628703
0.12401344 0.59833754 0.75724497
0.33375635 0.17702222 0.04111932
0.08396136 0.17871780 0.71450512
0.85327137 0.59420907 0.52630306
0.61466225 0.58979578 0.21026346
0.83377330 0.17816323 0.54144635
0.58396480 0.17711057 0.21584899
0.86222103 0.58943829 0.04407679
0.59280912 0.59523796 0.74267101
0.83390969 0.17704747 0.04105701
0.58379561 0.17846004 0.71470242
0.01232488 0.59360522 0.15115358
0.93300596 0.17480278 0.60159697
0.18266823 0.17338841 0.15587159
0.26210901 0.59358082 0.10628843
0.04064957 0.62578962 0.72535316
0.93283916 0.17350429 0.10126055
0.18337464 0.17511071 0.65459342
0.94505948 0.62124370 0.52409570
0.51358665 0.59392689 0.15090966
0.43297754 0.17446194 0.60134252
0.68290075 0.17352809 0.15567429
0.76271113 0.59361320 0.10478762
0.43279401 0.17347309 0.10121220
0.68314303 0.17500699 0.65467122
0.44519958 0.74086525 0.64713029
0.46271588 0.68694177 0.63607990
0.80350536 0.67532598 0.72097491
0.35614040 0.67942088 0.38703892
0.55325721 0.68064546 0.87663135
0.13203354 0.66802051 0.55769878
0.42717554 0.78402461 0.66676201
0.57683778 0.74625932 0.51596406
position of ions in cartesian coordinates (Angst):
6.50160616 7.77932982 0.68168706
6.50504934 9.75436845 4.81876913
0.75345592 7.77629194 2.09145398
0.75533008 9.70457639 3.44386665
6.56349596 13.71482820 4.72938232
0.79050302 13.60837939 3.32645025
6.49902829 11.60986996 0.71275131
6.47419333 5.80802452 4.79149814
0.75985323 11.60764505 2.08791507
0.72626747 5.78974432 3.40257615
2.58553255 16.67454290 5.68736425
6.50364423 7.79315641 6.11732788
6.50720190 9.71892697 10.17711329
0.75529215 7.80659829 7.52061823
0.76299648 9.78621311 8.80372543
6.50775104 13.59771073 10.29525590
0.75563216 13.69678201 8.93043262
6.51581002 11.75197273 6.08816394
6.47465457 5.78823615 10.21620481
0.76153413 11.76515401 7.49738315
0.72760345 5.81214231 8.83118044
2.66938862 7.77895018 0.68264464
2.67553680 9.74389329 4.81237850
4.58570655 7.78040087 2.09045836
4.59261553 9.70937950 3.44318835
2.70706824 13.66177412 4.69938685
4.64474170 13.64578771 3.35035302
2.68980795 11.60733405 0.72502288
2.64259973 5.80198954 4.79029499
4.60188443 11.63123691 2.11843323
4.55863765 5.79269179 3.40199733
2.66904217 7.78648751 6.11661598
2.67941088 9.71969461 10.18132866
4.58617822 7.79823811 7.51540302
4.59281048 9.77186633 8.80179954
2.68244586 13.59251025 10.30885634
4.58298585 13.67832985 8.91690446
2.68270111 11.73070784 6.09787109
2.64275874 5.78800112 10.21732386
4.60020491 11.75652385 7.49930817
4.55832660 5.80750837 8.83107358
4.61668854 16.71871863 8.03752074
2.71002267 15.01992148 5.64410765
0.85890446 14.92982554 2.29004894
2.55858142 4.50432976 5.86432424
0.64105579 4.48205714 2.34046452
2.77292653 14.91346077 0.50162458
0.95032739 15.15361621 8.20646062
2.55760829 4.48330015 0.44562076
0.64340430 4.52624275 7.74327776
6.53870384 15.04905775 5.70368310
4.71021829 14.93728588 2.27867978
6.38928818 4.51219760 5.86779487
4.47498066 4.48553772 2.33921163
6.60728597 14.92823202 0.47767163
4.54275557 15.07511562 8.04851883
6.39033335 4.48393963 0.44494549
4.47368414 4.51971467 7.74541595
0.09444679 15.03376452 1.63809065
7.14971797 4.42709017 6.51966278
1.39980491 4.39126955 1.68922095
2.00856755 15.03314656 1.15187535
0.31150172 15.84887307 7.86084079
7.14843977 4.39420435 1.09738691
1.40521820 4.43488886 7.09399909
7.24208530 15.73374219 5.67976137
3.93566586 15.04191120 1.63544722
3.31795019 4.41845798 6.51690524
5.23313674 4.39480711 1.68708276
5.84473166 15.03396663 1.13561068
3.31654378 4.39341417 1.09686293
5.23499335 4.43226203 7.09484223
3.41160890 18.76330149 7.01311921
3.54583806 17.39762466 6.89336326
6.15734192 17.10344083 7.81339255
2.72913950 17.20714909 4.19444141
4.23966533 17.23816305 9.50028186
1.01178622 16.91842104 6.04392668
3.27348888 19.85636408 7.22587326
4.42036559 18.89991279 5.59163667
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2353
Maximum index for augmentation-charges 4210 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2088771E+04 (-0.1160689E+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 = 22706.32374699
-Hartree energ DENC = -36892.64195799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.57997132
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02031961
eigenvalues EBANDS = -534.59848964
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.77094318 eV
energy without entropy = 2088.75062357 energy(sigma->0) = 2088.76416998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2228450E+04 (-0.2134294E+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 = 22706.32374699
-Hartree energ DENC = -36892.64195799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.57997132
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00643706
eigenvalues EBANDS = -2763.02202961
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.67935347 eV
energy without entropy = -139.67291640 energy(sigma->0) = -139.67720778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3256005E+03 (-0.3220739E+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 = 22706.32374699
-Hartree energ DENC = -36892.64195799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.57997132
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03188512
eigenvalues EBANDS = -3088.59711691
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.27988882 eV
energy without entropy = -465.24800370 energy(sigma->0) = -465.26926044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1235554E+02 (-0.1230821E+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 = 22706.32374699
-Hartree energ DENC = -36892.64195799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.57997132
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03163218
eigenvalues EBANDS = -3100.95290693
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.63542590 eV
energy without entropy = -477.60379372 energy(sigma->0) = -477.62488184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.4714335E+00 (-0.4712060E+00)
number of electron 325.9999897 magnetization
augmentation part 12.2450486 magnetization
Broyden mixing:
rms(total) = 0.42830E+01 rms(broyden)= 0.42799E+01
rms(prec ) = 0.44804E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22706.32374699
-Hartree energ DENC = -36892.64195799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.57997132
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03167974
eigenvalues EBANDS = -3101.42429286
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.10685938 eV
energy without entropy = -478.07517965 energy(sigma->0) = -478.09629947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3032295E+02 (-0.1464385E+02)
number of electron 325.9999859 magnetization
augmentation part 8.4132457 magnetization
Broyden mixing:
rms(total) = 0.37001E+01 rms(broyden)= 0.36974E+01
rms(prec ) = 0.39707E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6072
0.6072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22706.32374699
-Hartree energ DENC = -37287.04307375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.23139861
PAW double counting = 19898.73474045 -19229.98445248
entropy T*S EENTRO = -0.00831143
eigenvalues EBANDS = -2696.91983346
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.78391086 eV
energy without entropy = -447.77559942 energy(sigma->0) = -447.78114038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.5525203E+01 (-0.1681061E+02)
number of electron 325.9999924 magnetization
augmentation part 9.4479004 magnetization
Broyden mixing:
rms(total) = 0.20474E+01 rms(broyden)= 0.20440E+01
rms(prec ) = 0.21666E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7877
1.1610 0.4143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22706.32374699
-Hartree energ DENC = -37314.58479093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.09219563
PAW double counting = 24087.02223730 -23416.89053090
entropy T*S EENTRO = -0.02686488
eigenvalues EBANDS = -2676.12698134
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.30911391 eV
energy without entropy = -453.28224904 energy(sigma->0) = -453.30015895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.6211236E+01 (-0.8845919E+00)
number of electron 325.9999921 magnetization
augmentation part 9.5099253 magnetization
Broyden mixing:
rms(total) = 0.12693E+01 rms(broyden)= 0.12691E+01
rms(prec ) = 0.13802E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1734
0.4720 0.9602 2.0881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22706.32374699
-Hartree energ DENC = -37355.81745315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.41915640
PAW double counting = 29245.71407951 -28576.25188886
entropy T*S EENTRO = 0.00347517
eigenvalues EBANDS = -2632.37086845
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.09787816 eV
energy without entropy = -447.10135334 energy(sigma->0) = -447.09903655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.7383724E+00 (-0.2743864E+01)
number of electron 325.9999861 magnetization
augmentation part 8.3191934 magnetization
Broyden mixing:
rms(total) = 0.18022E+01 rms(broyden)= 0.17965E+01
rms(prec ) = 0.20055E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9407
2.0024 1.0253 0.3675 0.3675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22706.32374699
-Hartree energ DENC = -37378.73340579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.47675332
PAW double counting = 35085.85951023 -34417.52608415
entropy T*S EENTRO = -0.03588494
eigenvalues EBANDS = -2613.60601567
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.35950580 eV
energy without entropy = -446.32362086 energy(sigma->0) = -446.34754415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1802310E+01 (-0.2053549E+01)
number of electron 325.9999894 magnetization
augmentation part 8.9892822 magnetization
Broyden mixing:
rms(total) = 0.87658E+00 rms(broyden)= 0.87156E+00
rms(prec ) = 0.93302E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7908
2.0010 1.0205 0.4281 0.2522 0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22706.32374699
-Hartree energ DENC = -37383.50832434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.69628987
PAW double counting = 34900.83372095 -34231.95062800
entropy T*S EENTRO = 0.02048983
eigenvalues EBANDS = -2606.85436535
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.55719585 eV
energy without entropy = -444.57768568 energy(sigma->0) = -444.56402579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.2712488E+00 (-0.5938297E-01)
number of electron 325.9999893 magnetization
augmentation part 9.0563079 magnetization
Broyden mixing:
rms(total) = 0.81268E+00 rms(broyden)= 0.81234E+00
rms(prec ) = 0.86205E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7758
2.0019 0.9776 0.4400 0.4400 0.3978 0.3978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22706.32374699
-Hartree energ DENC = -37383.55517287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.77984664
PAW double counting = 34892.67427500 -34223.78906015
entropy T*S EENTRO = 0.01911946
eigenvalues EBANDS = -2606.62057631
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28594703 eV
energy without entropy = -444.30506649 energy(sigma->0) = -444.29232018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1705188E+00 (-0.2999787E-01)
number of electron 325.9999889 magnetization
augmentation part 9.0185164 magnetization
Broyden mixing:
rms(total) = 0.59234E+00 rms(broyden)= 0.59138E+00
rms(prec ) = 0.64214E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8003
1.9847 0.9080 0.7679 0.7679 0.4782 0.3477 0.3477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22706.32374699
-Hartree energ DENC = -37387.75665871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.16703689
PAW double counting = 34832.42081971 -34163.56631470
entropy T*S EENTRO = -0.04210463
eigenvalues EBANDS = -2602.54382797
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11542822 eV
energy without entropy = -444.07332359 energy(sigma->0) = -444.10139334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.1381904E+00 (-0.5496186E+00)
number of electron 325.9999870 magnetization
augmentation part 8.7614546 magnetization
Broyden mixing:
rms(total) = 0.12604E+01 rms(broyden)= 0.12498E+01
rms(prec ) = 0.13354E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7212
1.9737 0.8338 0.7079 0.7079 0.5283 0.3671 0.3671 0.2839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22706.32374699
-Hartree energ DENC = -37392.90248640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.75664358
PAW double counting = 34665.38495171 -33996.46841762
entropy T*S EENTRO = 0.01326413
eigenvalues EBANDS = -2598.24319528
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25361867 eV
energy without entropy = -444.26688280 energy(sigma->0) = -444.25804005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.5934913E+00 (-0.2878441E+00)
number of electron 325.9999895 magnetization
augmentation part 8.9503815 magnetization
Broyden mixing:
rms(total) = 0.43803E+00 rms(broyden)= 0.42730E+00
rms(prec ) = 0.45815E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8100
1.8569 1.8569 0.8219 0.8219 0.4453 0.4453 0.3804 0.3307 0.3307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22706.32374699
-Hartree energ DENC = -37392.95255818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.75133407
PAW double counting = 34658.62174825 -33989.57182920
entropy T*S EENTRO = -0.10357029
eigenvalues EBANDS = -2597.61087322
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.66012737 eV
energy without entropy = -443.55655708 energy(sigma->0) = -443.62560394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4420951E+00 (-0.2700518E+00)
number of electron 325.9999881 magnetization
augmentation part 8.9090228 magnetization
Broyden mixing:
rms(total) = 0.10108E+01 rms(broyden)= 0.10066E+01
rms(prec ) = 0.10662E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8162
2.0103 1.2419 1.2419 0.8427 0.8427 0.4772 0.4772 0.3479 0.3479 0.3323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22706.32374699
-Hartree energ DENC = -37390.64869206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.87313937
PAW double counting = 34326.64576217 -33657.29501525
entropy T*S EENTRO = 0.00316220
eigenvalues EBANDS = -2600.88620007
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10222245 eV
energy without entropy = -444.10538465 energy(sigma->0) = -444.10327652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.4644842E+00 (-0.2042107E+00)
number of electron 325.9999908 magnetization
augmentation part 9.3235567 magnetization
Broyden mixing:
rms(total) = 0.40624E+00 rms(broyden)= 0.39411E+00
rms(prec ) = 0.46152E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8165
2.1285 1.0994 1.0994 1.0867 1.0867 0.5143 0.4652 0.4652 0.3503 0.3503
0.3350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22706.32374699
-Hartree energ DENC = -37390.46280738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.75222388
PAW double counting = 34565.57875814 -33896.11802553
entropy T*S EENTRO = -0.05853626
eigenvalues EBANDS = -2600.53497230
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.63773826 eV
energy without entropy = -443.57920200 energy(sigma->0) = -443.61822617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.1253599E+00 (-0.1712247E+00)
number of electron 325.9999897 magnetization
augmentation part 9.1370780 magnetization
Broyden mixing:
rms(total) = 0.33898E+00 rms(broyden)= 0.33170E+00
rms(prec ) = 0.35102E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8172
2.4211 1.5514 0.8378 0.8378 0.9143 0.9143 0.3497 0.3497 0.4228 0.4228
0.4592 0.3261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22706.32374699
-Hartree energ DENC = -37387.70723074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.70177819
PAW double counting = 34709.13889579 -34039.65244960
entropy T*S EENTRO = -0.03486604
eigenvalues EBANDS = -2603.41484698
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.76309818 eV
energy without entropy = -443.72823213 energy(sigma->0) = -443.75147616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.3108623E-01 (-0.1658559E-01)
number of electron 325.9999901 magnetization
augmentation part 9.2184803 magnetization
Broyden mixing:
rms(total) = 0.12924E+00 rms(broyden)= 0.12852E+00
rms(prec ) = 0.14083E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8187
2.4446 1.5207 0.8890 0.8890 0.9989 0.7868 0.7868 0.3478 0.3478 0.4632
0.4176 0.4176 0.3330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22706.32374699
-Hartree energ DENC = -37388.79822500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.83910913
PAW double counting = 34651.98409706 -33982.40616449
entropy T*S EENTRO = -0.07191889
eigenvalues EBANDS = -2602.48453094
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.73201194 eV
energy without entropy = -443.66009305 energy(sigma->0) = -443.70803898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1242771E-01 (-0.6108745E-02)
number of electron 325.9999897 magnetization
augmentation part 9.1532704 magnetization
Broyden mixing:
rms(total) = 0.13706E+00 rms(broyden)= 0.13373E+00
rms(prec ) = 0.14125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8326
2.4845 1.4046 1.4046 0.7826 0.7826 0.9438 0.7680 0.7680 0.3475 0.3475
0.4223 0.4223 0.4503 0.3284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22706.32374699
-Hartree energ DENC = -37390.38334746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98698378
PAW double counting = 34677.60486883 -34008.06009230
entropy T*S EENTRO = -0.08963417
eigenvalues EBANDS = -2601.00883953
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.74443966 eV
energy without entropy = -443.65480548 energy(sigma->0) = -443.71456160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.5995954E-02 (-0.3429665E-02)
number of electron 325.9999899 magnetization
augmentation part 9.1673287 magnetization
Broyden mixing:
rms(total) = 0.13804E+00 rms(broyden)= 0.13542E+00
rms(prec ) = 0.14355E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8840
2.3841 2.1039 1.3384 1.3384 0.8462 0.8462 0.7961 0.6436 0.6436 0.3477
0.3477 0.4170 0.4170 0.4605 0.3289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22706.32374699
-Hartree energ DENC = -37390.32992817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99922285
PAW double counting = 34764.59401324 -34095.04046267
entropy T*S EENTRO = -0.05852591
eigenvalues EBANDS = -2601.12037615
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.75043561 eV
energy without entropy = -443.69190970 energy(sigma->0) = -443.73092697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.3565383E-02 (-0.9383438E-03)
number of electron 325.9999898 magnetization
augmentation part 9.1473535 magnetization
Broyden mixing:
rms(total) = 0.29054E-01 rms(broyden)= 0.26840E-01
rms(prec ) = 0.30044E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9087
2.4470 2.4470 1.3822 1.3822 0.8569 0.8569 0.8457 0.8457 0.3477 0.3477
0.5777 0.5777 0.4192 0.4192 0.4577 0.3285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22706.32374699
-Hartree energ DENC = -37390.05060186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02557959
PAW double counting = 34719.28691933 -34049.72281055
entropy T*S EENTRO = -0.07683831
eigenvalues EBANDS = -2601.41473963
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.74687023 eV
energy without entropy = -443.67003192 energy(sigma->0) = -443.72125746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.7886611E-02 (-0.1566370E-03)
number of electron 325.9999898 magnetization
augmentation part 9.1541481 magnetization
Broyden mixing:
rms(total) = 0.29368E-01 rms(broyden)= 0.29350E-01
rms(prec ) = 0.32183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9362
2.5143 2.5143 1.4015 1.4015 0.8760 0.8760 0.9527 0.9527 0.8576 0.3477
0.3477 0.6242 0.6242 0.4179 0.4179 0.4610 0.3286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22706.32374699
-Hartree energ DENC = -37389.39541305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.00280118
PAW double counting = 34697.94854238 -34028.37294888
entropy T*S EENTRO = -0.07440405
eigenvalues EBANDS = -2602.06895561
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.75475684 eV
energy without entropy = -443.68035279 energy(sigma->0) = -443.72995549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.3874874E-02 (-0.5244160E-03)
number of electron 325.9999899 magnetization
augmentation part 9.1780997 magnetization
Broyden mixing:
rms(total) = 0.93485E-01 rms(broyden)= 0.93092E-01
rms(prec ) = 0.98623E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0076
2.9336 2.5365 2.2148 1.3040 1.3040 0.8557 0.8557 0.9136 0.9136 0.8085
0.3477 0.3477 0.5887 0.5887 0.4180 0.4180 0.4598 0.3286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22706.32374699
-Hartree energ DENC = -37388.72687481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97215786
PAW double counting = 34680.57685630 -34010.99402201
entropy T*S EENTRO = -0.06685683
eigenvalues EBANDS = -2602.72551343
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.75863171 eV
energy without entropy = -443.69177488 energy(sigma->0) = -443.73634610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.4921382E-02 (-0.4852093E-03)
number of electron 325.9999898 magnetization
augmentation part 9.1597208 magnetization
Broyden mixing:
rms(total) = 0.13779E-01 rms(broyden)= 0.10524E-01
rms(prec ) = 0.11421E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0442
3.6949 2.4475 2.4475 1.3375 1.3375 0.8577 0.8577 0.8300 0.8300 0.8522
0.8522 0.3477 0.3477 0.5872 0.5872 0.4180 0.4180 0.4601 0.3286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22706.32374699
-Hartree energ DENC = -37388.45257367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.00028651
PAW double counting = 34663.75524104 -33994.18423144
entropy T*S EENTRO = -0.07696265
eigenvalues EBANDS = -2603.00109133
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.75371033 eV
energy without entropy = -443.67674769 energy(sigma->0) = -443.72805612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.6989742E-02 (-0.9824982E-04)
number of electron 325.9999898 magnetization
augmentation part 9.1633646 magnetization
Broyden mixing:
rms(total) = 0.94545E-02 rms(broyden)= 0.88846E-02
rms(prec ) = 0.10102E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0656
3.9783 2.4375 2.4375 1.3769 1.3769 0.8589 0.8589 0.9644 0.9644 0.8846
0.8846 0.7995 0.3477 0.3477 0.5851 0.5851 0.4180 0.4180 0.4601 0.3286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22706.32374699
-Hartree energ DENC = -37388.34051727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.00065796
PAW double counting = 34660.00417293 -33990.43594317
entropy T*S EENTRO = -0.07892518
eigenvalues EBANDS = -2603.11576655
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.76070007 eV
energy without entropy = -443.68177489 energy(sigma->0) = -443.73439168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.1178110E-02 (-0.1529767E-04)
number of electron 325.9999898 magnetization
augmentation part 9.1609396 magnetization
Broyden mixing:
rms(total) = 0.67060E-02 rms(broyden)= 0.66482E-02
rms(prec ) = 0.72193E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1269
4.4819 2.6111 2.4506 1.5126 1.5126 1.2016 1.2016 0.8574 0.8574 0.8378
0.8378 0.9051 0.9051 0.3477 0.3477 0.5865 0.5865 0.4180 0.4180 0.4601
0.3286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22706.32374699
-Hartree energ DENC = -37388.25662577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.00384982
PAW double counting = 34666.12369943 -33996.55793363
entropy T*S EENTRO = -0.07882714
eigenvalues EBANDS = -2603.20166210
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.76187818 eV
energy without entropy = -443.68305104 energy(sigma->0) = -443.73560247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.5369967E-03 (-0.7966675E-05)
number of electron 325.9999898 magnetization
augmentation part 9.1613670 magnetization
Broyden mixing:
rms(total) = 0.70154E-02 rms(broyden)= 0.70127E-02
rms(prec ) = 0.76817E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1900
5.4874 2.6117 2.3666 2.3666 1.3706 1.3706 0.8582 0.8582 1.0207 1.0207
0.8725 0.8725 0.8060 0.8060 0.3477 0.3477 0.5859 0.5859 0.4180 0.4180
0.4601 0.3286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22706.32374699
-Hartree energ DENC = -37388.12782495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.00253587
PAW double counting = 34669.70309476 -34000.13849553
entropy T*S EENTRO = -0.07890275
eigenvalues EBANDS = -2603.32844377
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.76241518 eV
energy without entropy = -443.68351243 energy(sigma->0) = -443.73611426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.1961720E-03 (-0.1438788E-04)
number of electron 325.9999898 magnetization
augmentation part 9.1584740 magnetization
Broyden mixing:
rms(total) = 0.67029E-02 rms(broyden)= 0.66864E-02
rms(prec ) = 0.70129E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2725
6.6187 2.7481 2.5360 2.5360 1.4693 1.4693 1.1737 1.1737 0.8579 0.8579
1.0892 0.8338 0.8338 0.3477 0.3477 0.7891 0.7891 0.5861 0.5861 0.4180
0.4180 0.4601 0.3286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22706.32374699
-Hartree energ DENC = -37388.02431074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.00201264
PAW double counting = 34670.60248531 -34001.03696312
entropy T*S EENTRO = -0.07872163
eigenvalues EBANDS = -2603.43273501
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.76261135 eV
energy without entropy = -443.68388972 energy(sigma->0) = -443.73637081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.1305975E-03 (-0.5217276E-05)
number of electron 325.9999898 magnetization
augmentation part 9.1603048 magnetization
Broyden mixing:
rms(total) = 0.23127E-02 rms(broyden)= 0.22503E-02
rms(prec ) = 0.23930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2452
6.7147 2.7896 2.4456 2.4456 1.5139 1.5139 1.2222 1.1043 1.1043 0.8578
0.8578 0.8330 0.8330 0.8124 0.8124 0.3477 0.3477 0.5862 0.5862 0.4180
0.4180 0.3286 0.4601 0.5318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22706.32374699
-Hartree energ DENC = -37387.91979436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99827688
PAW double counting = 34669.83413043 -34000.26667718
entropy T*S EENTRO = -0.07834606
eigenvalues EBANDS = -2603.53595286
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.76274195 eV
energy without entropy = -443.68439589 energy(sigma->0) = -443.73662660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.5294261E-04 (-0.5625844E-06)
number of electron 325.9999898 magnetization
augmentation part 9.1600958 magnetization
Broyden mixing:
rms(total) = 0.12780E-02 rms(broyden)= 0.12648E-02
rms(prec ) = 0.13263E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2724
6.9281 2.9176 2.6439 1.7768 1.5071 1.5071 1.3808 1.3808 0.8578 0.8578
1.1598 1.1598 1.0455 0.8409 0.8409 0.3477 0.3477 0.5861 0.5861 0.4180
0.4180 0.3286 0.4601 0.7656 0.7464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22706.32374699
-Hartree energ DENC = -37387.90449949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99809041
PAW double counting = 34669.61519912 -34000.04794582
entropy T*S EENTRO = -0.07824666
eigenvalues EBANDS = -2603.55101364
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.76279489 eV
energy without entropy = -443.68454823 energy(sigma->0) = -443.73671267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.3392811E-04 (-0.5063222E-06)
number of electron 325.9999898 magnetization
augmentation part 9.1601439 magnetization
Broyden mixing:
rms(total) = 0.76360E-03 rms(broyden)= 0.72162E-03
rms(prec ) = 0.77079E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2991
7.2254 3.1498 2.4145 2.4145 1.7474 1.7474 1.3740 1.3740 0.8578 0.8578
1.0661 1.0661 0.3477 0.3477 0.8377 0.8377 0.9214 0.9214 0.5861 0.5861
0.4180 0.4180 0.3286 0.4601 0.7361 0.7361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22706.32374699
-Hartree energ DENC = -37387.89492576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99841787
PAW double counting = 34670.60358325 -34001.03688969
entropy T*S EENTRO = -0.07807002
eigenvalues EBANDS = -2603.56056567
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.76282882 eV
energy without entropy = -443.68475880 energy(sigma->0) = -443.73680548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.2263745E-04 (-0.1626159E-06)
number of electron 325.9999898 magnetization
augmentation part 9.1601050 magnetization
Broyden mixing:
rms(total) = 0.34827E-03 rms(broyden)= 0.34774E-03
rms(prec ) = 0.37575E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2974
7.3235 3.3791 2.4547 2.2975 1.6414 1.6414 1.4442 1.4442 1.0861 1.0861
0.8578 0.8578 0.3477 0.3477 1.0509 0.8446 0.8446 0.8911 0.8911 0.5861
0.5861 0.4180 0.4180 0.3286 0.4601 0.7509 0.7509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22706.32374699
-Hartree energ DENC = -37387.87758950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99827265
PAW double counting = 34670.54455607 -34000.97762035
entropy T*S EENTRO = -0.07811958
eigenvalues EBANDS = -2603.57797194
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.76285146 eV
energy without entropy = -443.68473188 energy(sigma->0) = -443.73681160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1043449E-04 (-0.8612368E-07)
number of electron 325.9999898 magnetization
augmentation part 9.1600947 magnetization
Broyden mixing:
rms(total) = 0.79377E-03 rms(broyden)= 0.79024E-03
rms(prec ) = 0.84545E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3278
7.4259 3.4924 2.6064 2.0725 2.0725 1.5105 1.5105 1.3348 1.3348 1.4787
0.8578 0.8578 1.1041 1.1041 0.3477 0.3477 0.8392 0.8392 0.8865 0.8865
0.5861 0.5861 0.4180 0.4180 0.3286 0.4601 0.7361 0.7361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22706.32374699
-Hartree energ DENC = -37387.86404557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99808233
PAW double counting = 34670.63338499 -34001.06627212
entropy T*S EENTRO = -0.07803802
eigenvalues EBANDS = -2603.59159470
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.76286189 eV
energy without entropy = -443.68482388 energy(sigma->0) = -443.73684922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.7244118E-05 (-0.1123603E-06)
number of electron 325.9999898 magnetization
augmentation part 9.1600947 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22706.32374699
-Hartree energ DENC = -37387.85446623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99814888
PAW double counting = 34670.66339096 -34001.09623176
entropy T*S EENTRO = -0.07804335
eigenvalues EBANDS = -2603.60128883
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.76286914 eV
energy without entropy = -443.68482579 energy(sigma->0) = -443.73685469
--------------------------------------------------------------------------------------------------------
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 -89.8579 2 -89.8868 3 -89.8576 4 -89.8649 5 -90.0028
6 -90.0011 7 -89.7306 8 -90.1992 9 -89.7376 10 -90.1915
11 -90.6212 12 -89.8321 13 -89.8701 14 -89.8399 15 -89.9144
16 -89.9901 17 -89.9925 18 -89.8383 19 -90.1866 20 -89.8400
21 -90.1947 22 -89.8558 23 -89.8988 24 -89.8571 25 -89.8533
26 -90.0915 27 -89.9994 28 -89.7047 29 -90.2009 30 -89.7233
31 -90.1935 32 -89.8352 33 -89.8710 34 -89.8392 35 -89.9132
36 -89.9535 37 -90.1277 38 -89.8662 39 -90.1857 40 -89.8822
41 -90.1975 42 -90.5241 43 -76.5822 44 -76.8128 45 -76.9725
46 -76.9769 47 -76.7197 48 -76.4624 49 -76.9754 50 -76.9742
51 -76.5256 52 -76.7752 53 -76.9691 54 -76.9758 55 -76.7765
56 -76.6742 57 -76.9768 58 -76.9710 59 -40.0125 60 -40.2783
61 -40.3113 62 -39.9200 63 -40.0906 64 -40.3077 65 -40.2819
66 -40.3365 67 -39.9202 68 -40.2864 69 -40.3078 70 -39.9293
71 -40.3096 72 -40.2781 73 -36.5267 74 -68.5742 75 -80.8375
76 -80.5563 77 -80.5209 78 -81.0141 79 -77.6618 80 -78.0447
E-fermi : -0.9002 XC(G=0): -5.5449 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2515 2.00000
2 -25.1364 2.00000
3 -24.6218 2.00000
4 -24.5578 2.00000
5 -21.7158 2.00000
6 -21.6726 2.00000
7 -21.5899 2.00000
8 -21.5528 2.00000
9 -21.1850 2.00000
10 -21.1845 2.00000
11 -21.1814 2.00000
12 -21.1784 2.00000
13 -21.0221 2.00000
14 -20.9764 2.00000
15 -20.8145 2.00000
16 -20.7451 2.00000
17 -20.7018 2.00000
18 -20.6841 2.00000
19 -20.6342 2.00000
20 -20.5787 2.00000
21 -20.5459 2.00000
22 -20.4245 2.00000
23 -15.6028 2.00000
24 -12.3748 2.00000
25 -11.6910 2.00000
26 -11.3758 2.00000
27 -11.3004 2.00000
28 -10.9521 2.00000
29 -10.9351 2.00000
30 -10.7439 2.00000
31 -10.6219 2.00000
32 -10.4427 2.00000
33 -10.4282 2.00000
34 -10.3190 2.00000
35 -10.3113 2.00000
36 -10.2134 2.00000
37 -10.1991 2.00000
38 -10.0919 2.00000
39 -10.0563 2.00000
40 -10.0477 2.00000
41 -9.7259 2.00000
42 -9.6829 2.00000
43 -9.6453 2.00000
44 -9.6281 2.00000
45 -9.5014 2.00000
46 -9.3791 2.00000
47 -9.3094 2.00000
48 -9.1663 2.00000
49 -9.0870 2.00000
50 -8.8809 2.00000
51 -8.8589 2.00000
52 -8.7174 2.00000
53 -8.6830 2.00000
54 -8.4846 2.00000
55 -8.3451 2.00000
56 -8.1345 2.00000
57 -8.0909 2.00000
58 -7.9711 2.00000
59 -7.8186 2.00000
60 -7.8023 2.00000
61 -7.6882 2.00000
62 -7.6420 2.00000
63 -7.5914 2.00000
64 -7.5065 2.00000
65 -7.1449 2.00000
66 -7.0850 2.00000
67 -7.0345 2.00000
68 -7.0121 2.00000
69 -6.9557 2.00000
70 -6.9280 2.00000
71 -6.8788 2.00000
72 -6.8523 2.00000
73 -6.7834 2.00000
74 -6.7015 2.00000
75 -6.6648 2.00000
76 -6.5504 2.00000
77 -6.4371 2.00000
78 -6.3318 2.00000
79 -6.3011 2.00000
80 -6.2389 2.00000
81 -5.9882 2.00000
82 -5.8562 2.00000
83 -5.8128 2.00000
84 -5.7678 2.00000
85 -5.7278 2.00000
86 -5.7077 2.00000
87 -5.6582 2.00000
88 -5.6275 2.00000
89 -5.5663 2.00000
90 -5.5309 2.00000
91 -5.3716 2.00000
92 -5.3520 2.00000
93 -5.2299 2.00000
94 -5.1601 2.00000
95 -5.0723 2.00000
96 -5.0103 2.00000
97 -4.9992 2.00000
98 -4.9977 2.00000
99 -4.9436 2.00000
100 -4.8962 2.00000
101 -4.7892 2.00000
102 -4.7642 2.00000
103 -4.7121 2.00000
104 -4.7043 2.00000
105 -4.6956 2.00000
106 -4.6449 2.00000
107 -4.6380 2.00000
108 -4.5736 2.00000
109 -4.5536 2.00000
110 -4.5149 2.00000
111 -4.4713 2.00000
112 -4.4651 2.00000
113 -4.4137 2.00000
114 -4.4034 2.00000
115 -4.3835 2.00000
116 -4.2325 2.00000
117 -4.1946 2.00000
118 -4.1299 2.00000
119 -4.1230 2.00000
120 -4.0806 2.00000
121 -4.0490 2.00000
122 -4.0010 2.00000
123 -3.7734 2.00000
124 -3.7378 2.00000
125 -3.7312 2.00000
126 -3.7136 2.00000
127 -3.6123 2.00000
128 -3.5463 2.00000
129 -3.5037 2.00000
130 -3.4853 2.00000
131 -3.4589 2.00000
132 -3.4521 2.00000
133 -3.2292 2.00000
134 -3.2056 2.00000
135 -3.1635 2.00000
136 -2.7453 2.00000
137 -2.6508 2.00000
138 -2.6373 2.00000
139 -2.5622 2.00000
140 -2.4681 2.00000
141 -2.3408 2.00000
142 -2.3306 2.00000
143 -2.3260 2.00000
144 -2.3076 2.00000
145 -2.2587 2.00000
146 -2.2466 2.00000
147 -2.2332 2.00000
148 -2.1883 2.00000
149 -2.1590 2.00000
150 -2.1144 2.00000
151 -2.0887 2.00000
152 -1.9840 2.00000
153 -1.9716 2.00000
154 -1.9569 2.00000
155 -1.8240 2.00000
156 -1.7504 2.00000
157 -1.6522 2.00000
158 -1.5447 2.00005
159 -1.4540 2.00064
160 -1.2060 2.05269
161 -0.9912 1.68892
162 -0.9747 1.58494
163 -0.8978 0.97972
164 -0.6653 -0.07008
165 0.2940 -0.00000
166 0.6191 -0.00000
167 0.6271 -0.00000
168 0.6883 -0.00000
169 0.6931 -0.00000
170 0.6974 -0.00000
171 0.8710 -0.00000
172 0.8984 -0.00000
173 0.9486 -0.00000
174 0.9822 -0.00000
175 1.0442 -0.00000
176 1.1928 -0.00000
177 1.2132 -0.00000
178 1.3592 -0.00000
179 1.5392 -0.00000
180 1.5835 -0.00000
181 1.6889 -0.00000
182 1.6960 -0.00000
183 2.0599 -0.00000
184 2.0676 -0.00000
185 2.1291 -0.00000
186 2.2042 -0.00000
187 2.2321 -0.00000
188 2.2639 -0.00000
189 2.3881 -0.00000
190 2.4224 -0.00000
191 2.4506 -0.00000
192 2.4716 -0.00000
193 2.5025 -0.00000
194 2.5347 -0.00000
195 2.5509 -0.00000
196 2.7948 -0.00000
197 2.7996 -0.00000
198 2.8689 -0.00000
199 2.9771 -0.00000
200 3.1379 -0.00000
201 3.1609 -0.00000
202 3.1702 -0.00000
203 3.1799 -0.00000
204 3.1885 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2497 2.00000
2 -25.1370 2.00000
3 -24.6211 2.00000
4 -24.5573 2.00000
5 -21.5586 2.00000
6 -21.5570 2.00000
7 -21.5523 2.00000
8 -21.5256 2.00000
9 -21.5239 2.00000
10 -21.4327 2.00000
11 -21.3983 2.00000
12 -20.8657 2.00000
13 -20.8638 2.00000
14 -20.8258 2.00000
15 -20.8232 2.00000
16 -20.8111 2.00000
17 -20.7068 2.00000
18 -20.6335 2.00000
19 -20.6261 2.00000
20 -20.5888 2.00000
21 -20.5659 2.00000
22 -20.5208 2.00000
23 -15.6020 2.00000
24 -11.8458 2.00000
25 -11.8414 2.00000
26 -11.2143 2.00000
27 -11.2043 2.00000
28 -10.9902 2.00000
29 -10.9524 2.00000
30 -10.8388 2.00000
31 -10.8331 2.00000
32 -10.7434 2.00000
33 -10.6402 2.00000
34 -10.5511 2.00000
35 -10.5336 2.00000
36 -10.3581 2.00000
37 -10.3094 2.00000
38 -10.2989 2.00000
39 -10.2634 2.00000
40 -9.7468 2.00000
41 -9.7230 2.00000
42 -9.6999 2.00000
43 -9.5885 2.00000
44 -9.5725 2.00000
45 -9.4466 2.00000
46 -9.4015 2.00000
47 -9.3983 2.00000
48 -9.3844 2.00000
49 -9.3284 2.00000
50 -8.7110 2.00000
51 -8.6845 2.00000
52 -8.6649 2.00000
53 -8.4735 2.00000
54 -8.4660 2.00000
55 -8.3774 2.00000
56 -8.2803 2.00000
57 -8.0718 2.00000
58 -7.9518 2.00000
59 -7.7904 2.00000
60 -7.5503 2.00000
61 -7.5416 2.00000
62 -7.4853 2.00000
63 -7.4361 2.00000
64 -7.3564 2.00000
65 -7.2801 2.00000
66 -7.1410 2.00000
67 -6.9510 2.00000
68 -6.8883 2.00000
69 -6.8443 2.00000
70 -6.7897 2.00000
71 -6.6768 2.00000
72 -6.6421 2.00000
73 -6.4865 2.00000
74 -6.3801 2.00000
75 -6.3596 2.00000
76 -6.0851 2.00000
77 -6.0393 2.00000
78 -5.9868 2.00000
79 -5.9408 2.00000
80 -5.8869 2.00000
81 -5.8545 2.00000
82 -5.8230 2.00000
83 -5.7514 2.00000
84 -5.6896 2.00000
85 -5.6446 2.00000
86 -5.6120 2.00000
87 -5.5157 2.00000
88 -5.4614 2.00000
89 -5.4327 2.00000
90 -5.4009 2.00000
91 -5.3763 2.00000
92 -5.3512 2.00000
93 -5.2890 2.00000
94 -5.2604 2.00000
95 -5.1980 2.00000
96 -5.1541 2.00000
97 -5.0268 2.00000
98 -5.0085 2.00000
99 -4.9862 2.00000
100 -4.9640 2.00000
101 -4.9419 2.00000
102 -4.9101 2.00000
103 -4.8860 2.00000
104 -4.8605 2.00000
105 -4.7723 2.00000
106 -4.7072 2.00000
107 -4.6909 2.00000
108 -4.6412 2.00000
109 -4.5835 2.00000
110 -4.5676 2.00000
111 -4.5152 2.00000
112 -4.4880 2.00000
113 -4.4625 2.00000
114 -4.3486 2.00000
115 -4.3329 2.00000
116 -4.2932 2.00000
117 -4.2681 2.00000
118 -4.2069 2.00000
119 -4.1952 2.00000
120 -4.0678 2.00000
121 -4.0567 2.00000
122 -3.9799 2.00000
123 -3.9436 2.00000
124 -3.9112 2.00000
125 -3.8462 2.00000
126 -3.8304 2.00000
127 -3.8175 2.00000
128 -3.6892 2.00000
129 -3.6516 2.00000
130 -3.4547 2.00000
131 -3.4310 2.00000
132 -3.3698 2.00000
133 -3.3475 2.00000
134 -3.2749 2.00000
135 -3.2638 2.00000
136 -3.2120 2.00000
137 -3.1039 2.00000
138 -3.0930 2.00000
139 -3.0900 2.00000
140 -3.0295 2.00000
141 -2.9094 2.00000
142 -2.8770 2.00000
143 -2.7440 2.00000
144 -2.6797 2.00000
145 -2.6343 2.00000
146 -2.3431 2.00000
147 -2.3393 2.00000
148 -2.2440 2.00000
149 -2.2310 2.00000
150 -2.1896 2.00000
151 -2.1614 2.00000
152 -2.1086 2.00000
153 -2.0633 2.00000
154 -2.0494 2.00000
155 -2.0142 2.00000
156 -1.9315 2.00000
157 -1.9121 2.00000
158 -1.8558 2.00000
159 -1.8425 2.00000
160 -1.7097 2.00000
161 -1.6975 2.00000
162 -1.5422 2.00006
163 -0.9814 1.62819
164 -0.9041 1.03323
165 0.3640 -0.00000
166 0.3769 -0.00000
167 0.8335 -0.00000
168 0.8388 -0.00000
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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 33089.29149-27838.35642 32136.90416 76.21799 -55.29615 -47.37836
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Total -4.5488312 -22.3115106 -19.2357667 -0.1062770 0.5513475 -2.6295699
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VOLUME and BASIS-vectors are now :
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0.261E+02 0.624E+03 0.507E+02 -.499E+02 -.645E+03 -.571E+02 0.238E+02 0.210E+02 0.640E+01 0.205E-03 -.998E-03 0.840E-04
0.260E+02 0.620E+03 -.505E+02 -.497E+02 -.641E+03 0.564E+02 0.237E+02 0.207E+02 -.595E+01 0.237E-04 -.721E-03 0.261E-03
0.404E+02 -.862E+02 0.311E+02 -.456E+02 0.872E+02 -.355E+02 0.511E+01 -.953E+00 0.449E+01 -.923E-04 0.519E-03 -.178E-05
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0.413E+02 -.852E+02 -.290E+02 -.464E+02 0.862E+02 0.335E+02 0.508E+01 -.106E+01 -.444E+01 0.170E-03 0.542E-03 -.412E-04
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0.373E+02 -.826E+02 0.294E+02 -.424E+02 0.835E+02 -.337E+02 0.512E+01 -.954E+00 0.438E+01 -.131E-03 0.583E-03 -.326E-04
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-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.874E+00 0.470E+01 0.110E-03 -.184E-03 -.124E-03
0.344E+02 -.845E+02 -.333E+02 -.394E+02 0.855E+02 0.377E+02 0.501E+01 -.953E+00 -.444E+01 0.940E-04 0.547E-03 -.543E-04
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.531E+01 0.868E+00 -.470E+01 0.101E-04 -.195E-03 -.264E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.528E+01 0.844E+00 0.466E+01 -.215E-04 -.996E-04 0.641E-04
0.131E+02 -.810E+02 -.147E+02 -.132E+02 0.806E+02 0.146E+02 -.351E+00 0.208E+01 0.632E+00 0.136E-02 -.513E-02 -.174E-02
0.244E+02 -.469E+03 -.393E+02 -.275E+02 0.480E+03 0.421E+02 0.318E+01 -.111E+02 -.309E+01 0.416E-02 -.532E-03 -.460E-02
-.211E+03 -.754E+03 -.716E+02 0.253E+03 0.768E+03 0.645E+02 -.425E+02 -.144E+02 0.707E+01 -.597E-02 0.234E-02 -.452E-02
0.340E+01 -.752E+03 0.349E+03 0.183E+01 0.770E+03 -.394E+03 -.521E+01 -.188E+02 0.452E+02 0.312E-02 0.279E-02 0.833E-02
0.489E+02 -.780E+03 -.334E+03 -.608E+02 0.797E+03 0.377E+03 0.120E+02 -.171E+02 -.434E+02 -.139E-02 0.156E-03 -.849E-02
0.193E+03 -.738E+03 0.328E+02 -.232E+03 0.749E+03 -.231E+02 0.382E+02 -.114E+02 -.984E+01 0.541E-02 0.260E-02 0.230E-02
0.900E+02 -.865E+03 -.131E+03 -.929E+02 0.896E+03 0.135E+03 0.264E+01 -.316E+02 -.407E+01 0.317E-02 -.106E-01 -.457E-02
-.176E+03 -.811E+03 0.243E+03 0.179E+03 0.816E+03 -.246E+03 -.274E+01 -.589E+01 0.305E+01 -.589E-03 -.138E-01 0.247E-02
-----------------------------------------------------------------------------------------------
-.809E+02 0.400E+02 0.212E+02 0.114E-12 0.148E-11 -.227E-12 0.809E+02 -.400E+02 -.211E+02 0.102E-01 0.429E-01 -.114E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50161 7.77933 0.68169 -0.002410 0.001656 0.003336
6.50505 9.75437 4.81877 -0.009555 0.000330 -0.012980
0.75346 7.77629 2.09145 -0.000362 -0.002350 -0.005387
0.75533 9.70458 3.44387 -0.003048 -0.003768 0.011027
6.56350 13.71483 4.72938 -0.042300 -0.043435 0.010505
0.79050 13.60838 3.32645 0.015639 -0.001227 0.033040
6.49903 11.60987 0.71275 0.018169 -0.022662 -0.004129
6.47419 5.80802 4.79150 0.004218 0.003027 0.001138
0.75985 11.60765 2.08792 0.004689 0.003765 -0.002565
0.72627 5.78974 3.40258 0.002920 0.000055 -0.000525
2.58553 16.67454 5.68736 0.008106 -0.094907 0.241429
6.50364 7.79316 6.11733 0.002677 -0.002494 0.006101
6.50720 9.71893 10.17711 0.000318 -0.007918 -0.011302
0.75529 7.80660 7.52062 0.002920 -0.013151 -0.003589
0.76300 9.78621 8.80373 -0.003708 -0.025295 0.024156
6.50775 13.59771 10.29526 0.011157 0.029973 -0.060250
0.75563 13.69678 8.93043 0.046787 0.056336 -0.064818
6.51581 11.75197 6.08816 -0.007713 0.006251 -0.011719
6.47465 5.78824 10.21620 0.004556 0.002313 -0.002087
0.76153 11.76515 7.49738 -0.010576 0.115981 0.087359
0.72760 5.81214 8.83118 0.004574 -0.004339 -0.001379
2.66939 7.77895 0.68264 0.002232 -0.002069 -0.000675
2.67554 9.74389 4.81238 0.002081 0.022510 -0.007332
4.58571 7.78040 2.09046 0.001171 -0.000523 -0.000696
4.59262 9.70938 3.44319 0.001727 -0.027489 0.018330
2.70707 13.66177 4.69939 0.051919 0.220631 0.121461
4.64474 13.64579 3.35035 -0.013870 -0.014843 0.003364
2.68981 11.60733 0.72502 -0.004610 0.001937 -0.010745
2.64260 5.80199 4.79029 0.004751 0.002689 0.001120
4.60188 11.63124 2.11843 0.006579 -0.042274 -0.036369
4.55864 5.79269 3.40200 0.003413 0.004102 -0.001216
2.66904 7.78649 6.11662 0.003281 -0.001718 0.001887
2.67941 9.71969 10.18133 -0.003508 0.000451 -0.000715
4.58618 7.79824 7.51540 0.001714 -0.003767 -0.004129
4.59281 9.77187 8.80180 0.000255 0.007786 0.010089
2.68245 13.59251 10.30886 -0.091265 -0.015264 -0.023999
4.58299 13.67833 8.91690 -0.057615 0.010410 -0.023801
2.68270 11.73071 6.09787 -0.015990 0.070694 -0.013876
2.64276 5.78800 10.21732 0.003409 0.001292 -0.001140
4.60020 11.75652 7.49931 0.000662 0.022899 0.032113
4.55833 5.80751 8.83107 0.004908 -0.001052 -0.002066
4.61669 16.71872 8.03752 -0.265914 0.188385 -0.268523
2.71002 15.01992 5.64411 0.056912 0.310306 -0.118193
0.85890 14.92983 2.29005 -0.010090 0.023214 -0.012199
2.55858 4.50433 5.86432 -0.001438 -0.001776 -0.000233
0.64106 4.48206 2.34046 -0.003416 -0.004112 -0.001069
2.77293 14.91346 0.50162 0.035615 0.004977 0.023627
0.95033 15.15362 8.20646 -0.541327 0.962713 -0.500640
2.55761 4.48330 0.44562 -0.002686 -0.004471 -0.000893
0.64340 4.52624 7.74328 -0.002661 -0.008359 -0.002756
6.53870 15.04906 5.70368 0.025595 0.011674 0.015543
4.71022 14.93729 2.27868 -0.015232 0.008303 0.018953
6.38929 4.51220 5.86779 -0.002496 -0.001896 -0.001175
4.47498 4.48554 2.33921 -0.003046 -0.002461 0.000817
6.60729 14.92823 0.47767 -0.035069 0.014265 0.049263
4.54276 15.07512 8.04852 0.057378 0.100949 0.042401
6.39033 4.48394 0.44495 -0.002972 -0.002006 -0.001165
4.47368 4.51971 7.74542 -0.001970 -0.005656 -0.001014
0.09445 15.03376 1.63809 -0.003482 -0.003205 0.000272
7.14972 4.42709 6.51966 0.005113 -0.002381 0.000029
1.39980 4.39127 1.68922 0.004477 -0.002984 -0.002863
2.00857 15.03315 1.15188 0.006847 0.002948 -0.012813
0.31150 15.84887 7.86084 0.595903 -1.069949 0.615040
7.14844 4.39420 1.09739 0.004589 -0.004002 -0.000544
1.40522 4.43489 7.09400 0.003880 -0.005180 -0.002760
7.24209 15.73374 5.67976 -0.065389 0.014499 -0.096511
3.93567 15.04191 1.63545 0.001322 -0.002367 0.037238
3.31795 4.41846 6.51691 0.006787 -0.002011 0.000141
5.23314 4.39481 1.68708 0.004377 -0.001846 -0.000971
5.84473 15.03397 1.13561 0.002451 0.039114 0.000002
3.31654 4.39341 1.09686 0.003402 -0.002508 0.000912
5.23499 4.43226 7.09484 0.005039 -0.005813 -0.002456
3.41161 18.76330 7.01312 -0.431315 1.689036 0.585988
3.54584 17.39762 6.89336 0.084619 -0.571310 -0.306022
6.15734 17.10344 7.81339 -0.007834 -0.037456 0.018993
2.72914 17.20715 4.19444 0.026859 -0.127858 0.107477
4.23967 17.23816 9.50028 0.092292 -0.070604 -0.048736
1.01179 16.91842 6.04393 0.095872 0.019420 -0.157422
3.27349 19.85636 7.22587 -0.264588 -1.046332 0.335587
4.42037 18.89991 5.59164 0.593295 -0.657802 -0.612290
-----------------------------------------------------------------------------------
total drift: 0.002624 -0.010985 0.053824
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.7628691356 eV
energy without entropy= -443.6848257882 energy(sigma->0) = -443.73685469
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.724 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 0.704 0.923 0.165 1.793
6 0.710 0.928 0.153 1.791
7 0.726 0.940 0.060 1.725
8 0.706 0.915 0.148 1.770
9 0.726 0.939 0.059 1.724
10 0.706 0.917 0.149 1.772
11 0.623 0.928 0.459 2.010
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.706
15 0.724 0.922 0.060 1.706
16 0.712 0.927 0.153 1.791
17 0.705 0.917 0.172 1.793
18 0.726 0.920 0.056 1.701
19 0.706 0.917 0.149 1.773
20 0.727 0.916 0.055 1.697
21 0.706 0.915 0.149 1.771
22 0.725 0.925 0.057 1.706
23 0.723 0.927 0.061 1.711
24 0.725 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.704 0.914 0.165 1.784
27 0.710 0.922 0.152 1.785
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.149 1.770
30 0.726 0.938 0.059 1.724
31 0.706 0.916 0.149 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.708
35 0.723 0.924 0.060 1.707
36 0.711 0.925 0.153 1.789
37 0.704 0.915 0.168 1.787
38 0.725 0.920 0.056 1.701
39 0.706 0.917 0.149 1.773
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.149 1.771
42 0.624 0.943 0.476 2.043
43 1.237 2.959 0.005 4.201
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.189
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.238 2.944 0.008 4.190
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.943 0.010 4.197
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.248 2.934 0.009 4.191
56 1.237 2.967 0.005 4.209
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 0.137 0.005 0.000 0.142
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
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 0.108 0.005 0.000 0.113
74 0.997 2.105 0.007 3.108
75 1.473 3.752 0.005 5.230
76 1.476 3.746 0.006 5.228
77 1.475 3.747 0.006 5.228
78 1.471 3.753 0.005 5.229
79 1.480 3.677 0.004 5.161
80 1.497 3.577 0.001 5.076
--------------------------------------------------
tot 61.79 110.28 4.99 177.06
total amount of memory used by VASP MPI-rank0 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 826.427
User time (sec): 824.083
System time (sec): 2.344
Elapsed time (sec): 826.576
Maximum memory used (kb): 1601812.
Average memory used (kb): N/A
Minor page faults: 190460
Major page faults: 0
Voluntary context switches: 9517