./iterations/neb0_image03_iter46_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 18:31:37
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 4 2.36 25 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 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.104 0.538 0.308- 44 1.68 9 2.36 26 2.36 5 2.36
7 0.850 0.459 0.065- 13 2.34 16 2.36 9 2.37 30 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.332 0.657 0.530- 76 1.60 78 1.63 43 1.64 74 1.67
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 1 2.36 35 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 12 2.37 32 2.37 21 2.39
15 0.100 0.386 0.812- 33 2.36 13 2.36 14 2.36 20 2.38
16 0.850 0.538 0.949- 55 1.68 17 2.36 7 2.36 37 2.36
17 0.101 0.542 0.823- 48 1.64 36 2.35 16 2.36 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.40
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 0.445- 32 2.36 4 2.36 25 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 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.540 0.434- 43 1.65 27 2.36 6 2.36 38 2.38
27 0.606 0.538 0.309- 52 1.68 26 2.36 30 2.36 5 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.194- 25 2.34 27 2.36 28 2.37 7 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.348 0.537 0.951- 47 1.68 28 2.34 37 2.35 17 2.35
37 0.597 0.540 0.824- 56 1.64 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.563- 23 2.37 26 2.38 40 2.38 20 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.37 34 2.39
42 0.597 0.659 0.743- 77 1.60 75 1.61 56 1.63 74 1.67
43 0.356 0.593 0.522- 11 1.64 26 1.65
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.68
48 0.130 0.599 0.754- 63 0.98 17 1.64
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.854 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.212- 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 0.590 0.045- 70 1.01 16 1.68
56 0.595 0.594 0.743- 42 1.63 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 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 0.263 0.594 0.106- 47 1.01
63 0.032 0.622 0.734- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.184 0.175 0.655- 50 1.01
66 0.942 0.622 0.520- 51 0.98
67 0.513 0.594 0.152- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.441 0.726 0.650- 74 1.09
74 0.452 0.683 0.643- 73 1.09 42 1.67 11 1.67
75 0.797 0.675 0.721- 42 1.61
76 0.362 0.680 0.393- 11 1.60
77 0.560 0.680 0.880- 42 1.60
78 0.124 0.668 0.549- 11 1.63
79 0.451 0.784 0.644-
80 0.578 0.767 0.514-
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)
0.848374530 0.307107220 0.063001760
0.848886730 0.385152690 0.444805530
0.098356470 0.307016480 0.192938620
0.098642960 0.383191380 0.317824420
0.855701650 0.541224510 0.436670920
0.103790530 0.537614490 0.307770800
0.849853250 0.458762780 0.064735450
0.845062970 0.229352520 0.442165670
0.099812980 0.458536750 0.193262420
0.094925150 0.228588630 0.313919470
0.331613750 0.657238360 0.529615010
0.848818160 0.307687970 0.564561910
0.849103040 0.383651040 0.939138200
0.098863310 0.308190140 0.693811280
0.099560840 0.386474550 0.812354470
0.849698230 0.537609380 0.948538520
0.101172240 0.542118080 0.823225420
0.850174640 0.464069830 0.562534390
0.845051910 0.228535130 0.942702480
0.099127780 0.465471950 0.693436570
0.095147010 0.229385710 0.814883850
0.348401590 0.307094230 0.063030470
0.348814580 0.385361450 0.444711760
0.598380990 0.307071330 0.192871690
0.599038060 0.383210020 0.317857190
0.354638580 0.539975600 0.433739390
0.606039140 0.538454070 0.308677780
0.350354270 0.458392950 0.066278480
0.345046680 0.229154440 0.442015670
0.600832900 0.458991540 0.194344770
0.595082760 0.228709210 0.313950710
0.348614440 0.307663780 0.564264170
0.349502440 0.383712310 0.939594370
0.598604970 0.307944090 0.693568800
0.599077280 0.385919460 0.812139950
0.348382110 0.536692070 0.951203420
0.596704390 0.539563790 0.824142190
0.349122100 0.464198550 0.562815200
0.345106920 0.228498660 0.942771370
0.599651990 0.464324200 0.692321670
0.595075230 0.229283280 0.814791530
0.596623950 0.658949610 0.743170340
0.356280290 0.593183890 0.521750980
0.111481050 0.589698520 0.211693140
0.334048060 0.177845700 0.541123860
0.083733220 0.176875490 0.215968870
0.362720140 0.588686180 0.046721480
0.129864450 0.599015910 0.753640010
0.333860730 0.176921770 0.041077350
0.084064670 0.178547320 0.714483510
0.853553270 0.593822790 0.526476510
0.614181110 0.590054060 0.211567990
0.833872800 0.178103870 0.541400890
0.584043110 0.177035820 0.215916740
0.861591440 0.589578860 0.044774390
0.595024320 0.594439090 0.743345270
0.833983160 0.176961600 0.040995970
0.583949860 0.178335420 0.714719510
0.011816590 0.593347510 0.151218150
0.933151810 0.174783470 0.601540750
0.182767280 0.173367410 0.155843280
0.262580590 0.593646480 0.106042180
0.031512540 0.622302280 0.734086330
0.932963710 0.173469110 0.101188390
0.183510300 0.175033490 0.654524400
0.942063620 0.621806760 0.520427350
0.513288030 0.593869150 0.152170430
0.433241160 0.174464940 0.601296420
0.683010160 0.173533790 0.155738080
0.761978300 0.594127700 0.105001170
0.432881570 0.173464480 0.101227510
0.683303900 0.174933170 0.654653370
0.441475540 0.726406790 0.649570810
0.452253580 0.683457370 0.642808460
0.797141660 0.675020840 0.720519780
0.362074690 0.679655070 0.393483800
0.560351780 0.680104370 0.879627280
0.124499130 0.668264270 0.549137290
0.451085660 0.783528160 0.643873850
0.578005830 0.766597190 0.514457750
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)
0.84837453 0.30710722 0.06300176
0.84888673 0.38515269 0.44480553
0.09835647 0.30701648 0.19293862
0.09864296 0.38319138 0.31782442
0.85570165 0.54122451 0.43667092
0.10379053 0.53761449 0.30777080
0.84985325 0.45876278 0.06473545
0.84506297 0.22935252 0.44216567
0.09981298 0.45853675 0.19326242
0.09492515 0.22858863 0.31391947
0.33161375 0.65723836 0.52961501
0.84881816 0.30768797 0.56456191
0.84910304 0.38365104 0.93913820
0.09886331 0.30819014 0.69381128
0.09956084 0.38647455 0.81235447
0.84969823 0.53760938 0.94853852
0.10117224 0.54211808 0.82322542
0.85017464 0.46406983 0.56253439
0.84505191 0.22853513 0.94270248
0.09912778 0.46547195 0.69343657
0.09514701 0.22938571 0.81488385
0.34840159 0.30709423 0.06303047
0.34881458 0.38536145 0.44471176
0.59838099 0.30707133 0.19287169
0.59903806 0.38321002 0.31785719
0.35463858 0.53997560 0.43373939
0.60603914 0.53845407 0.30867778
0.35035427 0.45839295 0.06627848
0.34504668 0.22915444 0.44201567
0.60083290 0.45899154 0.19434477
0.59508276 0.22870921 0.31395071
0.34861444 0.30766378 0.56426417
0.34950244 0.38371231 0.93959437
0.59860497 0.30794409 0.69356880
0.59907728 0.38591946 0.81213995
0.34838211 0.53669207 0.95120342
0.59670439 0.53956379 0.82414219
0.34912210 0.46419855 0.56281520
0.34510692 0.22849866 0.94277137
0.59965199 0.46432420 0.69232167
0.59507523 0.22928328 0.81479153
0.59662395 0.65894961 0.74317034
0.35628029 0.59318389 0.52175098
0.11148105 0.58969852 0.21169314
0.33404806 0.17784570 0.54112386
0.08373322 0.17687549 0.21596887
0.36272014 0.58868618 0.04672148
0.12986445 0.59901591 0.75364001
0.33386073 0.17692177 0.04107735
0.08406467 0.17854732 0.71448351
0.85355327 0.59382279 0.52647651
0.61418111 0.59005406 0.21156799
0.83387280 0.17810387 0.54140089
0.58404311 0.17703582 0.21591674
0.86159144 0.58957886 0.04477439
0.59502432 0.59443909 0.74334527
0.83398316 0.17696160 0.04099597
0.58394986 0.17833542 0.71471951
0.01181659 0.59334751 0.15121815
0.93315181 0.17478347 0.60154075
0.18276728 0.17336741 0.15584328
0.26258059 0.59364648 0.10604218
0.03151254 0.62230228 0.73408633
0.93296371 0.17346911 0.10118839
0.18351030 0.17503349 0.65452440
0.94206362 0.62180676 0.52042735
0.51328803 0.59386915 0.15217043
0.43324116 0.17446494 0.60129642
0.68301016 0.17353379 0.15573808
0.76197830 0.59412770 0.10500117
0.43288157 0.17346448 0.10122751
0.68330390 0.17493317 0.65465337
0.44147554 0.72640679 0.64957081
0.45225358 0.68345737 0.64280846
0.79714166 0.67502084 0.72051978
0.36207469 0.67965507 0.39348380
0.56035178 0.68010437 0.87962728
0.12449913 0.66826427 0.54913729
0.45108566 0.78352816 0.64387385
0.57800583 0.76659719 0.51445775
position of ions in cartesian coordinates (Angst):
6.50117886 7.77785888 0.68276645
6.50510390 9.75445406 4.82047318
0.75371547 7.77556078 2.09092599
0.75591087 9.70478153 3.44434587
6.55732731 13.70716019 4.73231629
0.79535721 13.61573210 3.33539218
6.51251044 11.61871792 0.70155490
6.47580205 5.80862779 4.79186433
0.76487685 11.61299344 2.09443509
0.72742092 5.78928136 3.40202692
2.54118933 16.64535015 5.73957556
6.50457844 7.79256707 6.11830420
6.50676151 9.71642297 10.17768485
0.75759943 7.80528512 7.51901323
0.76294467 9.78793175 8.80369660
6.51132251 13.61560268 10.27955856
0.77529299 13.72979092 8.92150792
6.51497328 11.75312533 6.09633144
6.47571729 5.78792641 10.21631188
0.75962609 11.78863570 7.51495240
0.72912105 5.80946837 8.83110815
2.66983622 7.77752989 0.68307759
2.67300101 9.75974115 4.81945697
4.58545336 7.77694992 2.09020065
4.59048856 9.70525361 3.44470101
2.71763090 13.67553004 4.70054654
4.64413853 13.63699547 3.34522136
2.68479981 11.60935153 0.71827712
2.64412721 5.80361118 4.79023874
4.60424260 11.62451154 2.10616480
4.56017870 5.79233519 3.40236547
2.67146732 7.79195443 6.11507752
2.67827215 9.71797471 10.18262848
4.58716975 7.79905361 7.51638541
4.59078910 9.77387343 8.80137179
2.66968695 13.59237070 10.30843878
4.57260541 13.66510046 8.93144319
2.67535756 11.75638532 6.09937465
2.64458884 5.78700276 10.21705846
4.59519316 11.75956755 7.50286994
4.56012100 5.80687421 8.83010766
4.57198899 16.68868961 8.05393020
2.73021149 15.02309383 5.65435103
0.85429043 14.93482266 2.29417360
2.55984369 4.50415577 5.86429996
0.64165604 4.47958403 2.34051080
2.77956070 14.90918393 0.50633283
0.99516427 15.17079674 8.16739273
2.55840816 4.48075613 0.44516592
0.64419597 4.52192514 7.74304356
6.54086406 15.03927474 5.70556282
4.70653126 14.94382713 2.29281732
6.39005065 4.51069423 5.86730221
4.47558076 4.48364458 2.33994585
6.60246136 14.93179212 0.48523171
4.55973087 15.05488328 8.05582596
6.39089635 4.48176487 0.44428399
4.47486617 4.51655851 7.74560116
0.09055171 15.02723771 1.63879041
7.15083564 4.42660112 6.51905351
1.40056394 4.39073770 1.68891414
2.01218132 15.03480948 1.14920668
0.24148375 15.76055200 7.95548442
7.14939421 4.39331337 1.09660489
1.40625778 4.43293317 7.09325110
7.21912773 15.74800237 5.64000650
3.93337750 15.04044887 1.64911051
3.31997033 4.41853396 6.51640564
5.23397516 4.39495147 1.68777406
5.83911591 15.04699696 1.13792498
3.31721476 4.39319611 1.09702885
5.23622612 4.43039245 7.09464878
3.38307121 18.39712364 7.03956776
3.46566441 17.30937804 6.96628241
6.10857625 17.09571280 7.80846019
2.77461456 17.21308023 4.26428625
4.29403173 17.22445930 9.53274954
0.95404928 16.92459455 5.95114359
3.45671452 19.84379089 6.97782832
4.42931648 19.41499375 5.57531240
--------------------------------------------------------------------------------------------------------
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 810223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9208. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2356
Maximum index for augmentation-charges 4210 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2099188E+04 (-0.1159984E+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 = 22473.56470874
-Hartree energ DENC = -36655.72416102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81510883
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01213076
eigenvalues EBANDS = -528.56679211
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2099.18834808 eV
energy without entropy = 2099.17621732 energy(sigma->0) = 2099.18430449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2238293E+04 (-0.2148426E+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 = 22473.56470874
-Hartree energ DENC = -36655.72416102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81510883
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00723068
eigenvalues EBANDS = -2766.85494018
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.10470007 eV
energy without entropy = -139.11193075 energy(sigma->0) = -139.10711029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.3248791E+03 (-0.3192359E+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 = 22473.56470874
-Hartree energ DENC = -36655.72416102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81510883
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03258392
eigenvalues EBANDS = -3091.69420117
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.98377566 eV
energy without entropy = -463.95119174 energy(sigma->0) = -463.97291435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1288078E+02 (-0.1283557E+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 = 22473.56470874
-Hartree energ DENC = -36655.72416102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81510883
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03158367
eigenvalues EBANDS = -3104.57598445
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.86455869 eV
energy without entropy = -476.83297502 energy(sigma->0) = -476.85403080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4589950E+00 (-0.4587634E+00)
number of electron 325.9999660 magnetization
augmentation part 12.3234441 magnetization
Broyden mixing:
rms(total) = 0.43282E+01 rms(broyden)= 0.43251E+01
rms(prec ) = 0.45298E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.56470874
-Hartree energ DENC = -36655.72416102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81510883
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03168723
eigenvalues EBANDS = -3105.03487591
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.32355371 eV
energy without entropy = -477.29186647 energy(sigma->0) = -477.31299130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2410399E+02 (-0.1474079E+02)
number of electron 325.9999751 magnetization
augmentation part 7.8971455 magnetization
Broyden mixing:
rms(total) = 0.42386E+01 rms(broyden)= 0.42364E+01
rms(prec ) = 0.46492E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5196
0.5196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.56470874
-Hartree energ DENC = -37046.67062055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.91923126
PAW double counting = 19967.52931878 -19299.03874785
entropy T*S EENTRO = 0.01928203
eigenvalues EBANDS = -2710.42461185
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.21956522 eV
energy without entropy = -453.23884725 energy(sigma->0) = -453.22599256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.5964566E+00 (-0.8341282E+01)
number of electron 325.9999688 magnetization
augmentation part 9.6038622 magnetization
Broyden mixing:
rms(total) = 0.21958E+01 rms(broyden)= 0.21925E+01
rms(prec ) = 0.23311E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7554
1.1578 0.3530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.56470874
-Hartree energ DENC = -37080.66271541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.51418004
PAW double counting = 23436.61834621 -22766.25661648
entropy T*S EENTRO = -0.02367256
eigenvalues EBANDS = -2677.45212660
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.81602186 eV
energy without entropy = -453.79234930 energy(sigma->0) = -453.80813101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.6432734E+01 (-0.9935449E+00)
number of electron 325.9999693 magnetization
augmentation part 9.6332635 magnetization
Broyden mixing:
rms(total) = 0.13622E+01 rms(broyden)= 0.13621E+01
rms(prec ) = 0.14961E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1120
0.3923 0.9539 1.9899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.56470874
-Hartree energ DENC = -37129.47985944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.32983540
PAW double counting = 29019.88980776 -28350.48910419
entropy T*S EENTRO = -0.01538970
eigenvalues EBANDS = -2626.06516095
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.38328818 eV
energy without entropy = -447.36789848 energy(sigma->0) = -447.37815828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3829797E+00 (-0.2043908E+01)
number of electron 325.9999745 magnetization
augmentation part 8.8375930 magnetization
Broyden mixing:
rms(total) = 0.11959E+01 rms(broyden)= 0.11854E+01
rms(prec ) = 0.12510E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8779
1.9699 0.9662 0.3841 0.1915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.56470874
-Hartree energ DENC = -37156.44102025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.60896221
PAW double counting = 34862.43013467 -34194.08843243
entropy T*S EENTRO = 0.02142286
eigenvalues EBANDS = -2603.97795845
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.00030845 eV
energy without entropy = -447.02173131 energy(sigma->0) = -447.00744940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.8327691E+00 (-0.3711640E+00)
number of electron 325.9999744 magnetization
augmentation part 8.8091921 magnetization
Broyden mixing:
rms(total) = 0.10756E+01 rms(broyden)= 0.10749E+01
rms(prec ) = 0.11300E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8410
1.9064 0.9674 0.3916 0.4698 0.4698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.56470874
-Hartree energ DENC = -37157.41290457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.59902273
PAW double counting = 34921.87237217 -34253.30912958
entropy T*S EENTRO = 0.02811904
eigenvalues EBANDS = -2602.39160210
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.16753936 eV
energy without entropy = -446.19565840 energy(sigma->0) = -446.17691237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.6051816E+00 (-0.3769067E-01)
number of electron 325.9999743 magnetization
augmentation part 8.8490867 magnetization
Broyden mixing:
rms(total) = 0.95276E+00 rms(broyden)= 0.95248E+00
rms(prec ) = 0.10101E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9475
1.6009 1.1893 1.1893 0.9182 0.3999 0.3871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.56470874
-Hartree energ DENC = -37156.02624977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.35719836
PAW double counting = 34533.82988701 -33864.93300513
entropy T*S EENTRO = 0.00788947
eigenvalues EBANDS = -2603.24466062
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56235772 eV
energy without entropy = -445.57024720 energy(sigma->0) = -445.56498755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.8161148E+00 (-0.3974396E+00)
number of electron 325.9999690 magnetization
augmentation part 9.6645078 magnetization
Broyden mixing:
rms(total) = 0.11232E+01 rms(broyden)= 0.11110E+01
rms(prec ) = 0.12368E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9522
2.2446 1.0077 1.0077 0.8271 0.8271 0.3754 0.3754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.56470874
-Hartree energ DENC = -37159.39811782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.47139754
PAW double counting = 33359.39799888 -32689.63721397
entropy T*S EENTRO = 0.01203623
eigenvalues EBANDS = -2599.03892675
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.74624295 eV
energy without entropy = -444.75827918 energy(sigma->0) = -444.75025503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.2037916E+00 (-0.6650680E+00)
number of electron 325.9999740 magnetization
augmentation part 8.9427333 magnetization
Broyden mixing:
rms(total) = 0.58641E+00 rms(broyden)= 0.57002E+00
rms(prec ) = 0.62224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8832
2.3407 1.0134 1.0134 0.7246 0.7246 0.5152 0.3634 0.3700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.56470874
-Hartree energ DENC = -37161.32734868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09585146
PAW double counting = 34663.87615308 -33994.40703782
entropy T*S EENTRO = 0.00363074
eigenvalues EBANDS = -2598.23028307
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.54245134 eV
energy without entropy = -444.54608208 energy(sigma->0) = -444.54366159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.3569961E+00 (-0.2586573E-01)
number of electron 325.9999734 magnetization
augmentation part 9.0204020 magnetization
Broyden mixing:
rms(total) = 0.29220E+00 rms(broyden)= 0.29209E+00
rms(prec ) = 0.32157E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9488
2.3598 1.2830 1.2830 1.0066 0.5768 0.5768 0.7059 0.3739 0.3739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.56470874
-Hartree energ DENC = -37165.05726849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.04323148
PAW double counting = 34578.36464475 -33908.80610645
entropy T*S EENTRO = -0.02800773
eigenvalues EBANDS = -2594.14853179
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18545528 eV
energy without entropy = -444.15744755 energy(sigma->0) = -444.17611937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.2621185E-01 (-0.5945282E-01)
number of electron 325.9999718 magnetization
augmentation part 9.2737930 magnetization
Broyden mixing:
rms(total) = 0.28498E+00 rms(broyden)= 0.27992E+00
rms(prec ) = 0.30523E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0349
2.3900 1.6723 1.6723 0.9743 0.9743 0.8369 0.5379 0.5379 0.3763 0.3763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.56470874
-Hartree energ DENC = -37168.52183742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96377466
PAW double counting = 34602.71067226 -33933.06517188
entropy T*S EENTRO = -0.06443024
eigenvalues EBANDS = -2590.62883377
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15924344 eV
energy without entropy = -444.09481320 energy(sigma->0) = -444.13776669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1711674E-01 (-0.4897875E-02)
number of electron 325.9999729 magnetization
augmentation part 9.1100070 magnetization
Broyden mixing:
rms(total) = 0.13173E+00 rms(broyden)= 0.12867E+00
rms(prec ) = 0.14107E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0453
2.5432 1.7327 1.7327 0.9785 0.9785 0.8648 0.8648 0.5252 0.5252 0.3765
0.3765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.56470874
-Hartree energ DENC = -37173.54208248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23040294
PAW double counting = 34847.61129135 -34178.05565257
entropy T*S EENTRO = -0.01806915
eigenvalues EBANDS = -2585.84883321
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17636018 eV
energy without entropy = -444.15829103 energy(sigma->0) = -444.17033713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.2981432E-02 (-0.1468324E-02)
number of electron 325.9999721 magnetization
augmentation part 9.2204101 magnetization
Broyden mixing:
rms(total) = 0.15505E+00 rms(broyden)= 0.15332E+00
rms(prec ) = 0.17033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0443
2.3174 2.3174 1.2994 1.2994 1.0861 1.0861 0.5483 0.5483 0.6377 0.6377
0.3770 0.3770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.56470874
-Hartree energ DENC = -37176.65578838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29422407
PAW double counting = 34887.71259515 -34218.13977334
entropy T*S EENTRO = -0.05745332
eigenvalues EBANDS = -2582.77972874
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17934161 eV
energy without entropy = -444.12188829 energy(sigma->0) = -444.16019050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.5041921E-02 (-0.5325998E-03)
number of electron 325.9999722 magnetization
augmentation part 9.2076452 magnetization
Broyden mixing:
rms(total) = 0.12091E+00 rms(broyden)= 0.12091E+00
rms(prec ) = 0.13377E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0566
2.4094 1.8050 1.8050 1.2809 1.2809 0.9582 0.9582 0.7011 0.7011 0.5410
0.5410 0.3768 0.3768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.56470874
-Hartree energ DENC = -37176.87750421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29209783
PAW double counting = 34861.84007165 -34192.25662365
entropy T*S EENTRO = -0.05278482
eigenvalues EBANDS = -2582.56613944
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17429969 eV
energy without entropy = -444.12151486 energy(sigma->0) = -444.15670475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.2866541E-03 (-0.8508793E-03)
number of electron 325.9999728 magnetization
augmentation part 9.1206474 magnetization
Broyden mixing:
rms(total) = 0.85081E-01 rms(broyden)= 0.82524E-01
rms(prec ) = 0.90989E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1005
2.6242 2.6242 1.3787 1.3787 1.2985 1.0797 1.0797 0.7822 0.6629 0.6629
0.5406 0.5406 0.3768 0.3768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.56470874
-Hartree energ DENC = -37177.53251345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37354892
PAW double counting = 34919.35770825 -34249.80818057
entropy T*S EENTRO = -0.02126466
eigenvalues EBANDS = -2581.99046778
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17458634 eV
energy without entropy = -444.15332168 energy(sigma->0) = -444.16749812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2358962E-02 (-0.2487682E-03)
number of electron 325.9999726 magnetization
augmentation part 9.1462587 magnetization
Broyden mixing:
rms(total) = 0.18610E-01 rms(broyden)= 0.18417E-01
rms(prec ) = 0.20376E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1027
2.8142 2.2255 1.5930 1.5930 1.2136 1.2136 0.9027 0.9027 0.8849 0.6821
0.6821 0.5395 0.5395 0.3768 0.3768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.56470874
-Hartree energ DENC = -37178.62119296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38278751
PAW double counting = 34913.24261251 -34243.69335407
entropy T*S EENTRO = -0.03188839
eigenvalues EBANDS = -2580.90249285
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17694530 eV
energy without entropy = -444.14505691 energy(sigma->0) = -444.16631584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1705946E-02 (-0.6640966E-04)
number of electron 325.9999726 magnetization
augmentation part 9.1524106 magnetization
Broyden mixing:
rms(total) = 0.55019E-02 rms(broyden)= 0.51268E-02
rms(prec ) = 0.61774E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0923
2.8190 2.4381 1.5209 1.5209 1.2649 1.2649 0.9261 0.9261 0.8214 0.8214
0.6590 0.6590 0.5404 0.5404 0.3768 0.3768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.56470874
-Hartree energ DENC = -37178.97249277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38545835
PAW double counting = 34915.20466757 -34245.65601660
entropy T*S EENTRO = -0.03439681
eigenvalues EBANDS = -2580.55245394
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17865125 eV
energy without entropy = -444.14425444 energy(sigma->0) = -444.16718565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1561343E-02 (-0.1647391E-04)
number of electron 325.9999726 magnetization
augmentation part 9.1582281 magnetization
Broyden mixing:
rms(total) = 0.94916E-02 rms(broyden)= 0.93490E-02
rms(prec ) = 0.10725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1788
3.0735 2.4362 2.4362 1.4944 1.4944 1.1882 1.1882 0.9403 0.9403 0.8403
0.8403 0.6668 0.6668 0.3768 0.3768 0.5402 0.5402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.56470874
-Hartree energ DENC = -37179.36875813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38191965
PAW double counting = 34911.76675364 -34242.22127722
entropy T*S EENTRO = -0.03629461
eigenvalues EBANDS = -2580.14913887
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18021259 eV
energy without entropy = -444.14391799 energy(sigma->0) = -444.16811439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1808037E-02 (-0.3744045E-04)
number of electron 325.9999725 magnetization
augmentation part 9.1607938 magnetization
Broyden mixing:
rms(total) = 0.15344E-01 rms(broyden)= 0.15315E-01
rms(prec ) = 0.17017E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2199
3.6779 2.8865 2.4842 1.4274 1.4274 1.1651 1.1651 0.9616 0.9616 0.8884
0.8786 0.8786 0.3768 0.3768 0.5403 0.5403 0.6604 0.6604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.56470874
-Hartree energ DENC = -37180.31788819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39483424
PAW double counting = 34911.71914309 -34242.18117716
entropy T*S EENTRO = -0.03710903
eigenvalues EBANDS = -2579.20640653
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18202063 eV
energy without entropy = -444.14491160 energy(sigma->0) = -444.16965095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.4074950E-03 (-0.1178573E-04)
number of electron 325.9999726 magnetization
augmentation part 9.1532403 magnetization
Broyden mixing:
rms(total) = 0.40982E-02 rms(broyden)= 0.37188E-02
rms(prec ) = 0.40768E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2431
4.3440 2.7634 2.4380 1.4847 1.4847 1.0732 1.0732 1.1235 1.1235 0.9656
0.9656 0.8125 0.8125 0.3768 0.3768 0.5403 0.5403 0.6605 0.6605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.56470874
-Hartree energ DENC = -37180.68286798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40186188
PAW double counting = 34914.19557668 -34244.66039945
entropy T*S EENTRO = -0.03406498
eigenvalues EBANDS = -2578.84911722
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18242812 eV
energy without entropy = -444.14836315 energy(sigma->0) = -444.17107313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.4053793E-03 (-0.5606665E-05)
number of electron 325.9999726 magnetization
augmentation part 9.1515278 magnetization
Broyden mixing:
rms(total) = 0.65742E-02 rms(broyden)= 0.65378E-02
rms(prec ) = 0.71840E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3002
4.9123 2.8536 2.3995 1.5408 1.5408 1.3761 1.3761 1.1422 1.1422 1.0815
0.8795 0.8795 0.8621 0.8621 0.3768 0.3768 0.5403 0.5403 0.6606 0.6606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.56470874
-Hartree energ DENC = -37180.85602003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40409918
PAW double counting = 34917.15852082 -34247.62267748
entropy T*S EENTRO = -0.03353774
eigenvalues EBANDS = -2578.67980121
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18283350 eV
energy without entropy = -444.14929577 energy(sigma->0) = -444.17165426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.1353583E-03 (-0.3663101E-05)
number of electron 325.9999726 magnetization
augmentation part 9.1522065 magnetization
Broyden mixing:
rms(total) = 0.45738E-02 rms(broyden)= 0.45734E-02
rms(prec ) = 0.50256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3522
5.8050 2.9666 2.3825 2.3825 1.3927 1.3927 1.1044 1.1044 1.1772 1.1772
0.9377 0.9377 0.3768 0.3768 0.5403 0.5403 0.8219 0.8219 0.8345 0.6613
0.6613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.56470874
-Hartree energ DENC = -37180.94689898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40164332
PAW double counting = 34917.16674405 -34247.62830929
entropy T*S EENTRO = -0.03386938
eigenvalues EBANDS = -2578.58886153
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18296886 eV
energy without entropy = -444.14909948 energy(sigma->0) = -444.17167907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.6514889E-04 (-0.1229433E-05)
number of electron 325.9999726 magnetization
augmentation part 9.1540725 magnetization
Broyden mixing:
rms(total) = 0.69494E-03 rms(broyden)= 0.54806E-03
rms(prec ) = 0.60812E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3838
6.5303 2.6501 2.5503 2.5503 1.4048 1.4048 1.1111 1.1111 1.2624 1.2624
1.0415 1.0415 0.3768 0.3768 0.5403 0.5403 0.8512 0.8512 0.8321 0.8321
0.6609 0.6609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.56470874
-Hartree energ DENC = -37180.99156942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39971939
PAW double counting = 34915.51278860 -34245.97254245
entropy T*S EENTRO = -0.03456486
eigenvalues EBANDS = -2578.54344822
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18303401 eV
energy without entropy = -444.14846915 energy(sigma->0) = -444.17151239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.4794370E-04 (-0.3009400E-06)
number of electron 325.9999726 magnetization
augmentation part 9.1541165 magnetization
Broyden mixing:
rms(total) = 0.43309E-03 rms(broyden)= 0.42249E-03
rms(prec ) = 0.46343E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4065
6.8282 2.7659 2.7659 2.5184 1.5001 1.5001 1.1364 1.1364 1.3036 1.3036
1.0569 1.0569 0.5403 0.5403 0.3768 0.3768 0.9315 0.9315 0.6609 0.6609
0.8212 0.8212 0.8162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.56470874
-Hartree energ DENC = -37181.02576582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39982595
PAW double counting = 34915.69688182 -34246.15642585
entropy T*S EENTRO = -0.03457630
eigenvalues EBANDS = -2578.50960470
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18308195 eV
energy without entropy = -444.14850566 energy(sigma->0) = -444.17155652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.2948800E-04 (-0.2711383E-06)
number of electron 325.9999726 magnetization
augmentation part 9.1547385 magnetization
Broyden mixing:
rms(total) = 0.12495E-02 rms(broyden)= 0.12388E-02
rms(prec ) = 0.13754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4104
7.1082 2.8509 2.6339 2.0180 2.0180 1.5349 1.5349 1.1428 1.1428 1.1779
1.1779 0.5403 0.5403 0.3768 0.3768 0.6610 0.6610 0.9947 0.9947 0.9026
0.9026 0.8801 0.8391 0.8391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.56470874
-Hartree energ DENC = -37181.04338323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39903549
PAW double counting = 34915.10614482 -34245.56543656
entropy T*S EENTRO = -0.03480288
eigenvalues EBANDS = -2578.49125203
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18311144 eV
energy without entropy = -444.14830856 energy(sigma->0) = -444.17151048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.9631731E-05 (-0.1258909E-06)
number of electron 325.9999726 magnetization
augmentation part 9.1547385 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.56470874
-Hartree energ DENC = -37181.04555399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39906126
PAW double counting = 34914.97491045 -34245.43436240
entropy T*S EENTRO = -0.03455889
eigenvalues EBANDS = -2578.48920045
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18312107 eV
energy without entropy = -444.14856218 energy(sigma->0) = -444.17160144
--------------------------------------------------------------------------------------------------------
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 -89.7280 2 -89.7563 3 -89.7264 4 -89.7263 5 -89.8505
6 -89.8667 7 -89.5896 8 -90.0696 9 -89.5876 10 -90.0639
11 -90.3231 12 -89.6945 13 -89.7310 14 -89.7055 15 -89.7833
16 -89.8463 17 -89.8380 18 -89.7024 19 -90.0608 20 -89.7175
21 -90.0720 22 -89.7239 23 -89.7683 24 -89.7269 25 -89.7288
26 -89.9622 27 -89.8560 28 -89.5604 29 -90.0746 30 -89.5910
31 -90.0620 32 -89.7004 33 -89.7301 34 -89.7010 35 -89.7728
36 -89.7827 37 -89.9256 38 -89.7254 39 -90.0597 40 -89.7299
41 -90.0696 42 -90.1925 43 -76.4968 44 -76.6708 45 -76.8571
46 -76.8589 47 -76.6042 48 -76.4712 49 -76.8584 50 -76.8593
51 -76.3719 52 -76.6390 53 -76.8499 54 -76.8562 55 -76.6467
56 -76.4546 57 -76.8587 58 -76.8530 59 -39.8664 60 -40.1614
61 -40.1941 62 -39.8284 63 -40.2977 64 -40.1915 65 -40.1647
66 -40.1532 67 -39.8102 68 -40.1691 69 -40.1916 70 -39.8202
71 -40.1934 72 -40.1604 73 -37.5835 74 -67.8963 75 -80.5566
76 -80.3265 77 -80.3469 78 -80.8988 79 -79.3723 80 -78.8492
E-fermi : -0.7582 XC(G=0): -5.5517 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1463 2.00000
2 -24.9184 2.00000
3 -24.3978 2.00000
4 -24.3373 2.00000
5 -23.0146 2.00000
6 -21.5961 2.00000
7 -21.5529 2.00000
8 -21.4572 2.00000
9 -21.0653 2.00000
10 -21.0645 2.00000
11 -21.0610 2.00000
12 -21.0587 2.00000
13 -20.8845 2.00000
14 -20.8559 2.00000
15 -20.7901 2.00000
16 -20.7158 2.00000
17 -20.6442 2.00000
18 -20.6249 2.00000
19 -20.5854 2.00000
20 -20.5637 2.00000
21 -20.4925 2.00000
22 -20.3064 2.00000
23 -15.9371 2.00000
24 -12.2306 2.00000
25 -11.5573 2.00000
26 -11.2350 2.00000
27 -11.1550 2.00000
28 -10.8195 2.00000
29 -10.8102 2.00000
30 -10.6044 2.00000
31 -10.4931 2.00000
32 -10.3119 2.00000
33 -10.2820 2.00000
34 -10.1897 2.00000
35 -10.1744 2.00000
36 -10.0875 2.00000
37 -10.0651 2.00000
38 -9.9561 2.00000
39 -9.9296 2.00000
40 -9.9100 2.00000
41 -9.5905 2.00000
42 -9.5491 2.00000
43 -9.5124 2.00000
44 -9.4997 2.00000
45 -9.3708 2.00000
46 -9.2386 2.00000
47 -9.1626 2.00000
48 -9.0412 2.00000
49 -8.9506 2.00000
50 -8.7575 2.00000
51 -8.7183 2.00000
52 -8.5815 2.00000
53 -8.5455 2.00000
54 -8.3448 2.00000
55 -8.2096 2.00000
56 -8.0140 2.00000
57 -7.9419 2.00000
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60 -7.6638 2.00000
61 -7.5588 2.00000
62 -7.5156 2.00000
63 -7.4485 2.00000
64 -7.4237 2.00000
65 -7.0209 2.00000
66 -6.9472 2.00000
67 -6.9224 2.00000
68 -6.8765 2.00000
69 -6.8376 2.00000
70 -6.7849 2.00000
71 -6.7618 2.00000
72 -6.7153 2.00000
73 -6.6599 2.00000
74 -6.6455 2.00000
75 -6.5806 2.00000
76 -6.5237 2.00000
77 -6.3935 2.00000
78 -6.2573 2.00000
79 -6.1777 2.00000
80 -6.1193 2.00000
81 -5.8907 2.00000
82 -5.7421 2.00000
83 -5.6830 2.00000
84 -5.6256 2.00000
85 -5.6048 2.00000
86 -5.5836 2.00000
87 -5.5118 2.00000
88 -5.5089 2.00000
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90 -5.4057 2.00000
91 -5.3618 2.00000
92 -5.2435 2.00000
93 -5.2207 2.00000
94 -5.0673 2.00000
95 -5.0065 2.00000
96 -4.9359 2.00000
97 -4.8862 2.00000
98 -4.8804 2.00000
99 -4.8690 2.00000
100 -4.7974 2.00000
101 -4.7332 2.00000
102 -4.6580 2.00000
103 -4.6328 2.00000
104 -4.5860 2.00000
105 -4.5758 2.00000
106 -4.5695 2.00000
107 -4.5170 2.00000
108 -4.5102 2.00000
109 -4.4475 2.00000
110 -4.4234 2.00000
111 -4.3914 2.00000
112 -4.3643 2.00000
113 -4.3148 2.00000
114 -4.2981 2.00000
115 -4.2772 2.00000
116 -4.2542 2.00000
117 -4.1176 2.00000
118 -4.0777 2.00000
119 -3.9942 2.00000
120 -3.9868 2.00000
121 -3.9480 2.00000
122 -3.9456 2.00000
123 -3.8833 2.00000
124 -3.6419 2.00000
125 -3.6095 2.00000
126 -3.5941 2.00000
127 -3.5744 2.00000
128 -3.4895 2.00000
129 -3.4717 2.00000
130 -3.4191 2.00000
131 -3.3810 2.00000
132 -3.3562 2.00000
133 -3.3369 2.00000
134 -3.3251 2.00000
135 -3.1109 2.00000
136 -3.0552 2.00000
137 -3.0200 2.00000
138 -2.5315 2.00000
139 -2.5086 2.00000
140 -2.4302 2.00000
141 -2.3314 2.00000
142 -2.2914 2.00000
143 -2.2042 2.00000
144 -2.1999 2.00000
145 -2.1899 2.00000
146 -2.1615 2.00000
147 -2.1247 2.00000
148 -2.1161 2.00000
149 -2.0984 2.00000
150 -2.0464 2.00000
151 -1.9955 2.00000
152 -1.9415 2.00000
153 -1.9226 2.00000
154 -1.8377 2.00000
155 -1.8178 2.00000
156 -1.6932 2.00000
157 -1.6464 2.00000
158 -1.5874 2.00000
159 -1.5223 2.00000
160 -1.3270 2.00044
161 -1.0819 2.04445
162 -0.8525 1.70779
163 -0.7094 0.60001
164 -0.5259 -0.06959
165 0.4388 -0.00000
166 0.7515 -0.00000
167 0.7578 -0.00000
168 0.8289 -0.00000
169 0.8322 -0.00000
170 0.8374 -0.00000
171 1.0078 -0.00000
172 1.0337 -0.00000
173 1.0686 -0.00000
174 1.1209 -0.00000
175 1.1782 -0.00000
176 1.3265 -0.00000
177 1.3441 -0.00000
178 1.4920 -0.00000
179 1.6717 -0.00000
180 1.7032 -0.00000
181 1.8149 -0.00000
182 1.8197 -0.00000
183 2.1872 -0.00000
184 2.1963 -0.00000
185 2.2708 -0.00000
186 2.3448 -0.00000
187 2.3580 -0.00000
188 2.4001 -0.00000
189 2.5166 -0.00000
190 2.5663 -0.00000
191 2.5879 -0.00000
192 2.6172 -0.00000
193 2.6386 -0.00000
194 2.6755 -0.00000
195 2.6887 -0.00000
196 2.9295 -0.00000
197 2.9369 -0.00000
198 3.0013 -0.00000
199 3.0981 -0.00000
200 3.2672 -0.00000
201 3.2962 -0.00000
202 3.3079 -0.00000
203 3.3167 -0.00000
204 3.3287 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1452 2.00000
2 -24.9184 2.00000
3 -24.3971 2.00000
4 -24.3368 2.00000
5 -23.0143 2.00000
6 -21.4391 2.00000
7 -21.4369 2.00000
8 -21.4060 2.00000
9 -21.4040 2.00000
10 -21.2930 2.00000
11 -21.2747 2.00000
12 -20.7861 2.00000
13 -20.7457 2.00000
14 -20.7436 2.00000
15 -20.7148 2.00000
16 -20.7058 2.00000
17 -20.7027 2.00000
18 -20.6535 2.00000
19 -20.5829 2.00000
20 -20.5028 2.00000
21 -20.4754 2.00000
22 -20.4446 2.00000
23 -15.9365 2.00000
24 -11.7053 2.00000
25 -11.6948 2.00000
26 -11.0928 2.00000
27 -11.0620 2.00000
28 -10.8581 2.00000
29 -10.8112 2.00000
30 -10.6984 2.00000
31 -10.6855 2.00000
32 -10.6187 2.00000
33 -10.5016 2.00000
34 -10.4366 2.00000
35 -10.3863 2.00000
36 -10.2223 2.00000
37 -10.1759 2.00000
38 -10.1583 2.00000
39 -10.1163 2.00000
40 -9.6250 2.00000
41 -9.5983 2.00000
42 -9.5526 2.00000
43 -9.4736 2.00000
44 -9.4367 2.00000
45 -9.3417 2.00000
46 -9.2762 2.00000
47 -9.2729 2.00000
48 -9.2256 2.00000
49 -9.1866 2.00000
50 -8.5823 2.00000
51 -8.5436 2.00000
52 -8.5244 2.00000
53 -8.3298 2.00000
54 -8.3225 2.00000
55 -8.2490 2.00000
56 -8.1548 2.00000
57 -7.9348 2.00000
58 -7.8239 2.00000
59 -7.6540 2.00000
60 -7.4245 2.00000
61 -7.4147 2.00000
62 -7.3518 2.00000
63 -7.3391 2.00000
64 -7.2216 2.00000
65 -7.2134 2.00000
66 -6.9558 2.00000
67 -6.8666 2.00000
68 -6.7667 2.00000
69 -6.7371 2.00000
70 -6.6531 2.00000
71 -6.5719 2.00000
72 -6.5126 2.00000
73 -6.4896 2.00000
74 -6.3936 2.00000
75 -6.2448 2.00000
76 -5.9746 2.00000
77 -5.9023 2.00000
78 -5.8638 2.00000
79 -5.8280 2.00000
80 -5.7738 2.00000
81 -5.7380 2.00000
82 -5.6983 2.00000
83 -5.6278 2.00000
84 -5.5472 2.00000
85 -5.5211 2.00000
86 -5.4513 2.00000
87 -5.4104 2.00000
88 -5.3716 2.00000
89 -5.3370 2.00000
90 -5.3138 2.00000
91 -5.2683 2.00000
92 -5.2560 2.00000
93 -5.2160 2.00000
94 -5.1625 2.00000
95 -5.1064 2.00000
96 -5.0682 2.00000
97 -5.0264 2.00000
98 -4.8855 2.00000
99 -4.8673 2.00000
100 -4.8499 2.00000
101 -4.8284 2.00000
102 -4.7836 2.00000
103 -4.7762 2.00000
104 -4.7548 2.00000
105 -4.6821 2.00000
106 -4.6453 2.00000
107 -4.5736 2.00000
108 -4.5493 2.00000
109 -4.5077 2.00000
110 -4.4337 2.00000
111 -4.4205 2.00000
112 -4.3921 2.00000
113 -4.3487 2.00000
114 -4.3299 2.00000
115 -4.2191 2.00000
116 -4.2082 2.00000
117 -4.1800 2.00000
118 -4.1437 2.00000
119 -4.0911 2.00000
120 -4.0657 2.00000
121 -3.9544 2.00000
122 -3.9404 2.00000
123 -3.8458 2.00000
124 -3.8177 2.00000
125 -3.7795 2.00000
126 -3.7311 2.00000
127 -3.7117 2.00000
128 -3.6875 2.00000
129 -3.5607 2.00000
130 -3.5174 2.00000
131 -3.4763 2.00000
132 -3.3413 2.00000
133 -3.3094 2.00000
134 -3.2401 2.00000
135 -3.2115 2.00000
136 -3.1480 2.00000
137 -3.1335 2.00000
138 -3.0703 2.00000
139 -2.9736 2.00000
140 -2.9536 2.00000
141 -2.9402 2.00000
142 -2.9009 2.00000
143 -2.7775 2.00000
144 -2.7469 2.00000
145 -2.5758 2.00000
146 -2.4993 2.00000
147 -2.2893 2.00000
148 -2.2115 2.00000
149 -2.2079 2.00000
150 -2.0924 2.00000
151 -2.0893 2.00000
152 -2.0424 2.00000
153 -2.0288 2.00000
154 -1.9201 2.00000
155 -1.9193 2.00000
156 -1.9161 2.00000
157 -1.8025 2.00000
158 -1.7977 2.00000
159 -1.7394 2.00000
160 -1.7254 2.00000
161 -1.6301 2.00000
162 -1.5784 2.00000
163 -1.5357 2.00000
164 -0.7083 0.59183
165 0.4967 -0.00000
166 0.5028 -0.00000
167 0.9687 -0.00000
168 0.9716 -0.00000
169 1.6551 -0.00000
170 1.6879 -0.00000
171 1.7358 -0.00000
172 1.7421 -0.00000
173 1.7581 -0.00000
174 1.7746 -0.00000
175 1.9122 -0.00000
176 1.9198 -0.00000
177 2.1087 -0.00000
178 2.1231 -0.00000
179 2.3204 -0.00000
180 2.3251 -0.00000
181 2.3811 -0.00000
182 2.3974 -0.00000
183 2.4882 -0.00000
184 2.4968 -0.00000
185 2.5049 -0.00000
186 2.5197 -0.00000
187 2.5374 -0.00000
188 2.5429 -0.00000
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190 2.7264 -0.00000
191 2.7564 -0.00000
192 2.7684 -0.00000
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194 2.9554 -0.00000
195 3.4525 -0.00000
196 3.4627 -0.00000
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199 3.6127 -0.00000
200 3.6224 -0.00000
201 3.6396 -0.00000
202 3.6453 -0.00000
203 3.7441 -0.00000
204 3.7577 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1457 2.00000
2 -24.9179 2.00000
3 -24.3975 2.00000
4 -24.3370 2.00000
5 -23.0143 2.00000
6 -21.5792 2.00000
7 -21.5707 2.00000
8 -21.4568 2.00000
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10 -21.0641 2.00000
11 -21.0614 2.00000
12 -21.0588 2.00000
13 -20.8844 2.00000
14 -20.8559 2.00000
15 -20.7924 2.00000
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106 -4.6006 2.00000
107 -4.5027 2.00000
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120 -4.0432 2.00000
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128 -3.3332 2.00000
129 -3.3153 2.00000
130 -3.3044 2.00000
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135 -3.0287 2.00000
136 -3.0160 2.00000
137 -2.8411 2.00000
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139 -2.6937 2.00000
140 -2.6387 2.00000
141 -2.5756 2.00000
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143 -2.5348 2.00000
144 -2.5095 2.00000
145 -2.2856 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28407.26929-33862.44757 27928.67746 141.97578 -132.20068 -90.31246
Hartree 32846.22574-27580.01746 31914.95918 117.90550 -134.61297 -63.74101
E(xc) -1327.89097 -1329.34528 -1327.38704 0.15586 -0.01764 -0.14845
Local -65505.96271 57166.13925-64068.47055 -274.15038 273.71383 137.36537
n-local 894.40147 908.43468 910.92563 -2.94208 2.49473 1.60765
augment -24.74102 -18.29624 -26.64956 1.57389 -1.49987 4.07662
Kinetic 4561.89578 4554.22809 4503.91379 15.51805 -9.46888 10.04958
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2457591 -16.7478870 -19.4744344 0.0366255 -1.5914804 -1.1027047
in kB -3.2342375 -12.7578234 -14.8347905 0.0278998 -1.2123217 -0.8399932
external PRESSURE = -10.2756171 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.527E+01 0.819E+00 -.466E+01 -.387E-04 -.408E-04 0.507E-04
-.417E+02 0.109E+03 0.311E+02 0.470E+02 -.110E+03 -.358E+02 -.530E+01 0.859E+00 0.470E+01 -.348E-04 -.161E-03 -.771E-04
0.421E+02 -.858E+02 -.292E+02 -.473E+02 0.870E+02 0.337E+02 0.515E+01 -.111E+01 -.445E+01 -.117E-04 0.103E-03 0.245E-04
0.514E+02 -.114E+03 -.563E+01 -.574E+02 0.119E+03 0.383E+01 0.607E+01 -.509E+01 0.183E+01 -.770E-04 0.307E-03 -.979E-04
-.416E+02 0.109E+03 -.310E+02 0.469E+02 -.110E+03 0.357E+02 -.529E+01 0.855E+00 -.470E+01 -.315E-04 -.188E-03 -.108E-03
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.109E+03 -.350E+02 -.528E+01 0.852E+00 0.465E+01 -.368E-04 -.680E-04 0.135E-03
-.324E+02 -.117E+03 0.246E+02 0.377E+02 0.123E+03 -.250E+02 -.536E+01 -.590E+01 0.342E+00 0.546E-04 0.322E-03 0.114E-03
0.377E+02 -.822E+02 0.293E+02 -.429E+02 0.831E+02 -.337E+02 0.515E+01 -.903E+00 0.442E+01 -.539E-04 0.137E-03 -.404E-04
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.831E+00 -.467E+01 -.547E-04 -.444E-04 0.368E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.858E+00 0.470E+01 -.404E-04 -.162E-03 -.759E-04
0.349E+02 -.855E+02 -.335E+02 -.399E+02 0.865E+02 0.379E+02 0.507E+01 -.102E+01 -.445E+01 -.103E-03 0.956E-04 0.201E-05
-.416E+02 0.109E+03 -.311E+02 0.470E+02 -.110E+03 0.358E+02 -.530E+01 0.849E+00 -.470E+01 -.400E-04 -.191E-03 -.116E-03
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.109E+03 -.351E+02 -.527E+01 0.832E+00 0.465E+01 -.559E-04 -.695E-04 0.145E-03
0.198E+02 -.126E+03 -.233E+02 -.201E+02 0.131E+03 0.235E+02 0.403E+00 -.506E+01 -.346E+00 0.162E-03 0.117E-02 -.100E-03
0.260E+02 -.474E+03 -.352E+02 -.269E+02 0.475E+03 0.360E+02 0.690E+00 -.450E+00 -.808E+00 0.267E-03 0.292E-02 -.126E-03
-.214E+03 -.755E+03 -.574E+02 0.256E+03 0.770E+03 0.499E+02 -.415E+02 -.143E+02 0.740E+01 -.456E-03 0.278E-02 -.774E-03
-.218E+02 -.754E+03 0.342E+03 0.293E+02 0.773E+03 -.386E+03 -.736E+01 -.186E+02 0.435E+02 0.697E-03 0.238E-02 0.136E-02
0.435E+02 -.787E+03 -.333E+03 -.521E+02 0.804E+03 0.377E+03 0.856E+01 -.170E+02 -.434E+02 -.522E-04 0.245E-02 -.152E-02
0.197E+03 -.743E+03 0.469E+02 -.236E+03 0.755E+03 -.405E+02 0.391E+02 -.123E+02 -.646E+01 0.314E-03 0.228E-02 0.902E-03
0.117E+03 -.844E+03 -.172E+03 -.121E+03 0.859E+03 0.178E+03 0.401E+01 -.140E+02 -.606E+01 0.203E-02 0.965E-03 -.127E-02
-.179E+03 -.736E+03 0.263E+03 0.185E+03 0.736E+03 -.272E+03 -.620E+01 0.638E+00 0.871E+01 -.364E-02 0.327E-02 0.639E-02
-----------------------------------------------------------------------------------------------
-.646E+02 0.150E+02 0.105E+02 0.000E+00 -.341E-11 -.568E-13 0.646E+02 -.150E+02 -.105E+02 -.158E-02 0.206E-01 0.454E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50118 7.77786 0.68277 0.003561 0.006476 0.008748
6.50510 9.75445 4.82047 -0.001473 0.018233 -0.007819
0.75372 7.77556 2.09093 0.003025 0.005629 0.000051
0.75591 9.70478 3.44435 0.000449 0.013760 0.019585
6.55733 13.70716 4.73232 0.012761 -0.069728 -0.052053
0.79536 13.61573 3.33539 -0.031104 -0.024517 0.004628
6.51251 11.61872 0.70155 0.010887 -0.006806 0.024009
6.47580 5.80863 4.79186 0.001347 -0.004099 -0.005522
0.76488 11.61299 2.09444 -0.017760 -0.013627 -0.028488
0.72742 5.78928 3.40203 0.002581 -0.003087 0.012495
2.54119 16.64535 5.73958 0.061927 0.049639 -0.074882
6.50458 7.79257 6.11830 0.002160 -0.000897 0.010772
6.50676 9.71642 10.17768 0.010945 0.031022 -0.014989
0.75760 7.80529 7.51901 0.004537 0.012220 -0.003131
0.76294 9.78793 8.80370 -0.007264 0.001341 0.007137
6.51132 13.61560 10.27956 0.039128 0.000897 0.005159
0.77529 13.72979 8.92151 -0.037875 -0.362024 0.208595
6.51497 11.75313 6.09633 0.001057 -0.011980 0.000526
6.47572 5.78793 10.21631 0.001258 -0.008283 -0.012630
0.75963 11.78864 7.51495 0.000463 -0.012531 -0.012901
0.72912 5.80947 8.83111 0.001502 0.005724 0.000181
2.66984 7.77753 0.68308 -0.004987 -0.004623 0.005850
2.67300 9.75974 4.81946 0.000348 -0.008141 -0.020267
4.58545 7.77695 2.09020 -0.003563 0.009901 0.002764
4.59049 9.70525 3.44470 0.000224 0.036814 0.008046
2.71763 13.67553 4.70055 -0.021681 0.152947 0.102621
4.64414 13.63700 3.34522 0.030050 -0.011069 0.024459
2.68480 11.60935 0.71828 0.005920 -0.042531 0.055355
2.64413 5.80361 4.79024 -0.001634 0.008013 -0.004130
4.60424 11.62451 2.10616 0.028979 -0.002885 -0.049483
4.56018 5.79234 3.40237 -0.001950 -0.010360 0.011532
2.67147 7.79195 6.11508 -0.000696 0.002749 0.006208
2.67827 9.71797 10.18263 -0.007621 0.002052 -0.014909
4.58717 7.79905 7.51639 -0.002945 -0.007335 -0.013103
4.59079 9.77387 8.80137 0.006061 -0.013804 0.018800
2.66969 13.59237 10.30844 0.047758 -0.024839 0.005987
4.57261 13.66510 8.93144 0.058103 0.037288 -0.035930
2.67536 11.75639 6.09937 -0.003835 -0.076513 0.029354
2.64459 5.78700 10.21706 -0.001824 -0.004198 -0.010475
4.59519 11.75957 7.50287 -0.004788 -0.020029 0.006590
4.56012 5.80687 8.83011 -0.003875 -0.003174 0.002495
4.57199 16.68869 8.05393 0.034223 -0.030162 0.067002
2.73021 15.02309 5.65435 -0.041028 -0.210101 -0.069558
0.85429 14.93482 2.29417 0.000281 0.014245 -0.004683
2.55984 4.50416 5.86430 0.004865 0.012438 -0.001652
0.64166 4.47958 2.34051 0.004366 0.002260 0.002201
2.77956 14.90918 0.50633 -0.000487 0.031958 0.034909
0.99516 15.17080 8.16739 -0.250850 0.332888 -0.171903
2.55841 4.48076 0.44517 0.004851 0.000786 -0.001697
0.64420 4.52193 7.74304 0.005486 0.003860 0.005119
6.54086 15.03927 5.70556 0.020660 0.073783 0.044911
4.70653 14.94383 2.29282 0.013312 0.007965 0.009080
6.39005 4.51069 5.86730 0.003673 -0.000652 -0.002326
4.47558 4.48364 2.33995 0.003494 -0.003826 0.001330
6.60246 14.93179 0.48523 0.023189 0.034671 -0.006550
4.55973 15.05488 8.05583 -0.041597 -0.155754 0.041506
6.39090 4.48176 0.44428 0.002320 -0.000900 -0.000329
4.47487 4.51656 7.74560 0.005666 -0.000022 0.003020
0.09055 15.02724 1.63879 -0.012804 0.001088 0.002863
7.15084 4.42660 6.51905 0.001166 -0.000178 0.000549
1.40056 4.39074 1.68891 0.000310 -0.001049 -0.000470
2.01218 15.03481 1.14921 -0.010934 0.011945 0.015325
0.24148 15.76055 7.95548 0.075292 -0.030068 0.034035
7.14939 4.39331 1.09660 0.000112 -0.001548 0.000792
1.40626 4.43293 7.09325 -0.000793 0.000015 0.000989
7.21913 15.74800 5.64001 -0.074380 -0.014116 -0.032183
3.93338 15.04045 1.64911 -0.013870 0.010940 -0.003830
3.31997 4.41853 6.51641 0.000424 0.004044 -0.000380
5.23398 4.39495 1.68777 0.001413 -0.002265 -0.001804
5.83912 15.04700 1.13792 -0.018806 -0.003747 0.000383
3.31721 4.39320 1.09703 0.001561 -0.002151 0.002441
5.23623 4.43039 7.09465 0.001605 -0.000478 -0.000769
3.38307 18.39712 7.03957 0.100620 -0.627692 -0.130272
3.46566 17.30938 6.96628 -0.289999 0.185782 0.027708
6.10858 17.09571 7.80846 0.120056 0.000672 -0.081557
2.77461 17.21308 4.26429 0.100091 0.011530 0.072037
4.29403 17.22446 9.53275 -0.039488 -0.019906 0.113366
0.95405 16.92459 5.95114 -0.027796 -0.039237 -0.032665
3.45671 19.84379 6.97783 0.191535 0.334178 -0.287042
4.42932 19.41499 5.57531 -0.077898 0.421182 0.128865
-----------------------------------------------------------------------------------
total drift: 0.014555 0.006202 0.005004
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.1831210741 eV
energy without entropy= -444.1485621845 energy(sigma->0) = -444.17160144
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.925 0.061 1.709
3 0.724 0.925 0.057 1.706
4 0.723 0.931 0.062 1.716
5 0.705 0.925 0.166 1.796
6 0.710 0.926 0.152 1.788
7 0.726 0.935 0.059 1.720
8 0.706 0.915 0.148 1.769
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.148 1.771
11 0.629 0.952 0.479 2.060
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.725 0.923 0.057 1.705
15 0.724 0.919 0.060 1.703
16 0.711 0.924 0.151 1.786
17 0.706 0.928 0.170 1.804
18 0.726 0.919 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.914 0.054 1.695
21 0.706 0.915 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.924 0.060 1.707
24 0.724 0.925 0.057 1.707
25 0.723 0.930 0.062 1.716
26 0.704 0.918 0.167 1.789
27 0.710 0.923 0.152 1.786
28 0.726 0.941 0.060 1.727
29 0.706 0.914 0.148 1.768
30 0.726 0.935 0.058 1.719
31 0.706 0.917 0.148 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.711 0.933 0.154 1.797
37 0.704 0.921 0.171 1.795
38 0.725 0.920 0.056 1.700
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.055 1.699
41 0.706 0.915 0.148 1.770
42 0.630 0.962 0.491 2.083
43 1.236 2.973 0.005 4.214
44 1.247 2.935 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.247 2.943 0.010 4.200
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.944 0.010 4.198
52 1.247 2.936 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.936 0.009 4.192
56 1.236 2.977 0.005 4.218
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.147 0.006 0.000 0.153
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.144 0.006 0.000 0.151
67 0.136 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.131 0.004 0.000 0.135
74 0.962 2.258 0.007 3.228
75 1.472 3.755 0.005 5.232
76 1.474 3.749 0.006 5.230
77 1.474 3.752 0.006 5.232
78 1.471 3.756 0.005 5.232
79 1.499 3.577 0.003 5.079
80 1.503 3.548 0.002 5.053
--------------------------------------------------
tot 61.82 110.39 5.02 177.23
total amount of memory used by VASP MPI-rank0 810223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9208. 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): 776.176
User time (sec): 774.396
System time (sec): 1.780
Elapsed time (sec): 776.282
Maximum memory used (kb): 1596260.
Average memory used (kb): N/A
Minor page faults: 177263
Major page faults: 0
Voluntary context switches: 8166