iterations/neb0_image07_iter26_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 13:59:17
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.36
3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.35 2 2.36 23 2.36
5 0.858 0.542 0.438- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.103 0.538 0.306- 44 1.68 9 2.35 5 2.36 26 2.37
7 0.848 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.339 0.661 0.520- 76 1.61 43 1.62 78 1.70 74 1.72 80 1.99
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.36 12 2.37 32 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.851 0.537 0.950- 55 1.68 7 2.35 37 2.36 17 2.36
17 0.101 0.543 0.823- 48 1.61 16 2.36 36 2.37 20 2.42
18 0.851 0.464 0.561- 2 2.36 20 2.38 5 2.38 40 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.466 0.691- 18 2.38 38 2.38 15 2.38 17 2.42
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 25 2.35 32 2.35 4 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.542 0.435- 43 1.64 27 2.36 6 2.37 38 2.41
27 0.607 0.540 0.310- 52 1.68 26 2.36 30 2.37 5 2.37
28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.460 0.197- 25 2.34 7 2.36 27 2.37 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 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 0.600 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.351 0.537 0.952- 47 1.68 28 2.34 37 2.36 17 2.37
37 0.599 0.540 0.824- 56 1.66 36 2.36 16 2.36 40 2.38
38 0.351 0.464 0.562- 23 2.38 20 2.38 40 2.38 26 2.41
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.692- 35 2.37 37 2.38 38 2.38 18 2.38
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.600 0.660 0.744- 75 1.59 77 1.59 56 1.64 74 1.71
43 0.360 0.597 0.515- 11 1.62 26 1.64
44 0.112 0.590 0.210- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.046- 62 1.01 36 1.68
48 0.123 0.603 0.777- 63 0.98 17 1.61
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.00 21 1.69
51 0.862 0.592 0.534- 66 0.99 5 1.65
52 0.614 0.591 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.596 0.596 0.744- 42 1.64 37 1.66
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.00 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.075 0.625 0.710- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.00
66 0.948 0.621 0.527- 51 0.99
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.00
73 0.439 0.751 0.652- 79 0.96
74 0.450 0.686 0.644- 42 1.71 11 1.72
75 0.795 0.679 0.720- 42 1.59
76 0.291 0.677 0.381- 11 1.61
77 0.547 0.680 0.878- 42 1.59
78 0.132 0.667 0.575- 11 1.70
79 0.435 0.789 0.661- 73 0.96
80 0.572 0.692 0.488- 11 1.99
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)
0.849087080 0.307651570 0.062706780
0.849638820 0.385226120 0.444525260
0.099004470 0.307379330 0.192665760
0.098957920 0.383476810 0.317517620
0.857977060 0.541969230 0.437774750
0.103398880 0.537677970 0.306471980
0.847697570 0.458913840 0.066149400
0.845453470 0.229735630 0.442173340
0.099382760 0.458616560 0.192320870
0.095250120 0.228989830 0.313791810
0.338594730 0.660537200 0.520133400
0.849575320 0.307976140 0.564848590
0.849399590 0.384360620 0.939272260
0.099286130 0.308972630 0.694359320
0.100046400 0.387330500 0.812907160
0.850553410 0.537121470 0.949779160
0.100837350 0.542611070 0.823189740
0.850867220 0.464234550 0.560752070
0.845482570 0.228991540 0.942621450
0.100157350 0.465673470 0.691284610
0.095601820 0.230077150 0.814881720
0.349107830 0.307636730 0.062803390
0.349680910 0.384954850 0.443588730
0.599164980 0.307822290 0.192657610
0.600256840 0.383784570 0.318030010
0.353936190 0.541871980 0.434772530
0.606745800 0.539957930 0.310331130
0.352743260 0.458894020 0.067903800
0.345240750 0.229473010 0.442003350
0.601730210 0.460097130 0.197122810
0.595402230 0.229368390 0.313908150
0.348806860 0.307746960 0.564673970
0.350471990 0.384484610 0.939870980
0.599139520 0.308390180 0.693554060
0.599902390 0.386467470 0.812097570
0.350853330 0.536892060 0.951667200
0.599448900 0.539759510 0.823558410
0.350824190 0.463976160 0.561753860
0.345570090 0.228984820 0.942746150
0.601191910 0.464709840 0.691742850
0.595467570 0.229712300 0.814707500
0.600104100 0.660257510 0.744404180
0.359815980 0.596996810 0.514914830
0.112303160 0.589589150 0.210068200
0.334479820 0.178013020 0.540634510
0.084151790 0.177243270 0.215965950
0.363726480 0.589124330 0.046439660
0.123394390 0.602570370 0.776924410
0.334341660 0.177414580 0.041061210
0.084518380 0.179387930 0.714115050
0.862118150 0.592397950 0.534050020
0.614263560 0.591101650 0.211987320
0.834247660 0.178363920 0.541022410
0.584572770 0.177677770 0.215910110
0.861775690 0.589775810 0.043742350
0.596073940 0.595689180 0.744014500
0.834439860 0.177426030 0.040933520
0.584347940 0.178840020 0.714488850
0.012705180 0.593784340 0.149962540
0.933403650 0.175158070 0.601230660
0.183139660 0.173761990 0.155845910
0.263297640 0.593746060 0.105897280
0.075220930 0.624533210 0.710164710
0.933389850 0.173907880 0.101099420
0.184004780 0.175721350 0.654318290
0.947761260 0.621389740 0.526551840
0.514488160 0.594491220 0.151423760
0.433499520 0.174682510 0.600876500
0.683497030 0.174129940 0.155745620
0.763399380 0.594010350 0.104556700
0.433345880 0.173997260 0.101199180
0.683658820 0.175435420 0.654448010
0.439208130 0.750902990 0.652152800
0.449748810 0.685785110 0.644301920
0.795053520 0.678981710 0.720083050
0.290912960 0.677193250 0.381193420
0.547004140 0.680404340 0.878345080
0.131861470 0.667190180 0.574984890
0.434713450 0.788559720 0.661270870
0.572117420 0.692290340 0.488300670
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)
0.84908708 0.30765157 0.06270678
0.84963882 0.38522612 0.44452526
0.09900447 0.30737933 0.19266576
0.09895792 0.38347681 0.31751762
0.85797706 0.54196923 0.43777475
0.10339888 0.53767797 0.30647198
0.84769757 0.45891384 0.06614940
0.84545347 0.22973563 0.44217334
0.09938276 0.45861656 0.19232087
0.09525012 0.22898983 0.31379181
0.33859473 0.66053720 0.52013340
0.84957532 0.30797614 0.56484859
0.84939959 0.38436062 0.93927226
0.09928613 0.30897263 0.69435932
0.10004640 0.38733050 0.81290716
0.85055341 0.53712147 0.94977916
0.10083735 0.54261107 0.82318974
0.85086722 0.46423455 0.56075207
0.84548257 0.22899154 0.94262145
0.10015735 0.46567347 0.69128461
0.09560182 0.23007715 0.81488172
0.34910783 0.30763673 0.06280339
0.34968091 0.38495485 0.44358873
0.59916498 0.30782229 0.19265761
0.60025684 0.38378457 0.31803001
0.35393619 0.54187198 0.43477253
0.60674580 0.53995793 0.31033113
0.35274326 0.45889402 0.06790380
0.34524075 0.22947301 0.44200335
0.60173021 0.46009713 0.19712281
0.59540223 0.22936839 0.31390815
0.34880686 0.30774696 0.56467397
0.35047199 0.38448461 0.93987098
0.59913952 0.30839018 0.69355406
0.59990239 0.38646747 0.81209757
0.35085333 0.53689206 0.95166720
0.59944890 0.53975951 0.82355841
0.35082419 0.46397616 0.56175386
0.34557009 0.22898482 0.94274615
0.60119191 0.46470984 0.69174285
0.59546757 0.22971230 0.81470750
0.60010410 0.66025751 0.74440418
0.35981598 0.59699681 0.51491483
0.11230316 0.58958915 0.21006820
0.33447982 0.17801302 0.54063451
0.08415179 0.17724327 0.21596595
0.36372648 0.58912433 0.04643966
0.12339439 0.60257037 0.77692441
0.33434166 0.17741458 0.04106121
0.08451838 0.17938793 0.71411505
0.86211815 0.59239795 0.53405002
0.61426356 0.59110165 0.21198732
0.83424766 0.17836392 0.54102241
0.58457277 0.17767777 0.21591011
0.86177569 0.58977581 0.04374235
0.59607394 0.59568918 0.74401450
0.83443986 0.17742603 0.04093352
0.58434794 0.17884002 0.71448885
0.01270518 0.59378434 0.14996254
0.93340365 0.17515807 0.60123066
0.18313966 0.17376199 0.15584591
0.26329764 0.59374606 0.10589728
0.07522093 0.62453321 0.71016471
0.93338985 0.17390788 0.10109942
0.18400478 0.17572135 0.65431829
0.94776126 0.62138974 0.52655184
0.51448816 0.59449122 0.15142376
0.43349952 0.17468251 0.60087650
0.68349703 0.17412994 0.15574562
0.76339938 0.59401035 0.10455670
0.43334588 0.17399726 0.10119918
0.68365882 0.17543542 0.65444801
0.43920813 0.75090299 0.65215280
0.44974881 0.68578511 0.64430192
0.79505352 0.67898171 0.72008305
0.29091296 0.67719325 0.38119342
0.54700414 0.68040434 0.87834508
0.13186147 0.66719018 0.57498489
0.43471345 0.78855972 0.66127087
0.57211742 0.69229034 0.48830067
position of ions in cartesian coordinates (Angst):
6.50663920 7.79164519 0.67956968
6.51086724 9.75631376 4.81743582
0.75868115 7.78475039 2.08796893
0.75832444 9.71201039 3.44102100
6.57476401 13.72602111 4.74427879
0.79235596 13.61733980 3.32131653
6.49599125 11.62254369 0.71687825
6.47879449 5.81833051 4.79194745
0.76158003 11.61501472 2.08423127
0.72991119 5.79944223 3.40064343
2.59468528 16.72889723 5.63682089
6.51038063 7.79986532 6.12141103
6.50903400 9.73439393 10.17913769
0.76083954 7.82510262 7.52495248
0.76666557 9.80960971 8.80968625
6.51787584 13.60324577 10.29300370
0.77272670 13.74227648 8.92112124
6.52028059 11.75729706 6.07701598
6.47901748 5.79948554 10.21543374
0.76751579 11.79373944 7.49163105
0.73260631 5.82697992 8.83108507
2.67524821 7.79126935 0.68061667
2.67963978 9.74944352 4.80728640
4.59146116 7.79596888 2.08788061
4.59982819 9.71980478 3.44657391
2.71224842 13.72355814 4.71174295
4.64955374 13.67508253 3.36313914
2.70310688 11.62204173 0.73589114
2.64561439 5.81167935 4.79010522
4.61111877 11.65251193 2.13627114
4.56262683 5.80902972 3.40190424
2.67294185 7.79406106 6.11951863
2.68570191 9.73753413 10.18562618
4.59126606 7.81035138 7.51622567
4.59711200 9.78775244 8.80091251
2.68862415 13.59743569 10.31346488
4.59363687 13.67005730 8.92511661
2.68840085 11.75075302 6.08787264
2.64813816 5.79931535 10.21678514
4.60699373 11.76933435 7.49659712
4.56312754 5.81773965 8.82919700
4.59865773 16.72181375 8.06730164
2.75730584 15.11966061 5.58026589
0.86059035 14.93205273 2.27656370
2.56315231 4.50839335 5.85899675
0.64486358 4.48889850 2.34047915
2.78727239 14.92028061 0.50327867
0.94558355 15.26081770 8.41973183
2.56209357 4.49323714 0.44499101
0.64767280 4.54321459 7.73905047
6.60649760 15.00318896 5.78763892
4.70716309 14.97035861 2.29736170
6.39292324 4.51728031 5.86320052
4.47963959 4.49990274 2.33987400
6.60387329 14.93678012 0.47404722
4.56777421 15.08654331 8.06307858
6.39439609 4.49352712 0.44360720
4.47791670 4.52933811 7.74310143
0.09736106 15.03830095 1.62518304
7.15276551 4.43608831 6.51569298
1.40341753 4.40073091 1.68894265
2.01767615 15.03733146 1.14763636
0.57642551 15.81705298 7.69623961
7.15265976 4.40442575 1.09564070
1.41004703 4.45035405 7.09101743
7.26278931 15.73744083 5.70637919
3.94257422 15.05620354 1.64101866
3.32195017 4.42404418 6.51185486
5.23770609 4.41004969 1.68785578
5.85000579 15.04402493 1.13310814
3.32077281 4.40668941 1.09672183
5.23894590 4.44311253 7.09242324
3.36569582 19.01751931 7.06754945
3.44647011 17.36833085 6.98246743
6.09257463 17.19602658 7.80372723
2.22929510 17.15073169 4.13109220
4.19174743 17.23205640 9.51885400
1.01046763 16.89739194 6.23126075
3.33125264 19.97122118 7.16636435
4.38419300 17.53308361 5.29184132
--------------------------------------------------------------------------------------------------------
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 810207. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9192. 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 2348
Maximum index for augmentation-charges 4211 (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) : 0.2102364E+04 (-0.1160381E+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 = 23617.83414085
-Hartree energ DENC = -37793.33257129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12477592
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01753666
eigenvalues EBANDS = -532.36687149
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.36436355 eV
energy without entropy = 2102.34682688 energy(sigma->0) = 2102.35851799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2240803E+04 (-0.2152044E+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 = 23617.83414085
-Hartree energ DENC = -37793.33257129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12477592
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00684441
eigenvalues EBANDS = -2773.15885506
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.43831228 eV
energy without entropy = -138.44515668 energy(sigma->0) = -138.44059374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3260224E+03 (-0.3212553E+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 = 23617.83414085
-Hartree energ DENC = -37793.33257129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12477592
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03051980
eigenvalues EBANDS = -3099.14387260
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.46069403 eV
energy without entropy = -464.43017422 energy(sigma->0) = -464.45052076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1292727E+02 (-0.1287692E+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 = 23617.83414085
-Hartree energ DENC = -37793.33257129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12477592
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03085625
eigenvalues EBANDS = -3112.07080390
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.38796178 eV
energy without entropy = -477.35710553 energy(sigma->0) = -477.37767636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4978408E+00 (-0.4975196E+00)
number of electron 325.9999824 magnetization
augmentation part 12.2464618 magnetization
Broyden mixing:
rms(total) = 0.42979E+01 rms(broyden)= 0.42946E+01
rms(prec ) = 0.44916E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23617.83414085
-Hartree energ DENC = -37793.33257129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12477592
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03089592
eigenvalues EBANDS = -3112.56860500
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.88580255 eV
energy without entropy = -477.85490663 energy(sigma->0) = -477.87550391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2964155E+02 (-0.1476664E+02)
number of electron 325.9999844 magnetization
augmentation part 9.3704193 magnetization
Broyden mixing:
rms(total) = 0.27198E+01 rms(broyden)= 0.27172E+01
rms(prec ) = 0.27712E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8993
0.8993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23617.83414085
-Hartree energ DENC = -38201.61979467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.62664335
PAW double counting = 19915.37093065 -19246.51351581
entropy T*S EENTRO = 0.04679746
eigenvalues EBANDS = -2694.87133071
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.24425467 eV
energy without entropy = -448.29105212 energy(sigma->0) = -448.25985382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.2609054E+01 (-0.2408250E+01)
number of electron 325.9999848 magnetization
augmentation part 8.9221373 magnetization
Broyden mixing:
rms(total) = 0.12318E+01 rms(broyden)= 0.12315E+01
rms(prec ) = 0.12586E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0856
1.0856 1.0856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23617.83414085
-Hartree energ DENC = -38243.76795400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.34801034
PAW double counting = 26866.34758667 -26197.27931113
entropy T*S EENTRO = -0.04034565
eigenvalues EBANDS = -2653.95920189
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.63520061 eV
energy without entropy = -445.59485496 energy(sigma->0) = -445.62175206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.4248903E+00 (-0.4080756E+00)
number of electron 325.9999846 magnetization
augmentation part 9.2449981 magnetization
Broyden mixing:
rms(total) = 0.54885E+00 rms(broyden)= 0.54852E+00
rms(prec ) = 0.57286E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3501
2.1690 0.9407 0.9407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23617.83414085
-Hartree energ DENC = -38251.73035413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.28284169
PAW double counting = 30874.97733333 -30205.39739515
entropy T*S EENTRO = -0.06133872
eigenvalues EBANDS = -2647.99741243
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.21031035 eV
energy without entropy = -445.14897163 energy(sigma->0) = -445.18986411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.5445217E+00 (-0.3799491E+00)
number of electron 325.9999847 magnetization
augmentation part 9.0896538 magnetization
Broyden mixing:
rms(total) = 0.50819E+00 rms(broyden)= 0.50627E+00
rms(prec ) = 0.56922E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1016
2.1624 0.9268 0.9268 0.3904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23617.83414085
-Hartree energ DENC = -38301.36992048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.88189864
PAW double counting = 34464.06081724 -33794.79215930
entropy T*S EENTRO = 0.00393790
eigenvalues EBANDS = -2603.25542109
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75483203 eV
energy without entropy = -445.75876993 energy(sigma->0) = -445.75614466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.5965678E+00 (-0.4349081E-01)
number of electron 325.9999847 magnetization
augmentation part 9.1385789 magnetization
Broyden mixing:
rms(total) = 0.27484E+00 rms(broyden)= 0.27473E+00
rms(prec ) = 0.30576E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1931
2.3602 1.0562 1.0562 0.7465 0.7465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23617.83414085
-Hartree energ DENC = -38301.88607774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.79254808
PAW double counting = 34435.41995721 -33766.05975109
entropy T*S EENTRO = -0.02237499
eigenvalues EBANDS = -2602.11858073
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15826421 eV
energy without entropy = -445.13588922 energy(sigma->0) = -445.15080588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2384
total energy-change (2. order) :-0.3434539E+00 (-0.4040421E+00)
number of electron 325.9999846 magnetization
augmentation part 9.4965812 magnetization
Broyden mixing:
rms(total) = 0.80325E+00 rms(broyden)= 0.79769E+00
rms(prec ) = 0.90854E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0627
2.4318 1.0685 1.0003 1.0003 0.4378 0.4378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23617.83414085
-Hartree energ DENC = -38308.87047055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31903682
PAW double counting = 34730.58639280 -34061.02434219
entropy T*S EENTRO = 0.00590281
eigenvalues EBANDS = -2596.23425284
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50171809 eV
energy without entropy = -445.50762090 energy(sigma->0) = -445.50368569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.4244043E+00 (-0.1387596E+00)
number of electron 325.9999847 magnetization
augmentation part 9.2044004 magnetization
Broyden mixing:
rms(total) = 0.93411E-01 rms(broyden)= 0.71060E-01
rms(prec ) = 0.77054E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0131
2.5008 1.3359 0.9584 0.9584 0.4789 0.4296 0.4296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23617.83414085
-Hartree energ DENC = -38311.98854139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69015254
PAW double counting = 34881.10064352 -34211.65377434
entropy T*S EENTRO = -0.03394727
eigenvalues EBANDS = -2592.90786192
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07731380 eV
energy without entropy = -445.04336653 energy(sigma->0) = -445.06599805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.6039420E-01 (-0.5203190E-02)
number of electron 325.9999847 magnetization
augmentation part 9.2207950 magnetization
Broyden mixing:
rms(total) = 0.74660E-01 rms(broyden)= 0.74626E-01
rms(prec ) = 0.84294E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1032
2.4617 2.1492 0.9413 0.9413 0.7664 0.7664 0.3997 0.3997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23617.83414085
-Hartree energ DENC = -38314.02353626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80878947
PAW double counting = 34908.05438330 -34238.58415125
entropy T*S EENTRO = -0.05416717
eigenvalues EBANDS = -2591.05504114
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.13770800 eV
energy without entropy = -445.08354083 energy(sigma->0) = -445.11965228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2576
total energy-change (2. order) :-0.4081137E-02 (-0.1986185E-02)
number of electron 325.9999847 magnetization
augmentation part 9.1824266 magnetization
Broyden mixing:
rms(total) = 0.65723E-01 rms(broyden)= 0.64655E-01
rms(prec ) = 0.74304E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1255
2.5351 2.5351 0.9636 0.9636 0.8112 0.8112 0.6834 0.4129 0.4129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23617.83414085
-Hartree energ DENC = -38314.42607382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86096105
PAW double counting = 34809.11415657 -34139.59000206
entropy T*S EENTRO = -0.03050908
eigenvalues EBANDS = -2590.78633685
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.14178914 eV
energy without entropy = -445.11128006 energy(sigma->0) = -445.13161945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.5925881E-03 (-0.5702843E-03)
number of electron 325.9999847 magnetization
augmentation part 9.1973511 magnetization
Broyden mixing:
rms(total) = 0.24814E-01 rms(broyden)= 0.24764E-01
rms(prec ) = 0.28619E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1042
2.6013 2.6013 0.9579 0.9579 0.9252 0.7265 0.7265 0.7244 0.4106 0.4106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23617.83414085
-Hartree energ DENC = -38314.59438341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87648401
PAW double counting = 34758.33759766 -34088.78862406
entropy T*S EENTRO = -0.03943126
eigenvalues EBANDS = -2590.64885455
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.14119655 eV
energy without entropy = -445.10176529 energy(sigma->0) = -445.12805280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1892413E-02 (-0.1433753E-03)
number of electron 325.9999847 magnetization
augmentation part 9.1992536 magnetization
Broyden mixing:
rms(total) = 0.26904E-01 rms(broyden)= 0.26903E-01
rms(prec ) = 0.30934E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1115
2.8515 2.5160 0.9247 0.9247 0.8853 0.8853 0.9533 0.8405 0.4105 0.4105
0.6238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23617.83414085
-Hartree energ DENC = -38314.78922943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89515567
PAW double counting = 34740.55372493 -34071.00347593
entropy T*S EENTRO = -0.03858077
eigenvalues EBANDS = -2590.47669848
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.14308897 eV
energy without entropy = -445.10450819 energy(sigma->0) = -445.13022871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.1334361E-02 (-0.9135702E-04)
number of electron 325.9999847 magnetization
augmentation part 9.2084674 magnetization
Broyden mixing:
rms(total) = 0.68234E-02 rms(broyden)= 0.62375E-02
rms(prec ) = 0.89268E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1557
2.7426 2.5532 1.6099 0.9996 0.9996 0.9902 0.9902 0.4108 0.4108 0.7486
0.7486 0.6644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23617.83414085
-Hartree energ DENC = -38315.01346971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91475206
PAW double counting = 34728.90024757 -34059.34976560
entropy T*S EENTRO = -0.04451573
eigenvalues EBANDS = -2590.26768699
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.14442333 eV
energy without entropy = -445.09990760 energy(sigma->0) = -445.12958475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2525768E-02 (-0.5482587E-04)
number of electron 325.9999847 magnetization
augmentation part 9.2109835 magnetization
Broyden mixing:
rms(total) = 0.11284E-01 rms(broyden)= 0.11240E-01
rms(prec ) = 0.13446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2503
3.5260 2.5078 2.5078 0.9811 0.9811 0.4108 0.4108 0.9582 0.9582 0.8674
0.7579 0.7579 0.6296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23617.83414085
-Hartree energ DENC = -38314.95367049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92060222
PAW double counting = 34726.22010248 -34056.67511522
entropy T*S EENTRO = -0.04555427
eigenvalues EBANDS = -2590.32932886
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.14694910 eV
energy without entropy = -445.10139482 energy(sigma->0) = -445.13176434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2647515E-02 (-0.5899947E-04)
number of electron 325.9999847 magnetization
augmentation part 9.2140456 magnetization
Broyden mixing:
rms(total) = 0.19910E-01 rms(broyden)= 0.19887E-01
rms(prec ) = 0.22808E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2511
3.5909 2.5154 2.5154 1.0353 1.0353 1.0566 0.9999 0.9999 0.4108 0.4108
0.7918 0.7918 0.6441 0.7177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23617.83414085
-Hartree energ DENC = -38314.84130606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92826994
PAW double counting = 34721.97487441 -34052.43255456
entropy T*S EENTRO = -0.04705503
eigenvalues EBANDS = -2590.44784037
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.14959661 eV
energy without entropy = -445.10254158 energy(sigma->0) = -445.13391160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.5743080E-03 (-0.2917920E-04)
number of electron 325.9999847 magnetization
augmentation part 9.2071365 magnetization
Broyden mixing:
rms(total) = 0.28276E-02 rms(broyden)= 0.21809E-02
rms(prec ) = 0.26844E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2912
3.9556 2.5562 2.5562 1.2579 1.2579 0.4108 0.4108 1.0224 1.0224 0.9959
0.9121 0.9121 0.7418 0.7418 0.6132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23617.83414085
-Hartree energ DENC = -38314.71206240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93205609
PAW double counting = 34730.95576972 -34061.41515360
entropy T*S EENTRO = -0.04292978
eigenvalues EBANDS = -2590.58386600
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15017092 eV
energy without entropy = -445.10724114 energy(sigma->0) = -445.13586099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.7258768E-03 (-0.1734642E-04)
number of electron 325.9999847 magnetization
augmentation part 9.2050694 magnetization
Broyden mixing:
rms(total) = 0.70360E-02 rms(broyden)= 0.69866E-02
rms(prec ) = 0.79255E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3669
4.8702 2.7609 2.5059 1.9524 1.0190 1.0190 0.4108 0.4108 0.9735 0.9735
0.9586 0.9586 0.7715 0.7715 0.8989 0.6153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23617.83414085
-Hartree energ DENC = -38314.57670827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93270609
PAW double counting = 34735.03455878 -34065.49376592
entropy T*S EENTRO = -0.04185329
eigenvalues EBANDS = -2590.72184924
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15089679 eV
energy without entropy = -445.10904351 energy(sigma->0) = -445.13694570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.3110408E-03 (-0.4273956E-05)
number of electron 325.9999847 magnetization
augmentation part 9.2063555 magnetization
Broyden mixing:
rms(total) = 0.30583E-02 rms(broyden)= 0.30513E-02
rms(prec ) = 0.34377E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4392
5.9710 2.8951 2.4363 2.4363 1.1407 1.1407 0.4108 0.4108 0.9571 0.9571
0.9119 0.9119 0.9335 0.7623 0.7623 0.8111 0.6184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23617.83414085
-Hartree energ DENC = -38314.41123874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92833560
PAW double counting = 34735.68156220 -34066.13957993
entropy T*S EENTRO = -0.04262786
eigenvalues EBANDS = -2590.88367417
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15120784 eV
energy without entropy = -445.10857998 energy(sigma->0) = -445.13699855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.1512367E-03 (-0.3420785E-05)
number of electron 325.9999847 magnetization
augmentation part 9.2073627 magnetization
Broyden mixing:
rms(total) = 0.71348E-03 rms(broyden)= 0.66743E-03
rms(prec ) = 0.75130E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4624
6.5567 3.0601 2.4306 2.3490 1.0663 1.0663 1.0437 1.0437 0.4108 0.4108
1.0136 1.0136 0.9340 0.9340 0.7682 0.7682 0.8359 0.6181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23617.83414085
-Hartree energ DENC = -38314.29705366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92530742
PAW double counting = 34734.73082565 -34065.18775013
entropy T*S EENTRO = -0.04311014
eigenvalues EBANDS = -2590.99559326
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15135907 eV
energy without entropy = -445.10824893 energy(sigma->0) = -445.13698903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.6847782E-04 (-0.7858917E-06)
number of electron 325.9999847 magnetization
augmentation part 9.2068219 magnetization
Broyden mixing:
rms(total) = 0.17727E-02 rms(broyden)= 0.17704E-02
rms(prec ) = 0.20216E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4613
6.9018 2.8427 2.3478 2.3478 1.1375 1.1375 1.3917 0.4108 0.4108 0.9993
0.9993 0.9288 0.9288 0.9818 0.9818 0.8656 0.7666 0.7666 0.6172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23617.83414085
-Hartree energ DENC = -38314.26062608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92611362
PAW double counting = 34735.61909420 -34066.07645393
entropy T*S EENTRO = -0.04281398
eigenvalues EBANDS = -2591.03275643
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15142755 eV
energy without entropy = -445.10861357 energy(sigma->0) = -445.13715622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2589725E-04 (-0.3926435E-06)
number of electron 325.9999847 magnetization
augmentation part 9.2071357 magnetization
Broyden mixing:
rms(total) = 0.60622E-03 rms(broyden)= 0.59781E-03
rms(prec ) = 0.68600E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5134
7.4130 2.9102 2.6095 2.1912 2.1912 1.0436 1.0436 1.1260 1.1260 0.4108
0.4108 0.9657 0.9657 0.9768 0.9768 0.7669 0.7669 0.8784 0.8784 0.6172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23617.83414085
-Hartree energ DENC = -38314.23149338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92597445
PAW double counting = 34734.62089506 -34065.07805453
entropy T*S EENTRO = -0.04305970
eigenvalues EBANDS = -2591.06173039
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15145345 eV
energy without entropy = -445.10839375 energy(sigma->0) = -445.13710021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.4529971E-04 (-0.4017064E-06)
number of electron 325.9999847 magnetization
augmentation part 9.2073905 magnetization
Broyden mixing:
rms(total) = 0.24867E-03 rms(broyden)= 0.23874E-03
rms(prec ) = 0.26988E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5052
7.6213 3.1394 2.4200 2.2219 2.2219 1.0836 1.0836 0.4108 0.4108 1.1103
1.1103 1.0827 1.0827 0.9394 0.9394 0.7720 0.7720 0.8966 0.8364 0.8364
0.6169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23617.83414085
-Hartree energ DENC = -38314.15770594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92464517
PAW double counting = 34734.09812291 -34064.55499275
entropy T*S EENTRO = -0.04317097
eigenvalues EBANDS = -2591.13441223
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15149875 eV
energy without entropy = -445.10832778 energy(sigma->0) = -445.13710842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1300176E-04 (-0.1016196E-06)
number of electron 325.9999847 magnetization
augmentation part 9.2074532 magnetization
Broyden mixing:
rms(total) = 0.23913E-03 rms(broyden)= 0.23813E-03
rms(prec ) = 0.27063E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4911
7.6691 2.9879 2.6156 2.6156 1.5276 1.5276 1.1679 1.1679 0.4108 0.4108
1.0315 1.0315 0.9416 0.9416 0.8954 0.8954 0.9639 0.9639 0.7651 0.7651
0.8919 0.6171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23617.83414085
-Hartree energ DENC = -38314.12794174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92405129
PAW double counting = 34733.79848155 -34064.25535412
entropy T*S EENTRO = -0.04318994
eigenvalues EBANDS = -2591.16357384
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15151175 eV
energy without entropy = -445.10832181 energy(sigma->0) = -445.13711510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.9086725E-05 (-0.1445822E-06)
number of electron 325.9999847 magnetization
augmentation part 9.2074532 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23617.83414085
-Hartree energ DENC = -38314.10540515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92385178
PAW double counting = 34733.58326445 -34064.04005991
entropy T*S EENTRO = -0.04317557
eigenvalues EBANDS = -2591.18601149
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.15152084 eV
energy without entropy = -445.10834526 energy(sigma->0) = -445.13712898
--------------------------------------------------------------------------------------------------------
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 -89.7222 2 -89.7494 3 -89.7197 4 -89.7279 5 -89.8680
6 -89.8672 7 -89.5912 8 -90.0715 9 -89.6081 10 -90.0645
11 -90.6223 12 -89.6972 13 -89.7361 14 -89.7190 15 -89.8076
16 -89.8491 17 -89.8844 18 -89.7056 19 -90.0583 20 -89.7436
21 -90.0718 22 -89.7208 23 -89.7844 24 -89.7224 25 -89.7194
26 -89.9895 27 -89.8619 28 -89.5712 29 -90.0792 30 -89.6039
31 -90.0665 32 -89.7104 33 -89.7390 34 -89.7062 35 -89.7792
36 -89.8262 37 -90.0218 38 -89.7590 39 -90.0583 40 -89.7554
41 -90.0692 42 -90.5663 43 -76.5384 44 -76.6417 45 -76.8641
46 -76.8603 47 -76.5886 48 -76.4503 49 -76.8601 50 -76.8660
51 -76.4372 52 -76.6247 53 -76.8534 54 -76.8590 55 -76.6628
56 -76.5770 57 -76.8611 58 -76.8570 59 -39.8637 60 -40.1707
61 -40.1997 62 -39.7797 63 -40.1474 64 -40.1962 65 -40.1767
66 -40.1682 67 -39.7906 68 -40.1832 69 -40.1962 70 -39.8843
71 -40.1982 72 -40.1688 73 -38.2587 74 -69.1714 75 -80.8456
76 -80.2203 77 -80.6521 78 -80.5476 79 -78.1601 80 -79.8225
E-fermi : -0.7338 XC(G=0): -5.5280 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -24.6746 2.00000
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131 -3.4282 2.00000
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135 -3.3122 2.00000
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160 -1.3248 2.00024
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175 1.1507 -0.00000
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181 1.8172 -0.00000
182 1.8265 -0.00000
183 2.1814 -0.00000
184 2.1918 -0.00000
185 2.2537 -0.00000
186 2.3380 -0.00000
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191 2.5792 -0.00000
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200 3.2136 -0.00000
201 3.2721 -0.00000
202 3.2921 -0.00000
203 3.3122 -0.00000
204 3.3289 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2150 2.00000
2 -24.8049 2.00000
3 -24.6743 2.00000
4 -24.1822 2.00000
5 -23.1435 2.00000
6 -22.5338 2.00000
7 -21.4446 2.00000
8 -21.4412 2.00000
9 -21.4104 2.00000
10 -21.4077 2.00000
11 -21.3000 2.00000
12 -21.2605 2.00000
13 -20.7514 2.00000
14 -20.7480 2.00000
15 -20.7306 2.00000
16 -20.7132 2.00000
17 -20.7087 2.00000
18 -20.6844 2.00000
19 -20.6440 2.00000
20 -20.5646 2.00000
21 -20.4826 2.00000
22 -20.4367 2.00000
23 -15.7311 2.00000
24 -11.7174 2.00000
25 -11.7055 2.00000
26 -11.0916 2.00000
27 -11.0857 2.00000
28 -10.8904 2.00000
29 -10.8316 2.00000
30 -10.7089 2.00000
31 -10.6990 2.00000
32 -10.6653 2.00000
33 -10.5538 2.00000
34 -10.4510 2.00000
35 -10.4190 2.00000
36 -10.2618 2.00000
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39 -10.1613 2.00000
40 -9.6931 2.00000
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43 -9.4747 2.00000
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69 -6.7672 2.00000
70 -6.7230 2.00000
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80 -5.8194 2.00000
81 -5.7696 2.00000
82 -5.7475 2.00000
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85 -5.5640 2.00000
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88 -5.3603 2.00000
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92 -5.2536 2.00000
93 -5.2472 2.00000
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95 -5.1132 2.00000
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97 -5.0435 2.00000
98 -4.9607 2.00000
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100 -4.8863 2.00000
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103 -4.7906 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.6742 2.00000
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5 -23.1437 2.00000
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k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, 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 29752.71477-35428.30375 29293.35722 123.41049 30.72479 64.01286
Hartree 34177.90161-29098.03879 33234.14922 50.94250 30.33958 45.75112
E(xc) -1328.24854 -1329.74745 -1327.50477 0.33509 -0.09494 -0.07605
Local -68193.62004 60260.47377-66746.57593 -171.41530 -66.29490 -115.30518
n-local 892.53345 906.66841 909.40901 -0.38399 0.19121 2.60679
augment -22.71224 -20.09190 -24.67696 -0.48300 0.14888 1.16197
Kinetic 4570.65820 4547.87862 4499.43886 -4.28189 4.59707 0.98347
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.2161318 -16.6044403 -17.8466829 -1.8760922 -0.3883161 -0.8650177
in kB -4.7351831 -12.6485519 -13.5948391 -1.4291267 -0.2958026 -0.6589335
external PRESSURE = -10.3261914 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.413E+02 0.109E+03 0.305E+02 0.466E+02 -.110E+03 -.351E+02 -.528E+01 0.834E+00 0.466E+01 0.681E-04 0.252E-03 -.559E-04
0.402E+01 -.535E+02 -.327E+00 -.379E+01 0.456E+02 -.388E+00 -.265E+00 0.756E+01 0.794E+00 -.644E-04 0.723E-03 0.598E-04
0.543E+02 -.544E+03 -.957E+02 -.609E+02 0.557E+03 0.999E+02 0.653E+01 -.126E+02 -.385E+01 -.367E-03 -.909E-03 0.128E-03
-.215E+03 -.797E+03 -.762E+02 0.260E+03 0.813E+03 0.681E+02 -.447E+02 -.160E+02 0.804E+01 0.744E-03 -.126E-02 -.259E-03
0.885E+02 -.801E+03 0.354E+03 -.987E+02 0.814E+03 -.398E+03 0.101E+02 -.128E+02 0.438E+02 -.250E-03 -.196E-02 -.202E-03
0.482E+02 -.799E+03 -.333E+03 -.611E+02 0.816E+03 0.376E+03 0.129E+02 -.167E+02 -.436E+02 0.897E-04 -.950E-03 0.427E-03
0.189E+03 -.751E+03 -.135E+02 -.220E+03 0.761E+03 0.246E+02 0.311E+02 -.102E+02 -.113E+02 -.102E-02 -.168E-02 -.776E-03
0.262E+02 -.845E+03 -.451E+02 -.279E+02 0.895E+03 0.502E+02 0.172E+01 -.488E+02 -.507E+01 -.106E-03 0.996E-03 -.919E-05
-.220E+03 -.804E+03 0.263E+03 0.238E+03 0.814E+03 -.272E+03 -.187E+02 -.107E+02 0.845E+01 0.664E-03 -.134E-02 -.245E-02
-----------------------------------------------------------------------------------------------
-.803E+02 0.532E+02 0.383E+02 0.199E-12 -.341E-12 0.000E+00 0.803E+02 -.531E+02 -.382E+02 -.927E-03 -.164E-01 -.210E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50664 7.79165 0.67957 -0.000291 0.000029 0.023634
6.51087 9.75631 4.81744 0.004604 0.001048 -0.005191
0.75868 7.78475 2.08797 0.002144 0.002745 -0.015931
0.75832 9.71201 3.44102 0.008118 0.003617 0.010176
6.57476 13.72602 4.74428 -0.034796 -0.141503 -0.127362
0.79236 13.61734 3.32132 0.076014 0.093928 0.133777
6.49599 11.62254 0.71688 0.068653 -0.017365 0.002470
6.47879 5.81833 4.79195 -0.001354 -0.004643 -0.019731
0.76158 11.61501 2.08423 0.035678 0.002501 0.034082
0.72991 5.79944 3.40064 -0.000338 -0.003232 0.019132
2.59469 16.72890 5.63682 -0.134231 0.885155 -0.212504
6.51038 7.79987 6.12141 -0.001897 0.004847 0.021084
6.50903 9.73439 10.17914 -0.000791 -0.026565 -0.022329
0.76084 7.82510 7.52495 0.004182 0.002603 -0.029056
0.76667 9.80961 8.80969 0.005468 0.030354 0.017095
6.51788 13.60325 10.29300 0.052104 0.006519 -0.043294
0.77273 13.74228 8.92112 -0.026686 -0.784617 0.323277
6.52028 11.75730 6.07702 0.009176 -0.025501 0.051092
6.47902 5.79949 10.21543 -0.002018 -0.002959 -0.017218
0.76752 11.79374 7.49163 0.005052 0.155889 0.060316
0.73261 5.82698 8.83109 0.000226 -0.011896 0.024256
2.67525 7.79127 0.68062 0.001489 0.007484 0.020384
2.67964 9.74944 4.80729 -0.008620 0.092897 0.005438
4.59146 7.79597 2.08788 -0.002007 -0.012383 -0.020138
4.59983 9.71980 3.44657 -0.008093 -0.005401 0.005063
2.71225 13.72356 4.71174 0.070300 -0.096153 -0.145747
4.64955 13.67508 3.36314 -0.024088 0.002851 0.064182
2.70311 11.62204 0.73589 -0.031249 -0.038628 0.009476
2.64561 5.81168 4.79011 0.001900 0.000470 -0.026520
4.61112 11.65251 2.13627 -0.005186 -0.028039 -0.040264
4.56263 5.80903 3.40190 0.002050 -0.004857 0.017234
2.67294 7.79406 6.11952 0.003980 0.036461 0.024368
2.68570 9.73753 10.18563 0.002270 -0.006294 -0.021697
4.59127 7.81035 7.51623 0.000525 -0.004034 -0.016046
4.59711 9.78775 8.80091 -0.006516 -0.012638 0.039263
2.68862 13.59744 10.31346 -0.070377 -0.025184 -0.013568
4.59364 13.67006 8.92512 -0.017821 0.287645 -0.145330
2.68840 11.75075 6.08787 -0.009828 0.194170 0.002703
2.64814 5.79932 10.21679 0.003113 -0.005075 -0.018213
4.60699 11.76933 7.49660 -0.024267 -0.037647 -0.046307
4.56313 5.81774 8.82920 -0.001311 -0.003321 0.021692
4.59866 16.72181 8.06730 -0.216192 -0.235169 0.033764
2.75731 15.11966 5.58027 0.150380 -1.037819 0.065422
0.86059 14.93205 2.27656 -0.012719 -0.017733 -0.016676
2.56315 4.50839 5.85900 -0.005819 0.010696 -0.004440
0.64486 4.48890 2.34048 -0.004130 0.000978 0.006417
2.78727 14.92028 0.50328 0.044107 -0.008737 0.001215
0.94558 15.26082 8.41973 0.103053 0.850244 -0.564088
2.56209 4.49324 0.44499 -0.004744 0.004437 -0.007413
0.64767 4.54321 7.73905 -0.006129 0.004153 0.007036
6.60650 15.00319 5.78764 0.262636 0.251170 0.071794
4.70716 14.97036 2.29736 0.061386 -0.013825 -0.020662
6.39292 4.51728 5.86320 -0.007130 -0.001933 -0.006353
4.47964 4.49990 2.33987 -0.006776 0.000994 0.004574
6.60387 14.93678 0.47405 0.045949 -0.001672 -0.030395
4.56777 15.08654 8.06308 0.076288 -0.221880 0.182902
6.39440 4.49353 0.44361 -0.003720 0.005133 -0.008502
4.47792 4.52934 7.74310 -0.005058 -0.002989 0.003399
0.09736 15.03830 1.62518 -0.020789 -0.008050 -0.006691
7.15277 4.43609 6.51569 0.009428 -0.003043 0.007369
1.40342 4.40073 1.68894 0.008229 -0.003169 -0.008873
2.01768 15.03733 1.14764 -0.008387 0.023451 0.020164
0.57643 15.81705 7.69624 0.086578 -0.220173 0.230019
7.15266 4.40443 1.09564 0.006737 -0.003737 0.005176
1.41005 4.45035 7.09102 0.008254 -0.003656 -0.008696
7.26279 15.73744 5.70638 -0.257528 -0.101722 -0.081855
3.94257 15.05620 1.64102 -0.038063 0.009218 0.027561
3.32195 4.42404 6.51185 0.012171 -0.000065 0.007331
5.23771 4.41005 1.68786 0.007648 -0.000903 -0.006928
5.85001 15.04402 1.13311 -0.103737 0.051312 0.076359
3.32077 4.40669 1.09672 0.006397 -0.003119 0.006496
5.23895 4.44311 7.09242 0.010043 -0.006509 -0.009362
3.36570 19.01752 7.06755 -0.034971 -0.325393 0.078476
3.44647 17.36833 6.98247 -0.099952 0.348268 0.267388
6.09257 17.19603 7.80373 0.008663 0.063697 -0.080319
2.22930 17.15073 4.13109 -0.029416 0.298923 0.056327
4.19175 17.23206 9.51885 0.026103 0.005403 0.154431
1.01047 16.89739 6.23126 0.516247 -0.150915 -0.217110
3.33125 19.97122 7.16636 -0.032924 0.642758 0.040064
4.38419 17.53308 5.29184 -0.497396 -0.711901 -0.219071
-----------------------------------------------------------------------------------
total drift: 0.069254 -0.001310 0.094558
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.1515208356 eV
energy without entropy= -445.1083452628 energy(sigma->0) = -445.13712898
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.723 0.929 0.061 1.714
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.705 0.924 0.166 1.795
6 0.710 0.924 0.152 1.785
7 0.726 0.941 0.060 1.727
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 0.605 0.906 0.464 1.975
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.923 0.057 1.705
15 0.724 0.918 0.060 1.702
16 0.713 0.925 0.152 1.790
17 0.705 0.924 0.186 1.816
18 0.726 0.920 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.910 0.054 1.691
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.924 0.061 1.708
24 0.724 0.925 0.057 1.706
25 0.723 0.934 0.063 1.720
26 0.703 0.912 0.168 1.783
27 0.711 0.920 0.152 1.783
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.148 1.769
30 0.726 0.937 0.059 1.722
31 0.706 0.916 0.148 1.770
32 0.725 0.926 0.057 1.708
33 0.723 0.929 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.707
36 0.712 0.925 0.153 1.790
37 0.705 0.911 0.163 1.779
38 0.725 0.913 0.055 1.693
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.699
41 0.706 0.915 0.149 1.770
42 0.627 0.958 0.493 2.078
43 1.236 2.984 0.005 4.225
44 1.247 2.937 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.239 2.966 0.009 4.214
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.245 2.940 0.010 4.195
52 1.247 2.935 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.237 2.967 0.005 4.208
57 1.247 2.932 0.009 4.188
58 1.247 2.933 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 0.142 0.006 0.000 0.148
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.143 0.006 0.000 0.149
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.138 0.006 0.000 0.144
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.138 0.008 0.001 0.146
74 1.024 2.041 0.008 3.073
75 1.474 3.751 0.006 5.231
76 1.474 3.751 0.006 5.231
77 1.475 3.749 0.006 5.229
78 1.471 3.743 0.004 5.218
79 1.471 3.753 0.007 5.231
80 1.493 3.628 0.003 5.124
--------------------------------------------------
tot 61.82 110.36 5.02 177.20
total amount of memory used by VASP MPI-rank0 810207. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9192. 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): 784.085
User time (sec): 782.373
System time (sec): 1.712
Elapsed time (sec): 784.144
Maximum memory used (kb): 1591784.
Average memory used (kb): N/A
Minor page faults: 170531
Major page faults: 0
Voluntary context switches: 8165