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 2024.09.18 19:47:33
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 2
MAGMOM = -0.003 0 -0.001 0.001 0 0.017 0.061 0.015 -0.001 0.006 3*0.001 0 -0.003 0 0.018 0.01 0.004 0 -0.004 -0.001 0.001 0.172 0.017 0 0.017 -0.041 0.006 2*0 0.001 0 -0.001 -0.008 0.023 0.001 0.004 3*0 -0.001 2*0 0.001 2*0 0.002 0.001 0.006 -0.001 0.014 0.001 -0.002 19*0 0.106 0.004
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 0.99 0.32 0.75
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 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 Cl 06Sep2000
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 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
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 = 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 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-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
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 Cl 06Sep2000 :
energy of atom 3 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.021 0.462 0.075- 3 2.33 12 2.38 22 2.39 18 2.41
2 0.009 0.543 0.433- 43 1.66 23 2.34 4 2.35 11 2.37
3 0.272 0.464 0.195- 1 2.33 10 2.33 4 2.37 20 2.38
4 0.263 0.543 0.312- 44 1.70 2 2.35 21 2.35 3 2.37
5 0.004 0.238 0.432- 49 1.72 25 2.29 6 2.29 16 2.33
6 0.254 0.238 0.317- 50 1.72 24 2.29 5 2.29 8 2.33
7 0.004 0.311 0.062- 8 2.34 27 2.34 18 2.37
8 0.254 0.311 0.186- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.004 0.388 0.436- 10 2.34 29 2.34 11 2.36 16 2.37
10 0.254 0.388 0.313- 3 2.33 9 2.34 28 2.34 8 2.37
11 0.012 0.465 0.555- 32 2.34 9 2.36 2 2.37 13 2.38
12 0.018 0.541 0.955- 45 1.69 14 2.32 33 2.37 1 2.38
13 0.257 0.469 0.690- 30 2.38 11 2.38 19 2.46 14 2.48
14 0.241 0.552 0.813- 41 1.74 12 2.32 31 2.35 13 2.48
15 0.254 0.238 0.817- 51 1.64 34 2.29 17 2.33
16 0.004 0.311 0.562- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.254 0.311 0.686- 15 2.33 16 2.34 19 2.37
18 0.004 0.388 0.936- 19 2.34 38 2.34 7 2.37 1 2.41
19 0.254 0.388 0.813- 18 2.34 37 2.34 17 2.37 13 2.46
20 0.511 0.468 0.054- 48 2.03 3 2.38 22 2.39 37 2.40 31 2.50
21 0.517 0.544 0.434- 42 1.69 23 2.34 4 2.35 30 2.40
22 0.755 0.463 0.191- 29 2.32 23 2.32 1 2.39 20 2.39
23 0.763 0.540 0.305- 46 1.70 22 2.32 2 2.34 21 2.34
24 0.504 0.238 0.432- 6 2.29 25 2.29
25 0.754 0.238 0.317- 52 1.70 24 2.29 5 2.29 27 2.33
26 0.504 0.311 0.062- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.754 0.311 0.186- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.504 0.388 0.436- 10 2.34 29 2.34 30 2.40
29 0.754 0.388 0.313- 22 2.32 9 2.34 28 2.34 27 2.37
30 0.506 0.466 0.559- 32 2.35 13 2.38 28 2.40 21 2.40
31 0.489 0.553 0.940- 47 1.68 14 2.35 33 2.38 20 2.50
32 0.762 0.465 0.679- 11 2.34 30 2.35 33 2.42 38 2.44
33 0.756 0.530 0.842- 48 1.75 12 2.37 31 2.38 32 2.42
34 0.504 0.238 0.932- 53 1.70 35 2.29 15 2.29 26 2.33
35 0.754 0.238 0.817- 54 1.67 34 2.29 36 2.33
36 0.754 0.311 0.686- 35 2.33 16 2.34 38 2.37
37 0.504 0.388 0.936- 19 2.34 38 2.34 26 2.37 20 2.40
38 0.754 0.388 0.813- 18 2.34 37 2.34 36 2.37 32 2.44
39 0.106 0.668 0.788- 41 1.65 55 2.03 59 2.04 57 2.04
40 0.518 0.664 0.482- 42 1.66 75 1.69 58 2.05 56 2.06
41 0.185 0.611 0.742- 39 1.65 14 1.74
42 0.537 0.601 0.516- 40 1.66 21 1.69
43 0.984 0.594 0.527- 60 0.98 2 1.66
44 0.274 0.596 0.214- 61 1.02 4 1.70
45 0.029 0.592 0.053- 62 1.02 12 1.69
46 0.770 0.591 0.203- 63 1.00 23 1.70
47 0.511 0.604 0.038- 64 1.01 31 1.68
48 0.710 0.474 0.932- 65 1.00 33 1.75 20 2.03
49 0.988 0.184 0.529- 68 0.97 5 1.72
50 0.249 0.184 0.220- 69 0.98 6 1.72
51 0.184 0.178 0.790- 70 0.99 15 1.64
52 0.781 0.183 0.229- 71 0.99 25 1.70
53 0.514 0.186 0.029- 72 0.99 34 1.70
54 0.822 0.182 0.753- 73 1.00 35 1.67
55 0.258 0.701 0.921- 39 2.03
56 0.728 0.689 0.377- 40 2.06
57 0.855 0.661 0.851- 39 2.04
58 0.530 0.706 0.644- 40 2.05
59 0.082 0.720 0.645- 39 2.04
60 0.077 0.601 0.588- 43 0.98
61 0.174 0.596 0.152- 44 1.02
62 0.924 0.595 0.111- 45 1.02
63 0.669 0.597 0.146- 46 1.00
64 0.418 0.605 0.103- 47 1.01
65 0.815 0.452 0.950- 48 1.00
66 0.229 0.696 0.450- 75 1.02
67 0.297 0.661 0.326- 75 1.02
68 0.998 0.150 0.490- 49 0.97
69 0.131 0.174 0.195- 50 0.98
70 0.057 0.173 0.774- 51 0.99
71 0.698 0.179 0.160- 52 0.99
72 0.413 0.182 0.086- 53 0.99
73 0.859 0.184 0.664- 54 1.00
74 0.313 0.775 0.325-
75 0.332 0.679 0.407- 66 1.02 67 1.02 40 1.69
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 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
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 constrained configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
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 overall 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)
0.020729270 0.461647230 0.074959840
0.008938320 0.543218230 0.432888320
0.272332730 0.464351130 0.194711980
0.263275200 0.543100400 0.312434900
0.003628820 0.238090930 0.431813410
0.253628820 0.238090930 0.316828010
0.003628820 0.311008290 0.062430550
0.253628820 0.311008290 0.186210870
0.003628820 0.387512420 0.436043000
0.253628820 0.387512420 0.312598420
0.012139600 0.465409950 0.554908120
0.017918820 0.540574110 0.955285880
0.256904580 0.469096580 0.689982870
0.240902790 0.551535530 0.813254100
0.253628820 0.238090930 0.816828010
0.003628820 0.311008290 0.562430550
0.253628820 0.311008290 0.686210870
0.003628820 0.387512420 0.936043000
0.253628820 0.387512420 0.812598420
0.510557750 0.467607190 0.053680750
0.517413750 0.544453420 0.434440710
0.755132610 0.462886120 0.190566630
0.762594640 0.540323240 0.305482920
0.503628820 0.238090930 0.431813410
0.753628820 0.238090930 0.316828010
0.503628820 0.311008290 0.062430550
0.753628820 0.311008290 0.186210870
0.503628820 0.387512420 0.436043000
0.753628820 0.387512420 0.312598420
0.506320610 0.466203910 0.559435140
0.489047150 0.553266040 0.939836090
0.761989210 0.464838140 0.678779590
0.755609870 0.529980740 0.841882240
0.503628820 0.238090930 0.931813410
0.753628820 0.238090930 0.816828010
0.753628820 0.311008290 0.686210870
0.503628820 0.387512420 0.936043000
0.753628820 0.387512420 0.812598420
0.105765410 0.668012670 0.787651990
0.518121290 0.664498210 0.482427950
0.185490440 0.610693960 0.741925130
0.536588950 0.600839800 0.515879110
0.984276600 0.594491500 0.527442990
0.274075240 0.595508650 0.214180730
0.029058210 0.592237920 0.053082450
0.769875170 0.590807460 0.202682650
0.511447850 0.604181140 0.037836990
0.710164950 0.474472710 0.931848670
0.987842250 0.184372630 0.528988160
0.248974450 0.184095850 0.220204060
0.183659020 0.178184110 0.789707400
0.781040240 0.183239790 0.229275770
0.513868860 0.185586880 0.029230790
0.821714030 0.181798110 0.752529100
0.257741970 0.700500370 0.921018230
0.728453190 0.688556810 0.377482750
0.855418750 0.661415740 0.851030690
0.530033340 0.706096470 0.644203230
0.081939750 0.719691740 0.644653320
0.077133810 0.601029590 0.587889610
0.173659060 0.596446450 0.152319830
0.923728520 0.595194790 0.110722940
0.668598220 0.596840270 0.145684950
0.417815780 0.605478140 0.103406560
0.814726490 0.451974840 0.949644000
0.229407120 0.696342960 0.450371720
0.297434800 0.661155790 0.325894780
0.998289460 0.149907850 0.489834580
0.131318240 0.173781800 0.194606300
0.057490250 0.173095300 0.773998470
0.698240500 0.179175740 0.159934230
0.413450960 0.181631460 0.086161080
0.858620360 0.183585800 0.663952940
0.313398570 0.775113000 0.325112840
0.331616050 0.678911220 0.406727680
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
----------------------------------------------------------------------------------------
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= 189
number of dos NEDOS = 301 number of ions NIONS = 75
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 = 40 14 5 15 1
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 = 2 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 35.45 1.00 14.00
Ionic Valenz
ZVAL = 4.00 6.00 7.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.99 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 299.0000 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 = 0.13E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 28.04 189.25
Fermi-wavevector in a.u.,A,eV,Ry = 0.854412 1.614604 9.932518 0.730019
Thomas-Fermi vector in A = 1.971004
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
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 39
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)
0.02072927 0.46164723 0.07495984
0.00893832 0.54321823 0.43288832
0.27233273 0.46435113 0.19471198
0.26327520 0.54310040 0.31243490
0.00362882 0.23809093 0.43181341
0.25362882 0.23809093 0.31682801
0.00362882 0.31100829 0.06243055
0.25362882 0.31100829 0.18621087
0.00362882 0.38751242 0.43604300
0.25362882 0.38751242 0.31259842
0.01213960 0.46540995 0.55490812
0.01791882 0.54057411 0.95528588
0.25690458 0.46909658 0.68998287
0.24090279 0.55153553 0.81325410
0.25362882 0.23809093 0.81682801
0.00362882 0.31100829 0.56243055
0.25362882 0.31100829 0.68621087
0.00362882 0.38751242 0.93604300
0.25362882 0.38751242 0.81259842
0.51055775 0.46760719 0.05368075
0.51741375 0.54445342 0.43444071
0.75513261 0.46288612 0.19056663
0.76259464 0.54032324 0.30548292
0.50362882 0.23809093 0.43181341
0.75362882 0.23809093 0.31682801
0.50362882 0.31100829 0.06243055
0.75362882 0.31100829 0.18621087
0.50362882 0.38751242 0.43604300
0.75362882 0.38751242 0.31259842
0.50632061 0.46620391 0.55943514
0.48904715 0.55326604 0.93983609
0.76198921 0.46483814 0.67877959
0.75560987 0.52998074 0.84188224
0.50362882 0.23809093 0.93181341
0.75362882 0.23809093 0.81682801
0.75362882 0.31100829 0.68621087
0.50362882 0.38751242 0.93604300
0.75362882 0.38751242 0.81259842
0.10576541 0.66801267 0.78765199
0.51812129 0.66449821 0.48242795
0.18549044 0.61069396 0.74192513
0.53658895 0.60083980 0.51587911
0.98427660 0.59449150 0.52744299
0.27407524 0.59550865 0.21418073
0.02905821 0.59223792 0.05308245
0.76987517 0.59080746 0.20268265
0.51144785 0.60418114 0.03783699
0.71016495 0.47447271 0.93184867
0.98784225 0.18437263 0.52898816
0.24897445 0.18409585 0.22020406
0.18365902 0.17818411 0.78970740
0.78104024 0.18323979 0.22927577
0.51386886 0.18558688 0.02923079
0.82171403 0.18179811 0.75252910
0.25774197 0.70050037 0.92101823
0.72845319 0.68855681 0.37748275
0.85541875 0.66141574 0.85103069
0.53003334 0.70609647 0.64420323
0.08193975 0.71969174 0.64465332
0.07713381 0.60102959 0.58788961
0.17365906 0.59644645 0.15231983
0.92372852 0.59519479 0.11072294
0.66859822 0.59684027 0.14568495
0.41781578 0.60547814 0.10340656
0.81472649 0.45197484 0.94964400
0.22940712 0.69634296 0.45037172
0.29743480 0.66115579 0.32589478
0.99828946 0.14990785 0.48983458
0.13131824 0.17378180 0.19460630
0.05749025 0.17309530 0.77399847
0.69824050 0.17917574 0.15993423
0.41345096 0.18163146 0.08616108
0.85862036 0.18358580 0.66395294
0.31339857 0.77511300 0.32511284
0.33161605 0.67891122 0.40672768
position of ions in cartesian coordinates (Angst):
0.15885047 11.69177008 0.81235928
0.06849524 13.75765354 4.69132327
2.08691294 11.76024959 2.11014435
2.01750419 13.75466935 3.38593824
0.02780801 6.02993851 4.67967420
1.94358301 6.02993851 3.43354752
0.02780801 7.87665815 0.67657610
1.94358301 7.87665815 2.01801561
0.02780801 9.81421705 4.72551136
1.94358301 9.81421705 3.38771035
0.09302697 11.78706548 6.01368357
0.13731371 13.69068802 10.35268146
1.96868549 11.88043380 7.47752376
1.84606217 13.96829914 8.81344613
1.94358301 6.02993851 8.85217752
0.02780801 7.87665815 6.09520610
1.94358301 7.87665815 7.43664561
0.02780801 9.81421705 10.14414136
1.94358301 9.81421705 8.80634035
3.91245509 11.84271322 0.58175224
3.96499331 13.78893621 4.70814693
5.78665670 11.72314645 2.06522012
5.84383899 13.68433444 3.31059783
3.85935801 6.02993851 4.67967420
5.77513301 6.02993851 3.43354752
3.85935801 7.87665815 0.67657610
5.77513301 7.87665815 2.01801561
3.85935801 9.81421705 4.72551136
5.77513301 9.81421705 3.38771035
3.87998547 11.80717347 6.06274407
3.74761722 14.01212638 10.18524806
5.83919952 11.77258370 7.35611090
5.79031399 13.42239822 9.12369672
3.85935801 6.02993851 10.09830420
5.77513301 6.02993851 8.85217752
5.77513301 7.87665815 7.43664561
3.85935801 9.81421705 10.14414136
5.77513301 9.81421705 8.80634035
0.81049091 16.91822248 8.53598941
3.97041526 16.82921457 5.22819713
1.42143179 15.46655737 8.04043553
4.11193478 15.21698894 5.59071604
7.54261001 15.05621063 5.71603682
2.10026597 15.08197117 2.32113226
0.22267597 14.99913601 0.57526831
5.89963042 14.96290789 2.19652458
3.91927602 15.30161239 0.41004930
5.44206503 12.01659075 10.09868632
7.56993395 4.66945810 5.73278223
1.90791611 4.66244832 2.38640865
1.40739744 4.51272641 8.55826442
5.98518946 4.64076757 2.48472113
3.93782846 4.70021044 0.31678167
6.29687678 4.60425529 8.15535351
1.97510249 17.74101247 9.98131402
5.58220964 17.43852748 4.09087871
6.55515942 16.75114731 9.22284086
4.06169849 17.88274042 6.98139790
0.62791250 18.22705695 6.98627564
0.59108410 15.22179560 6.37111255
1.33076674 15.10572208 1.65072960
7.07862402 15.07402229 1.19993329
5.12353502 15.11569605 1.57882568
3.20176410 15.33446047 1.12064378
6.24333057 11.44680519 10.29153894
1.75796970 17.63572107 4.88079543
2.27927262 16.74456377 3.53180646
7.64999196 3.79659619 5.30846470
1.00630480 4.40123262 2.10899907
0.44055353 4.38384619 8.38802266
5.35068678 4.53784063 1.73324883
3.16831605 4.60003468 0.93375003
6.57969368 4.64953069 7.19543064
2.40160458 19.63066686 3.52333238
2.54120695 17.19424134 4.40781362
--------------------------------------------------------------------------------------------------------
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 477773. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8405. kBytes
fftplans : 26165. kBytes
grid : 99554. kBytes
one-center: 460. kBytes
wavefun : 313189. 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 299.0000000 magnetization 0.4450000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2347
Maximum index for augmentation-charges 1513 (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 : 3141
total energy-change (2. order) : 0.1800914E+04 (-0.1020865E+05)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23555.45242408
-Hartree energ DENC = -35036.20225626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.11352025
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.01853245
eigenvalues EBANDS = -366.33095927
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1800.91419578 eV
energy without entropy = 1800.89566333 energy(sigma->0) = 1800.90801830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3996
total energy-change (2. order) :-0.1916619E+04 (-0.1839304E+04)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23555.45242408
-Hartree energ DENC = -35036.20225626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.11352025
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.03744165
eigenvalues EBANDS = -2282.89382450
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.70464354 eV
energy without entropy = -115.66720190 energy(sigma->0) = -115.69216299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3447
total energy-change (2. order) :-0.2906958E+03 (-0.2868804E+03)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23555.45242408
-Hartree energ DENC = -35036.20225626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.11352025
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.04581690
eigenvalues EBANDS = -2573.58129699
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.40049129 eV
energy without entropy = -406.35467439 energy(sigma->0) = -406.38521899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3717
total energy-change (2. order) :-0.1315785E+02 (-0.1310352E+02)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23555.45242408
-Hartree energ DENC = -35036.20225626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.11352025
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.04543310
eigenvalues EBANDS = -2586.73953407
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -419.55834457 eV
energy without entropy = -419.51291147 energy(sigma->0) = -419.54320021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3978
total energy-change (2. order) :-0.4695357E+00 (-0.4692860E+00)
number of electron 299.0000156 magnetization 0.5051963
augmentation part -2.3157868 magnetization -0.5829510
Broyden mixing:
rms(total) = 0.40704E+01 rms(broyden)= 0.40679E+01
rms(prec ) = 0.42201E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23555.45242408
-Hartree energ DENC = -35036.20225626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.11352025
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.04499925
eigenvalues EBANDS = -2587.20950358
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.02788023 eV
energy without entropy = -419.98288098 energy(sigma->0) = -420.01288048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3816
total energy-change (2. order) : 0.2780650E+02 (-0.1413962E+02)
number of electron 299.0000129 magnetization 0.5789581
augmentation part -3.9026204 magnetization -0.6576033
Broyden mixing:
rms(total) = 0.24202E+01 rms(broyden)= 0.24195E+01
rms(prec ) = 0.24477E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0656
1.0656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23555.45242408
-Hartree energ DENC = -35379.05159719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 197.12643888
PAW double counting = 16584.47779980 -15914.32123255
entropy T*S EENTRO = -0.02206777
eigenvalues EBANDS = -2234.08876945
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.22138031 eV
energy without entropy = -392.19931254 energy(sigma->0) = -392.21402439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3231
total energy-change (2. order) :-0.1312975E+01 (-0.1890617E+01)
number of electron 299.0000129 magnetization 0.6833852
augmentation part -4.4650617 magnetization -0.7675165
Broyden mixing:
rms(total) = 0.11244E+01 rms(broyden)= 0.11241E+01
rms(prec ) = 0.11475E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1725
1.1725 1.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23555.45242408
-Hartree energ DENC = -35451.97979939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.61190169
PAW double counting = 24002.06546959 -23333.07014821
entropy T*S EENTRO = -0.02628813
eigenvalues EBANDS = -2165.79353895
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.53435541 eV
energy without entropy = -393.50806729 energy(sigma->0) = -393.52559270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3519
total energy-change (2. order) : 0.1058461E+01 (-0.4142640E+00)
number of electron 299.0000132 magnetization 0.8104501
augmentation part -4.2604249 magnetization -0.6568183
Broyden mixing:
rms(total) = 0.52971E+00 rms(broyden)= 0.52967E+00
rms(prec ) = 0.54321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3459
2.0352 1.0013 1.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23555.45242408
-Hartree energ DENC = -35477.37931825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.70713599
PAW double counting = 27063.78618226 -26394.88735381
entropy T*S EENTRO = -0.02319928
eigenvalues EBANDS = -2141.33738929
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.47589441 eV
energy without entropy = -392.45269513 energy(sigma->0) = -392.46816131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) :-0.6639515E+00 (-0.1812107E+00)
number of electron 299.0000131 magnetization 0.8861047
augmentation part -4.1727825 magnetization -0.7351410
Broyden mixing:
rms(total) = 0.21322E+00 rms(broyden)= 0.21320E+00
rms(prec ) = 0.24656E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3101
2.4669 1.0397 1.0397 0.6942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23555.45242408
-Hartree energ DENC = -35520.59688071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.48609671
PAW double counting = 29262.77710138 -28594.53716810
entropy T*S EENTRO = -0.01594663
eigenvalues EBANDS = -2100.91109652
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.13984589 eV
energy without entropy = -393.12389927 energy(sigma->0) = -393.13453035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3582
total energy-change (2. order) :-0.1313498E+00 (-0.1095408E+00)
number of electron 299.0000131 magnetization 0.9449459
augmentation part -4.1933212 magnetization -0.5870895
Broyden mixing:
rms(total) = 0.97169E-01 rms(broyden)= 0.97154E-01
rms(prec ) = 0.11106E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2142
2.5355 1.0730 1.0730 0.8400 0.5497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23555.45242408
-Hartree energ DENC = -35546.87040804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.38341299
PAW double counting = 29884.81961171 -29216.71267821
entropy T*S EENTRO = -0.02410275
eigenvalues EBANDS = -2075.52507940
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.27119573 eV
energy without entropy = -393.24709298 energy(sigma->0) = -393.26316148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3258
total energy-change (2. order) :-0.5588642E-01 (-0.1874133E-01)
number of electron 299.0000131 magnetization 1.0207873
augmentation part -4.2145280 magnetization -0.6096929
Broyden mixing:
rms(total) = 0.63205E-01 rms(broyden)= 0.63191E-01
rms(prec ) = 0.66924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1888
2.5659 1.3202 0.9584 0.9584 0.8395 0.4902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23555.45242408
-Hartree energ DENC = -35550.92106303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.53959864
PAW double counting = 29931.46988507 -29263.32711896
entropy T*S EENTRO = -0.01856491
eigenvalues EBANDS = -2071.72786693
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.32708215 eV
energy without entropy = -393.30851724 energy(sigma->0) = -393.32089385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3420
total energy-change (2. order) :-0.7122529E-01 (-0.6252581E-02)
number of electron 299.0000132 magnetization 1.0877512
augmentation part -4.2220824 magnetization -0.6037820
Broyden mixing:
rms(total) = 0.44427E-01 rms(broyden)= 0.44416E-01
rms(prec ) = 0.47619E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1841
2.5626 1.7823 0.9432 0.9432 0.7594 0.7594 0.5385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23555.45242408
-Hartree energ DENC = -35555.06359314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.49022766
PAW double counting = 29851.33728973 -29183.12776060
entropy T*S EENTRO = -0.01635720
eigenvalues EBANDS = -2067.67616187
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.39830744 eV
energy without entropy = -393.38195024 energy(sigma->0) = -393.39285504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3663
total energy-change (2. order) :-0.4143264E-01 (-0.1160470E-02)
number of electron 299.0000132 magnetization 1.1683239
augmentation part -4.2140587 magnetization -0.5430947
Broyden mixing:
rms(total) = 0.26232E-01 rms(broyden)= 0.26228E-01
rms(prec ) = 0.28566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2064
2.5592 2.0945 0.9663 0.9663 0.9200 0.9200 0.7081 0.5170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23555.45242408
-Hartree energ DENC = -35558.15858031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.45403938
PAW double counting = 29766.35922513 -29098.10933164
entropy T*S EENTRO = -0.01523922
eigenvalues EBANDS = -2064.62790140
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.43974008 eV
energy without entropy = -393.42450087 energy(sigma->0) = -393.43466034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3708
total energy-change (2. order) :-0.3818267E-01 (-0.9671034E-03)
number of electron 299.0000132 magnetization 1.2404016
augmentation part -4.2094390 magnetization -0.4971054
Broyden mixing:
rms(total) = 0.17898E-01 rms(broyden)= 0.17892E-01
rms(prec ) = 0.19658E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2068
2.5186 2.5186 0.9520 0.9520 1.0370 0.8688 0.8688 0.5201 0.6251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23555.45242408
-Hartree energ DENC = -35561.65185572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.45451977
PAW double counting = 29714.87132229 -29046.59981479
entropy T*S EENTRO = -0.01379806
eigenvalues EBANDS = -2061.19634422
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.47792275 eV
energy without entropy = -393.46412469 energy(sigma->0) = -393.47332340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3429
total energy-change (2. order) :-0.2676397E-01 (-0.4288073E-03)
number of electron 299.0000132 magnetization 1.3194190
augmentation part -4.2084989 magnetization -0.4471298
Broyden mixing:
rms(total) = 0.14602E-01 rms(broyden)= 0.14601E-01
rms(prec ) = 0.16003E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2365
2.6668 2.6668 1.3518 0.8752 0.8752 0.9923 0.9923 0.8028 0.5156 0.6264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23555.45242408
-Hartree energ DENC = -35564.21336914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.45290267
PAW double counting = 29682.96319302 -29014.68169237
entropy T*S EENTRO = -0.01216939
eigenvalues EBANDS = -2058.67159947
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.50468672 eV
energy without entropy = -393.49251733 energy(sigma->0) = -393.50063025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3321
total energy-change (2. order) :-0.2524087E-01 (-0.4669687E-03)
number of electron 299.0000132 magnetization 1.4406929
augmentation part -4.2074495 magnetization -0.3500909
Broyden mixing:
rms(total) = 0.12280E-01 rms(broyden)= 0.12279E-01
rms(prec ) = 0.13195E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3151
3.3016 2.5724 2.0405 0.9037 0.9037 0.9466 0.9466 0.9633 0.7736 0.5144
0.6001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23555.45242408
-Hartree energ DENC = -35566.71969768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.45864299
PAW double counting = 29676.15979841 -29007.87621369
entropy T*S EENTRO = -0.01074710
eigenvalues EBANDS = -2056.19975848
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.52992759 eV
energy without entropy = -393.51918049 energy(sigma->0) = -393.52634522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3321
total energy-change (2. order) :-0.3765866E-01 (-0.7211893E-03)
number of electron 299.0000132 magnetization 1.5519878
augmentation part -4.2074006 magnetization -0.2775769
Broyden mixing:
rms(total) = 0.10599E-01 rms(broyden)= 0.10597E-01
rms(prec ) = 0.11062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4221
4.5053 2.4622 2.4622 1.2156 1.0228 1.0228 0.8493 0.8493 0.7699 0.7699
0.5136 0.6228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23555.45242408
-Hartree energ DENC = -35570.05421372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.46774692
PAW double counting = 29684.27174812 -29015.99076231
entropy T*S EENTRO = -0.00821357
eigenvalues EBANDS = -2052.91193967
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.56758625 eV
energy without entropy = -393.55937268 energy(sigma->0) = -393.56484839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) :-0.3361773E-01 (-0.4528463E-03)
number of electron 299.0000132 magnetization 1.6652091
augmentation part -4.2081663 magnetization -0.1982370
Broyden mixing:
rms(total) = 0.90368E-02 rms(broyden)= 0.90357E-02
rms(prec ) = 0.93233E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5388
6.2302 2.5168 2.5168 1.2012 1.0692 1.0692 0.9189 0.9189 0.8641 0.8641
0.5160 0.7107 0.6087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23555.45242408
-Hartree energ DENC = -35572.32825321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.46059720
PAW double counting = 29693.41309925 -29025.13452961
entropy T*S EENTRO = -0.00575039
eigenvalues EBANDS = -2050.66441519
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.60120398 eV
energy without entropy = -393.59545359 energy(sigma->0) = -393.59928718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3501
total energy-change (2. order) :-0.2391799E-01 (-0.3971675E-03)
number of electron 299.0000132 magnetization 1.7197985
augmentation part -4.2091704 magnetization -0.1696200
Broyden mixing:
rms(total) = 0.77650E-02 rms(broyden)= 0.77627E-02
rms(prec ) = 0.79582E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5702
7.2131 2.5703 2.5703 1.2602 1.0193 1.0193 1.0535 1.0535 0.8134 0.8134
0.5154 0.7350 0.7350 0.6114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23555.45242408
-Hartree energ DENC = -35574.21438232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.45563055
PAW double counting = 29698.50736919 -29030.22989676
entropy T*S EENTRO = -0.00379788
eigenvalues EBANDS = -2048.79809271
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.62512196 eV
energy without entropy = -393.62132408 energy(sigma->0) = -393.62385600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3690
total energy-change (2. order) :-0.1173473E-01 (-0.1019732E-03)
number of electron 299.0000132 magnetization 1.7783135
augmentation part -4.2079082 magnetization -0.1200588
Broyden mixing:
rms(total) = 0.73850E-02 rms(broyden)= 0.73838E-02
rms(prec ) = 0.76086E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5959
7.7567 2.5680 2.5680 1.5941 1.1623 1.1623 0.9125 0.9125 0.9560 0.9560
0.8687 0.7637 0.5151 0.6211 0.6211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23555.45242408
-Hartree energ DENC = -35574.53345573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.43937941
PAW double counting = 29697.61160802 -29029.33280137
entropy T*S EENTRO = -0.00315385
eigenvalues EBANDS = -2048.47648114
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.63685669 eV
energy without entropy = -393.63370284 energy(sigma->0) = -393.63580541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3645
total energy-change (2. order) :-0.1195526E-01 (-0.9985800E-04)
number of electron 299.0000132 magnetization 1.8113315
augmentation part -4.2064159 magnetization -0.0955645
Broyden mixing:
rms(total) = 0.57448E-02 rms(broyden)= 0.57427E-02
rms(prec ) = 0.59574E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6121
8.4491 2.5565 2.5565 2.0875 1.2093 1.2093 0.8960 0.8960 0.9958 0.8443
0.8443 0.8165 0.5155 0.6195 0.6486 0.6486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23555.45242408
-Hartree energ DENC = -35574.60213210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.41889276
PAW double counting = 29692.90496654 -29024.62333803
entropy T*S EENTRO = -0.00251328
eigenvalues EBANDS = -2048.40273582
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.64881195 eV
energy without entropy = -393.64629867 energy(sigma->0) = -393.64797419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3654
total energy-change (2. order) :-0.5708880E-02 (-0.3872265E-04)
number of electron 299.0000132 magnetization 1.8603057
augmentation part -4.2061777 magnetization -0.0508526
Broyden mixing:
rms(total) = 0.53405E-02 rms(broyden)= 0.53397E-02
rms(prec ) = 0.55243E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6783
9.2816 3.1189 2.7011 2.3976 0.9467 0.9467 0.9416 0.9416 0.9607 0.9607
1.0850 0.9573 0.8728 0.5153 0.6906 0.6060 0.6060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23555.45242408
-Hartree energ DENC = -35574.60075666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.41209878
PAW double counting = 29693.09755119 -29024.81531208
entropy T*S EENTRO = -0.00218400
eigenvalues EBANDS = -2048.40396603
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.65452083 eV
energy without entropy = -393.65233682 energy(sigma->0) = -393.65379283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3618
total energy-change (2. order) :-0.5680673E-02 (-0.4013512E-04)
number of electron 299.0000132 magnetization 1.8791261
augmentation part -4.2063965 magnetization -0.0373987
Broyden mixing:
rms(total) = 0.34101E-02 rms(broyden)= 0.34093E-02
rms(prec ) = 0.35283E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6955
10.0516 3.4905 2.4525 2.4525 1.0854 1.0854 1.2843 0.9244 0.9244 0.9607
0.9607 0.8622 0.8622 0.7420 0.5152 0.6740 0.5957 0.5957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23555.45242408
-Hartree energ DENC = -35574.42633654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.40086725
PAW double counting = 29695.48670000 -29027.20478416
entropy T*S EENTRO = -0.00175606
eigenvalues EBANDS = -2048.57293996
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.66020150 eV
energy without entropy = -393.65844544 energy(sigma->0) = -393.65961615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------