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 19:47:31
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 0.019 0.461 0.075- 3 2.32 12 2.38 22 2.40 18 2.41
2 0.007 0.543 0.434- 43 1.66 23 2.34 4 2.35 11 2.37
3 0.270 0.464 0.195- 1 2.32 10 2.33 4 2.37 20 2.39
4 0.261 0.542 0.312- 44 1.70 21 2.35 2 2.35 3 2.37
5 0.002 0.238 0.432- 49 1.72 25 2.29 6 2.29 16 2.33
6 0.252 0.238 0.317- 50 1.72 24 2.29 5 2.29 8 2.33
7 0.002 0.311 0.063- 8 2.34 27 2.34 18 2.37
8 0.252 0.311 0.187- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.002 0.387 0.436- 10 2.34 29 2.34 11 2.35 16 2.37
10 0.252 0.387 0.313- 3 2.33 9 2.34 28 2.34 8 2.37
11 0.010 0.465 0.555- 32 2.34 9 2.35 2 2.37 13 2.38
12 0.016 0.540 0.956- 45 1.68 14 2.32 33 2.37 1 2.38
13 0.255 0.469 0.691- 11 2.38 30 2.38 19 2.46 14 2.48
14 0.239 0.551 0.813- 41 1.72 12 2.32 31 2.34 13 2.48
15 0.252 0.238 0.817- 51 1.63 34 2.29 17 2.33
16 0.002 0.311 0.563- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.252 0.311 0.687- 15 2.33 16 2.34 19 2.37
18 0.002 0.387 0.936- 19 2.34 38 2.34 7 2.37 1 2.41
19 0.252 0.387 0.813- 18 2.34 37 2.34 17 2.37 13 2.46
20 0.510 0.467 0.053- 48 2.01 3 2.39 37 2.40 22 2.40 31 2.50
21 0.514 0.545 0.435- 42 1.68 23 2.35 4 2.35 30 2.41
22 0.753 0.463 0.192- 29 2.32 23 2.33 20 2.40 1 2.40
23 0.760 0.540 0.307- 46 1.69 22 2.33 2 2.34 21 2.35
24 0.502 0.238 0.432- 6 2.29 25 2.29
25 0.752 0.238 0.317- 52 1.69 24 2.29 5 2.29 27 2.33
26 0.502 0.311 0.063- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.752 0.311 0.187- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.502 0.387 0.436- 10 2.34 29 2.34 30 2.41
29 0.752 0.387 0.313- 22 2.32 9 2.34 28 2.34 27 2.37
30 0.504 0.466 0.559- 32 2.35 13 2.38 28 2.41 21 2.41
31 0.487 0.553 0.940- 47 1.68 14 2.34 33 2.38 20 2.50
32 0.760 0.464 0.679- 11 2.34 30 2.35 33 2.42 38 2.44
33 0.754 0.530 0.843- 48 1.75 12 2.37 31 2.38 32 2.42
34 0.502 0.238 0.932- 53 1.70 35 2.29 15 2.29 26 2.33
35 0.752 0.238 0.817- 54 1.67 34 2.29 36 2.33
36 0.752 0.311 0.687- 35 2.33 16 2.34 38 2.37
37 0.502 0.387 0.936- 19 2.34 38 2.34 26 2.37 20 2.40
38 0.752 0.387 0.813- 18 2.34 37 2.34 36 2.37 32 2.44
39 0.108 0.668 0.786- 41 1.66 59 2.02 55 2.03 57 2.05
40 0.522 0.666 0.483- 42 1.66 75 1.71 58 2.04 56 2.06
41 0.188 0.610 0.742- 39 1.66 14 1.72
42 0.523 0.602 0.513- 40 1.66 21 1.68
43 0.980 0.593 0.531- 60 0.98 2 1.66
44 0.273 0.595 0.216- 61 1.02 4 1.70
45 0.028 0.591 0.055- 62 1.02 12 1.68
46 0.768 0.590 0.203- 63 1.00 23 1.69
47 0.510 0.604 0.039- 64 1.01 31 1.68
48 0.708 0.474 0.932- 65 1.00 33 1.75 20 2.01
49 0.986 0.184 0.529- 68 0.97 5 1.72
50 0.248 0.184 0.220- 69 0.98 6 1.72
51 0.181 0.178 0.791- 70 0.99 15 1.63
52 0.780 0.183 0.230- 71 0.99 25 1.69
53 0.512 0.185 0.030- 72 0.99 34 1.70
54 0.820 0.181 0.753- 73 1.00 35 1.67
55 0.257 0.700 0.922- 39 2.03
56 0.742 0.688 0.386- 40 2.06
57 0.857 0.660 0.850- 39 2.05
58 0.539 0.706 0.647- 40 2.04
59 0.087 0.718 0.643- 39 2.02
60 0.078 0.603 0.584- 43 0.98
61 0.172 0.597 0.155- 44 1.02
62 0.922 0.595 0.112- 45 1.02
63 0.666 0.597 0.146- 46 1.00
64 0.416 0.605 0.104- 47 1.01
65 0.813 0.451 0.951- 48 1.00
66 0.305 0.722 0.395- 75 1.05
67 0.302 0.661 0.332- 75 1.03
68 0.996 0.149 0.490- 49 0.97
69 0.130 0.173 0.196- 50 0.98
70 0.055 0.173 0.775- 51 0.99
71 0.697 0.178 0.161- 52 0.99
72 0.412 0.181 0.086- 53 0.99
73 0.856 0.183 0.664- 54 1.00
74 0.319 0.775 0.332-
75 0.331 0.682 0.410- 67 1.03 66 1.05 40 1.71
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)
0.018723030 0.461276600 0.074944190
0.006748190 0.542547300 0.433937550
0.270317620 0.463651070 0.194657820
0.260907970 0.542244660 0.312477900
0.001814410 0.237601720 0.432153050
0.251814410 0.237601720 0.317167650
0.001814410 0.310519080 0.062770190
0.251814410 0.310519080 0.186550510
0.001814410 0.387023210 0.436382640
0.251814410 0.387023210 0.312938060
0.010305020 0.464734610 0.555370660
0.016498910 0.540397740 0.955714370
0.255005580 0.468691340 0.690762180
0.239499200 0.551348600 0.813373050
0.251814410 0.237601720 0.817167650
0.001814410 0.310519080 0.562770190
0.251814410 0.310519080 0.686550510
0.001814410 0.387023210 0.936382640
0.251814410 0.387023210 0.812938060
0.509597930 0.467222470 0.053364520
0.513732720 0.544920150 0.434578160
0.752993570 0.462675870 0.191957910
0.760161660 0.540404810 0.306509800
0.501814410 0.237601720 0.432153050
0.751814410 0.237601720 0.317167650
0.501814410 0.310519080 0.062770190
0.751814410 0.310519080 0.186550510
0.501814410 0.387023210 0.436382640
0.751814410 0.387023210 0.312938060
0.504171810 0.466224240 0.559208480
0.487090720 0.552808270 0.940341750
0.759897800 0.464458500 0.679322060
0.754097210 0.529610850 0.842767180
0.501814410 0.237601720 0.932153050
0.751814410 0.237601720 0.817167650
0.751814410 0.310519080 0.686550510
0.501814410 0.387023210 0.936382640
0.751814410 0.387023210 0.812938060
0.108016920 0.667894080 0.786472260
0.522152240 0.666285490 0.483065170
0.187993080 0.610101270 0.742121710
0.523406130 0.602136840 0.512514940
0.979831810 0.592753450 0.530547050
0.272896240 0.595150030 0.216198750
0.027855530 0.591440200 0.054804720
0.767868480 0.590498490 0.203161130
0.509786300 0.603569960 0.038554710
0.708009040 0.473863670 0.932351830
0.985708290 0.183914760 0.529318410
0.247632400 0.183725840 0.220343640
0.181324650 0.177736810 0.790705520
0.779638450 0.182732460 0.229816160
0.512179100 0.185143170 0.029525980
0.819780560 0.181312030 0.752942920
0.257285630 0.699654960 0.922345010
0.741922930 0.687959690 0.386434040
0.857464610 0.659672720 0.850021410
0.538712820 0.705800950 0.647090440
0.087286080 0.718162350 0.642996660
0.077927220 0.602803230 0.583829930
0.172120420 0.596683550 0.154688180
0.921933240 0.594752120 0.111669870
0.666326430 0.596674820 0.146319780
0.416050080 0.605423140 0.103838270
0.812697760 0.451459880 0.950685200
0.305121020 0.721940120 0.394601020
0.301884530 0.660534210 0.331988720
0.996013700 0.149386390 0.490426160
0.130107260 0.172714330 0.196101720
0.055204720 0.172602610 0.774748510
0.696778750 0.178455610 0.160585440
0.411608300 0.181098980 0.086295240
0.856493220 0.183059120 0.664295190
0.319418680 0.775391270 0.332213080
0.331420260 0.681654890 0.410235960
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)
0.01872303 0.46127660 0.07494419
0.00674819 0.54254730 0.43393755
0.27031762 0.46365107 0.19465782
0.26090797 0.54224466 0.31247790
0.00181441 0.23760172 0.43215305
0.25181441 0.23760172 0.31716765
0.00181441 0.31051908 0.06277019
0.25181441 0.31051908 0.18655051
0.00181441 0.38702321 0.43638264
0.25181441 0.38702321 0.31293806
0.01030502 0.46473461 0.55537066
0.01649891 0.54039774 0.95571437
0.25500558 0.46869134 0.69076218
0.23949920 0.55134860 0.81337305
0.25181441 0.23760172 0.81716765
0.00181441 0.31051908 0.56277019
0.25181441 0.31051908 0.68655051
0.00181441 0.38702321 0.93638264
0.25181441 0.38702321 0.81293806
0.50959793 0.46722247 0.05336452
0.51373272 0.54492015 0.43457816
0.75299357 0.46267587 0.19195791
0.76016166 0.54040481 0.30650980
0.50181441 0.23760172 0.43215305
0.75181441 0.23760172 0.31716765
0.50181441 0.31051908 0.06277019
0.75181441 0.31051908 0.18655051
0.50181441 0.38702321 0.43638264
0.75181441 0.38702321 0.31293806
0.50417181 0.46622424 0.55920848
0.48709072 0.55280827 0.94034175
0.75989780 0.46445850 0.67932206
0.75409721 0.52961085 0.84276718
0.50181441 0.23760172 0.93215305
0.75181441 0.23760172 0.81716765
0.75181441 0.31051908 0.68655051
0.50181441 0.38702321 0.93638264
0.75181441 0.38702321 0.81293806
0.10801692 0.66789408 0.78647226
0.52215224 0.66628549 0.48306517
0.18799308 0.61010127 0.74212171
0.52340613 0.60213684 0.51251494
0.97983181 0.59275345 0.53054705
0.27289624 0.59515003 0.21619875
0.02785553 0.59144020 0.05480472
0.76786848 0.59049849 0.20316113
0.50978630 0.60356996 0.03855471
0.70800904 0.47386367 0.93235183
0.98570829 0.18391476 0.52931841
0.24763240 0.18372584 0.22034364
0.18132465 0.17773681 0.79070552
0.77963845 0.18273246 0.22981616
0.51217910 0.18514317 0.02952598
0.81978056 0.18131203 0.75294292
0.25728563 0.69965496 0.92234501
0.74192293 0.68795969 0.38643404
0.85746461 0.65967272 0.85002141
0.53871282 0.70580095 0.64709044
0.08728608 0.71816235 0.64299666
0.07792722 0.60280323 0.58382993
0.17212042 0.59668355 0.15468818
0.92193324 0.59475212 0.11166987
0.66632643 0.59667482 0.14631978
0.41605008 0.60542314 0.10383827
0.81269776 0.45145988 0.95068520
0.30512102 0.72194012 0.39460102
0.30188453 0.66053421 0.33198872
0.99601370 0.14938639 0.49042616
0.13010726 0.17271433 0.19610172
0.05520472 0.17260261 0.77474851
0.69677875 0.17845561 0.16058544
0.41160830 0.18109898 0.08629524
0.85649322 0.18305912 0.66429519
0.31941868 0.77539127 0.33221308
0.33142026 0.68165489 0.41023596
position of ions in cartesian coordinates (Angst):
0.14347645 11.68238343 0.81218967
0.05171205 13.74066143 4.70269405
2.07147095 11.74251973 2.10955741
1.99936386 13.73299671 3.38640425
0.01390401 6.01754868 4.68335496
1.92967901 6.01754868 3.43722829
0.01390401 7.86426832 0.68025687
1.92967901 7.86426832 2.02169638
0.01390401 9.80182722 4.72919213
1.92967901 9.80182722 3.39139112
0.07896840 11.76996168 6.01869624
0.12643280 13.68622124 10.35732511
1.95413326 11.87017062 7.48596934
1.83530632 13.96356491 8.81473522
1.92967901 6.01754868 8.85585829
0.01390401 7.86426832 6.09888687
1.92967901 7.86426832 7.44032638
0.01390401 9.80182722 10.14782213
1.92967901 9.80182722 8.81002112
3.90509990 11.83296972 0.57832518
3.93678521 13.80075670 4.70963651
5.77026503 11.71782162 2.08029778
5.82519482 13.68640030 3.32172640
3.84545401 6.01754868 4.68335496
5.76122901 6.01754868 3.43722829
3.84545401 7.86426832 0.68025687
5.76122901 7.86426832 2.02169638
3.84545401 9.80182722 4.72919213
5.76122901 9.80182722 3.39139112
3.86351900 11.80768835 6.06028769
3.73262490 14.00053281 10.19072803
5.82317283 11.76296886 7.36198979
5.77872233 13.41303031 9.13328705
3.84545401 6.01754868 10.10198496
5.76122901 6.01754868 8.85585829
5.76122901 7.86426832 7.44032638
3.84545401 9.80182722 10.14782213
5.76122901 9.80182722 8.81002112
0.82774446 16.91521905 8.52320436
4.00130483 16.87447958 5.23510284
1.44060977 15.45154678 8.04256592
4.01091351 15.24983804 5.55425766
7.50854914 15.01219243 5.74967632
2.09123118 15.07288869 2.34300207
0.21345971 14.97893279 0.59393300
5.88425295 14.95508286 2.20170999
3.90654340 15.28613352 0.41782742
5.42554407 12.00116608 10.10413919
7.55358120 4.65786199 5.73636123
1.89763184 4.65307737 2.38792132
1.38950893 4.50139800 8.56908130
5.97444741 4.62791883 2.49057748
3.92487966 4.68897295 0.31998072
6.28206041 4.59194473 8.15983819
1.97160551 17.71960145 9.99569268
5.68542960 17.42340470 4.18788616
6.57083705 16.70700324 9.21190303
4.12821021 17.87525602 7.01268734
0.66888196 18.18832331 6.96832198
0.59716408 15.26671516 6.32711675
1.31897599 15.11172692 1.67639603
7.06486661 15.06281114 1.21019542
5.10612607 15.11150583 1.58570550
3.18823337 15.33306753 1.12532233
6.22778420 11.43376321 10.30282269
2.33817289 18.28399987 4.27639385
2.31337134 16.72882151 3.59784808
7.63255258 3.78338959 5.31487581
0.99702494 4.37419766 2.12520533
0.42303929 4.37136822 8.39615104
5.33948524 4.51960247 1.74030617
3.15419556 4.58654899 0.93520395
6.56339319 4.63619188 7.19913969
2.44773729 19.63771438 3.60027952
2.53970659 17.26372808 4.44583376
--------------------------------------------------------------------------------------------------------
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 477776. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8408. 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 2350
Maximum index for augmentation-charges 1514 (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) : 0.1800218E+04 (-0.1020844E+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 = 23449.67412111
-Hartree energ DENC = -34930.91927867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.10088344
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.01186959
eigenvalues EBANDS = -366.51225274
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1800.21827727 eV
energy without entropy = 1800.20640768 energy(sigma->0) = 1800.21432074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3987
total energy-change (2. order) :-0.1914996E+04 (-0.1835865E+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 = 23449.67412111
-Hartree energ DENC = -34930.91927867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.10088344
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.01540306
eigenvalues EBANDS = -2281.48120527
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.77794791 eV
energy without entropy = -114.76254485 energy(sigma->0) = -114.77281355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3474
total energy-change (2. order) :-0.2923301E+03 (-0.2886056E+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 = 23449.67412111
-Hartree energ DENC = -34930.91927867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.10088344
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.04731899
eigenvalues EBANDS = -2573.77935780
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.10801636 eV
energy without entropy = -407.06069738 energy(sigma->0) = -407.09224337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3735
total energy-change (2. order) :-0.1298381E+02 (-0.1293013E+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 = 23449.67412111
-Hartree energ DENC = -34930.91927867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.10088344
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.05394769
eigenvalues EBANDS = -2586.75653470
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.09182197 eV
energy without entropy = -420.03787428 energy(sigma->0) = -420.07383941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3906
total energy-change (2. order) :-0.4647821E+00 (-0.4645382E+00)
number of electron 299.0000075 magnetization 0.4307361
augmentation part -2.2835227 magnetization 0.1299885
Broyden mixing:
rms(total) = 0.40817E+01 rms(broyden)= 0.40793E+01
rms(prec ) = 0.42461E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23449.67412111
-Hartree energ DENC = -34930.91927867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.10088344
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.05407593
eigenvalues EBANDS = -2587.22118853
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.55660403 eV
energy without entropy = -420.50252811 energy(sigma->0) = -420.53857872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3897
total energy-change (2. order) : 0.2484592E+02 (-0.1518702E+02)
number of electron 299.0000066 magnetization 0.3918400
augmentation part -3.9636104 magnetization 0.3966806
Broyden mixing:
rms(total) = 0.25286E+01 rms(broyden)= 0.25278E+01
rms(prec ) = 0.26125E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0074
1.0074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23449.67412111
-Hartree energ DENC = -35255.45534876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.74026894
PAW double counting = 16578.67876531 -15908.58158916
entropy T*S EENTRO = 0.06322335
eigenvalues EBANDS = -2254.03575130
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.71068662 eV
energy without entropy = -395.77390996 energy(sigma->0) = -395.73176107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3474
total energy-change (2. order) : 0.5939070E+00 (-0.2213584E+01)
number of electron 299.0000060 magnetization 0.3657740
augmentation part -4.3758240 magnetization 0.2226687
Broyden mixing:
rms(total) = 0.13394E+01 rms(broyden)= 0.13391E+01
rms(prec ) = 0.14200E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0624
0.8693 1.2555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23449.67412111
-Hartree energ DENC = -35351.32041183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 200.16266000
PAW double counting = 23265.05091197 -22596.09317190
entropy T*S EENTRO = -0.04742394
eigenvalues EBANDS = -2160.74908888
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.11677958 eV
energy without entropy = -395.06935564 energy(sigma->0) = -395.10097160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3636
total energy-change (2. order) : 0.8985758E+00 (-0.9338587E+00)
number of electron 299.0000065 magnetization 0.3331022
augmentation part -4.3924158 magnetization 0.3200090
Broyden mixing:
rms(total) = 0.88456E+00 rms(broyden)= 0.88429E+00
rms(prec ) = 0.10288E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0546
1.5294 1.1046 0.5298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23449.67412111
-Hartree energ DENC = -35360.63013589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.31130915
PAW double counting = 26818.78524773 -26149.99997538
entropy T*S EENTRO = 0.04388098
eigenvalues EBANDS = -2152.60827533
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.21820373 eV
energy without entropy = -394.26208471 energy(sigma->0) = -394.23283073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3789
total energy-change (2. order) : 0.2990871E+00 (-0.2702432E+01)
number of electron 299.0000061 magnetization 0.3020835
augmentation part -4.1870300 magnetization 0.1238425
Broyden mixing:
rms(total) = 0.54750E+00 rms(broyden)= 0.54710E+00
rms(prec ) = 0.65606E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1998
2.3648 1.0090 1.0090 0.4165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23449.67412111
-Hartree energ DENC = -35389.29105323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.54955683
PAW double counting = 28511.39835092 -27842.82453722
entropy T*S EENTRO = -0.04355096
eigenvalues EBANDS = -2124.58762798
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.91911663 eV
energy without entropy = -393.87556567 energy(sigma->0) = -393.90459964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3654
total energy-change (2. order) : 0.8654482E+00 (-0.2014443E+00)
number of electron 299.0000064 magnetization 0.2875895
augmentation part -4.2385166 magnetization 0.2237960
Broyden mixing:
rms(total) = 0.45420E+00 rms(broyden)= 0.45381E+00
rms(prec ) = 0.57320E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1444
2.4976 1.0949 1.0949 0.6761 0.3584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23449.67412111
-Hartree energ DENC = -35414.42395210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.29713954
PAW double counting = 30410.83652397 -29742.59557699
entropy T*S EENTRO = 0.01319933
eigenvalues EBANDS = -2101.06074721
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.05366846 eV
energy without entropy = -393.06686779 energy(sigma->0) = -393.05806823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3519
total energy-change (2. order) :-0.1658952E+00 (-0.7555137E+00)
number of electron 299.0000061 magnetization 0.2768549
augmentation part -4.1666557 magnetization 0.0781350
Broyden mixing:
rms(total) = 0.39495E+00 rms(broyden)= 0.39447E+00
rms(prec ) = 0.49215E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0663
2.5124 1.1896 1.1896 0.8206 0.4319 0.2536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23449.67412111
-Hartree energ DENC = -35434.75368951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.67766992
PAW double counting = 30463.37550859 -29795.19243613
entropy T*S EENTRO = -0.04694824
eigenvalues EBANDS = -2081.15941330
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.21956366 eV
energy without entropy = -393.17261542 energy(sigma->0) = -393.20391425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3645
total energy-change (2. order) : 0.2192075E+00 (-0.2947408E-01)
number of electron 299.0000061 magnetization 0.2686409
augmentation part -4.1900741 magnetization -0.0017839
Broyden mixing:
rms(total) = 0.33672E+00 rms(broyden)= 0.33670E+00
rms(prec ) = 0.43024E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0408
2.5936 1.5424 0.9994 0.9994 0.4492 0.3610 0.3408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23449.67412111
-Hartree energ DENC = -35431.00808537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.89601879
PAW double counting = 30354.37607375 -29686.17650441
entropy T*S EENTRO = -0.05511657
eigenvalues EBANDS = -2084.91248740
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.00035620 eV
energy without entropy = -392.94523963 energy(sigma->0) = -392.98198401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3987
total energy-change (2. order) :-0.9061070E-01 (-0.3778837E+00)
number of electron 299.0000064 magnetization 0.2672162
augmentation part -4.2996332 magnetization 0.0682661
Broyden mixing:
rms(total) = 0.45639E+00 rms(broyden)= 0.45587E+00
rms(prec ) = 0.57886E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9773
2.5571 1.6097 1.0482 0.7879 0.7879 0.4131 0.3072 0.3072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23449.67412111
-Hartree energ DENC = -35428.94312225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.02621276
PAW double counting = 30213.46381373 -29545.21765682
entropy T*S EENTRO = 0.03006539
eigenvalues EBANDS = -2087.33002471
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.09096690 eV
energy without entropy = -393.12103229 energy(sigma->0) = -393.10098869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3726
total energy-change (2. order) : 0.1186773E+00 (-0.1875081E+00)
number of electron 299.0000062 magnetization 0.2584965
augmentation part -4.2311129 magnetization -0.6443020
Broyden mixing:
rms(total) = 0.24959E+00 rms(broyden)= 0.24924E+00
rms(prec ) = 0.26053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9563
2.5721 1.8130 1.0656 0.9763 0.9763 0.4242 0.3146 0.3146 0.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23449.67412111
-Hartree energ DENC = -35432.75048449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.82786811
PAW double counting = 30003.36098284 -29335.06940935
entropy T*S EENTRO = -0.06112473
eigenvalues EBANDS = -2083.15986694
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.97228956 eV
energy without entropy = -392.91116483 energy(sigma->0) = -392.95191465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3510
total energy-change (2. order) :-0.9369835E-02 (-0.2288092E-01)
number of electron 299.0000062 magnetization 0.2478736
augmentation part -4.2002582 magnetization -0.1983684
Broyden mixing:
rms(total) = 0.27844E+00 rms(broyden)= 0.27831E+00
rms(prec ) = 0.35527E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9764
2.4491 2.4491 1.0394 1.0394 1.0362 0.5796 0.4126 0.2962 0.2962 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23449.67412111
-Hartree energ DENC = -35433.45047858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.80218810
PAW double counting = 29986.32774260 -29318.03229375
entropy T*S EENTRO = -0.06690097
eigenvalues EBANDS = -2082.44166180
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.98165939 eV
energy without entropy = -392.91475842 energy(sigma->0) = -392.95935907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3717
total energy-change (2. order) : 0.4825119E-01 (-0.8262451E-02)
number of electron 299.0000062 magnetization 0.2374163
augmentation part -4.2164022 magnetization -0.1708299
Broyden mixing:
rms(total) = 0.13768E+00 rms(broyden)= 0.13764E+00
rms(prec ) = 0.17176E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9892
2.5487 2.5487 1.0620 1.0620 1.0647 0.6989 0.6989 0.4233 0.3007 0.3007
0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23449.67412111
-Hartree energ DENC = -35433.13332901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.75287655
PAW double counting = 29809.92981634 -29141.60593332
entropy T*S EENTRO = -0.08990732
eigenvalues EBANDS = -2082.66667644
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.93340821 eV
energy without entropy = -392.84350088 energy(sigma->0) = -392.90343910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3555
total energy-change (2. order) : 0.9179902E-02 (-0.1204692E-01)
number of electron 299.0000063 magnetization 0.2427326
augmentation part -4.2340660 magnetization 0.0837927
Broyden mixing:
rms(total) = 0.64947E-01 rms(broyden)= 0.64592E-01
rms(prec ) = 0.73467E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9518
2.4966 2.4966 1.0953 1.0953 1.1034 0.7098 0.7098 0.5219 0.4200 0.3006
0.3006 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23449.67412111
-Hartree energ DENC = -35433.30891069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.77947050
PAW double counting = 29731.78604775 -29063.45709097
entropy T*S EENTRO = -0.09055859
eigenvalues EBANDS = -2082.51293130
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.92422830 eV
energy without entropy = -392.83366972 energy(sigma->0) = -392.89404211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3447
total energy-change (2. order) :-0.6024247E-02 (-0.4141416E-02)
number of electron 299.0000062 magnetization 0.2473404
augmentation part -4.2182422 magnetization -0.1320618
Broyden mixing:
rms(total) = 0.72182E-01 rms(broyden)= 0.72140E-01
rms(prec ) = 0.93276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9017
2.4819 2.4819 1.0975 1.0975 1.1129 0.7124 0.7124 0.4452 0.4057 0.4057
0.2984 0.2984 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23449.67412111
-Hartree energ DENC = -35434.35757880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.75526705
PAW double counting = 29719.90838449 -29051.57880224
entropy T*S EENTRO = -0.09337928
eigenvalues EBANDS = -2081.44388878
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.93025255 eV
energy without entropy = -392.83687327 energy(sigma->0) = -392.89912613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3393
total energy-change (2. order) : 0.1668694E-02 (-0.2672598E-03)
number of electron 299.0000063 magnetization 0.2503894
augmentation part -4.2194756 magnetization -0.1261214
Broyden mixing:
rms(total) = 0.43756E-01 rms(broyden)= 0.43753E-01
rms(prec ) = 0.56027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8927
2.4849 2.4849 1.1009 1.1009 1.1123 0.7556 0.7556 0.5035 0.5035 0.4250
0.3003 0.3003 0.4976 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23449.67412111
-Hartree energ DENC = -35434.46684413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.76003337
PAW double counting = 29715.94548370 -29047.61707462
entropy T*S EENTRO = -0.09240062
eigenvalues EBANDS = -2081.33752656
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.92858386 eV
energy without entropy = -392.83618324 energy(sigma->0) = -392.89778365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3573
total energy-change (2. order) :-0.9297219E-03 (-0.3786866E-04)
number of electron 299.0000063 magnetization 0.2382024
augmentation part -4.2186596 magnetization -0.1662713
Broyden mixing:
rms(total) = 0.50986E-01 rms(broyden)= 0.50986E-01
rms(prec ) = 0.65515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0029
1.8604 2.5167 2.5167 1.1501 1.1114 1.1114 0.9270 0.9270 0.5843 0.5843
0.5594 0.4219 0.3006 0.3006 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23449.67412111
-Hartree energ DENC = -35434.69907509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.76339922
PAW double counting = 29716.11026318 -29047.78253256
entropy T*S EENTRO = -0.09180927
eigenvalues EBANDS = -2081.10950405
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.92951358 eV
energy without entropy = -392.83770430 energy(sigma->0) = -392.89891049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.3728039E-03 (-0.1298589E-03)
number of electron 299.0000063 magnetization 0.2033249
augmentation part -4.2161295 magnetization -0.1666671
Broyden mixing:
rms(total) = 0.64693E-01 rms(broyden)= 0.64691E-01
rms(prec ) = 0.83577E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0987
3.4904 2.5653 2.5653 1.2824 1.0949 1.0949 1.0092 1.0092 0.6394 0.6394
0.3006 0.3006 0.4234 0.4963 0.4963 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23449.67412111
-Hartree energ DENC = -35434.62623001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.75481198
PAW double counting = 29703.91819642 -29035.58889272
entropy T*S EENTRO = -0.09301374
eigenvalues EBANDS = -2081.17450332
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.92988638 eV
energy without entropy = -392.83687264 energy(sigma->0) = -392.89888180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3393
total energy-change (2. order) : 0.3376012E-02 (-0.9988851E-03)
number of electron 299.0000063 magnetization 0.1703824
augmentation part -4.2183250 magnetization -0.0690525
Broyden mixing:
rms(total) = 0.37540E-01 rms(broyden)= 0.37531E-01
rms(prec ) = 0.48571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1758
4.7399 2.5858 2.5858 1.7217 1.0207 1.0207 0.9318 0.9318 0.7695 0.7695
0.5719 0.5719 0.5708 0.4227 0.3006 0.3006 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23449.67412111
-Hartree energ DENC = -35434.25878883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.75479733
PAW double counting = 29694.99893724 -29026.66932964
entropy T*S EENTRO = -0.09642995
eigenvalues EBANDS = -2081.53544153
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.92651037 eV
energy without entropy = -392.83008042 energy(sigma->0) = -392.89436705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3519
total energy-change (2. order) : 0.1277727E-02 (-0.5499784E-03)
number of electron 299.0000063 magnetization 0.1564374
augmentation part -4.2202762 magnetization 0.0419415
Broyden mixing:
rms(total) = 0.25438E-01 rms(broyden)= 0.25429E-01
rms(prec ) = 0.32466E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1711
4.2000 2.5093 2.2245 2.2245 1.2212 1.2212 1.0078 1.0078 0.8647 0.8647
0.6935 0.6935 0.5752 0.5752 0.4226 0.3006 0.3006 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23449.67412111
-Hartree energ DENC = -35434.50712054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.76395829
PAW double counting = 29689.49334220 -29021.16540713
entropy T*S EENTRO = -0.09773016
eigenvalues EBANDS = -2081.29202030
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.92523264 eV
energy without entropy = -392.82750248 energy(sigma->0) = -392.89265592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------