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 2024.09.13 23:06:09
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 = 60
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 0.055 0.473 0.052- 14 2.20 18 2.51
2 0.941 0.704 0.365- 61 0.70 4 2.65
3 0.317 0.539 0.167- 64 1.70 47 1.70
4 0.040 0.607 0.426- 11 1.46 21 1.62 2 2.65
5 0.008 0.239 0.431- 49 1.91 25 2.29 6 2.29 16 2.33
6 0.258 0.239 0.316- 50 1.74 24 2.29 5 2.29 8 2.33
7 0.008 0.312 0.062- 75 1.46 27 2.34 8 2.34 18 2.37
8 0.258 0.312 0.185- 75 0.92 6 2.33 26 2.34 7 2.34 10 2.37
9 0.008 0.389 0.435- 10 2.34 29 2.34 16 2.37
10 0.258 0.389 0.312- 9 2.34 28 2.34 8 2.37
11 0.964 0.587 0.541- 4 1.46 21 2.26 23 2.43
12 0.892 0.575 0.017- 48 1.91 45 2.03 33 2.11 14 2.65
13 0.115 0.452 0.769- 14 1.93 19 2.00 18 2.54
14 0.084 0.513 0.873- 31 1.92 13 1.93 1 2.20 12 2.65
15 0.258 0.239 0.816- 34 2.29 17 2.33
16 0.008 0.312 0.562- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.258 0.312 0.685- 15 2.33 16 2.34 19 2.37
18 0.008 0.389 0.935- 19 2.34 38 2.34 7 2.37 1 2.51 13 2.54
19 0.258 0.389 0.812- 13 2.00 18 2.34 37 2.34 17 2.37
20 0.597 0.483 0.025- 63 1.13 48 1.59
21 0.230 0.617 0.487- 4 1.62 59 2.22 11 2.26
22 0.816 0.483 0.232- 29 2.57
23 0.665 0.593 0.468- 11 2.43
24 0.508 0.239 0.431- 6 2.29 25 2.29
25 0.758 0.239 0.316- 5 2.29 24 2.29 27 2.33
26 0.508 0.312 0.062- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.758 0.312 0.185- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.508 0.389 0.435- 10 2.34 29 2.34
29 0.758 0.389 0.312- 9 2.34 28 2.34 27 2.37 22 2.57
30 0.418 0.494 0.675- 41 2.02 32 2.48
31 0.312 0.538 0.917- 14 1.92 47 2.17
32 0.719 0.468 0.732- 38 2.21 30 2.48
33 0.690 0.566 0.887- 12 2.11 48 2.12
34 0.508 0.239 0.931- 53 2.10 35 2.29 15 2.29 26 2.33
35 0.758 0.239 0.816- 54 2.01 34 2.29 36 2.33
36 0.758 0.312 0.685- 35 2.33 16 2.34 38 2.37
37 0.508 0.389 0.935- 65 0.96 38 2.34 19 2.34 26 2.37
38 0.758 0.389 0.812- 65 1.57 32 2.21 37 2.34 18 2.34 36 2.37
39 0.111 0.626 0.783- 59 2.37
40 0.315 0.850 0.469- 44 2.03
41 0.349 0.570 0.702- 30 2.02
42 0.569 0.601 0.229- 46 0.45
43 0.591 0.963 0.217-
44 0.186 0.801 0.586- 40 2.03
45 0.023 0.639 0.081- 12 2.03
46 0.597 0.603 0.192- 42 0.45
47 0.228 0.586 0.073- 64 1.15 3 1.70 31 2.17
48 0.693 0.536 0.069- 20 1.59 12 1.91 33 2.12
49 0.010 0.191 0.567- 5 1.91
50 0.276 0.182 0.228- 6 1.74
51 0.196 0.161 0.951-
52 0.593 0.178 0.214- 53 1.59
53 0.625 0.215 0.097- 52 1.59 34 2.10
54 0.679 0.164 0.808- 73 1.14 35 2.01
55 0.134 0.730 0.840- 56 1.44
56 0.173 0.785 0.814- 55 1.44
57 0.832 0.712 0.725-
58 0.638 0.757 0.466-
59 0.182 0.683 0.617- 21 2.22 39 2.37
60 0.212 0.683 0.219-
61 0.992 0.725 0.348- 2 0.70
62 0.927 0.590 0.183-
63 0.528 0.522 0.025- 20 1.13
64 0.181 0.592 0.172- 47 1.15 3 1.70
65 0.596 0.407 0.889- 37 0.96 38 1.57
66 0.037 0.107 0.262-
67 0.934 0.791 0.411-
68 0.922 0.165 0.451-
69 0.133 0.152 0.282-
70 0.057 0.199 0.826-
71 0.462 0.199 0.144-
72 0.398 0.174 0.045-
73 0.778 0.177 0.737- 54 1.14
74 0.376 0.622 0.850-
75 0.154 0.320 0.147- 8 0.92 7 1.46
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
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)
0.054812300 0.473099740 0.052320760
0.941188810 0.703692630 0.364881210
0.316765020 0.538950170 0.166724170
0.039641690 0.606815400 0.426080460
0.008164850 0.239313950 0.430964290
0.258164850 0.239313950 0.315978890
0.008164850 0.312231310 0.061581430
0.258164850 0.312231310 0.185361750
0.008164850 0.388735440 0.435193880
0.258164850 0.388735440 0.311749300
0.964177000 0.586769990 0.541053060
0.892335950 0.575090780 0.017160160
0.114979860 0.452029320 0.769171610
0.084126650 0.513315260 0.873190890
0.258164850 0.239313950 0.815978890
0.008164850 0.312231310 0.561581430
0.258164850 0.312231310 0.685361750
0.008164850 0.388735440 0.935193880
0.258164850 0.388735440 0.811749300
0.597183750 0.483109160 0.025478710
0.230181450 0.617209110 0.486850330
0.815961660 0.482838400 0.231952560
0.664855680 0.593150780 0.467831760
0.508164850 0.239313950 0.430964290
0.758164850 0.239313950 0.315978890
0.508164850 0.312231310 0.061581430
0.758164850 0.312231310 0.185361750
0.508164850 0.388735440 0.435193880
0.758164850 0.388735440 0.311749300
0.418260580 0.494164460 0.674800870
0.311808720 0.538478740 0.916695010
0.719270310 0.468212500 0.731947280
0.690027870 0.565939600 0.887450680
0.508164850 0.239313950 0.930964290
0.758164850 0.239313950 0.815978890
0.758164850 0.312231310 0.685361750
0.508164850 0.388735440 0.935193880
0.758164850 0.388735440 0.811749300
0.110772600 0.626305730 0.782980660
0.315298460 0.850201170 0.469495600
0.349331430 0.570129050 0.701805940
0.568962470 0.600765120 0.228807820
0.590797270 0.963155130 0.217247610
0.185834580 0.801336830 0.586155540
0.022823680 0.639136750 0.081255090
0.596699600 0.603062050 0.192484670
0.228095280 0.585596780 0.073135310
0.693137990 0.535607550 0.069306170
0.009642560 0.191437190 0.566640430
0.276192920 0.181913820 0.228288160
0.195999740 0.160587890 0.950992130
0.592677630 0.178304510 0.214293620
0.624909210 0.215297960 0.097489240
0.679116530 0.163587980 0.808225870
0.133842900 0.730135600 0.839722300
0.172952040 0.784769320 0.813754290
0.832229600 0.712110140 0.724923320
0.638361230 0.756524180 0.465922700
0.181548380 0.683103310 0.616922570
0.212498280 0.682715720 0.219011700
0.992424960 0.725302080 0.347773530
0.927030760 0.589741850 0.182731170
0.527656090 0.522410010 0.024549800
0.180871350 0.591878010 0.172406700
0.595538120 0.406930330 0.888634030
0.036519930 0.107199010 0.261763190
0.933669310 0.791380990 0.411307570
0.921775840 0.164635060 0.450836400
0.133083260 0.152307170 0.281723960
0.056932520 0.199075570 0.826122960
0.461618790 0.199382860 0.143726300
0.397883640 0.173799950 0.044732070
0.778207490 0.177017870 0.736601650
0.376076530 0.622237580 0.849517270
0.153610690 0.319671880 0.147411110
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: 3 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043498497 0.000000000 0.000000000 0.333333333 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
0.043498497 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
0.333333 0.000000 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043498 0.000000 0.000000 2.000000
0.000000 0.000000 0.046137 1.000000
0.043498 0.000000 0.046137 2.000000
--------------------------------------------------------------------------------------------------------
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 = 60; 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 0.167
0.04349850 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.04613712 0.167
0.04349850 0.00000000 0.04613712 0.333
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.33333333 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.50000000 0.167
0.33333333 0.00000000 0.50000000 0.333
position of ions in fractional coordinates (direct lattice)
0.05481230 0.47309974 0.05232076
0.94118881 0.70369263 0.36488121
0.31676502 0.53895017 0.16672417
0.03964169 0.60681540 0.42608046
0.00816485 0.23931395 0.43096429
0.25816485 0.23931395 0.31597889
0.00816485 0.31223131 0.06158143
0.25816485 0.31223131 0.18536175
0.00816485 0.38873544 0.43519388
0.25816485 0.38873544 0.31174930
0.96417700 0.58676999 0.54105306
0.89233595 0.57509078 0.01716016
0.11497986 0.45202932 0.76917161
0.08412665 0.51331526 0.87319089
0.25816485 0.23931395 0.81597889
0.00816485 0.31223131 0.56158143
0.25816485 0.31223131 0.68536175
0.00816485 0.38873544 0.93519388
0.25816485 0.38873544 0.81174930
0.59718375 0.48310916 0.02547871
0.23018145 0.61720911 0.48685033
0.81596166 0.48283840 0.23195256
0.66485568 0.59315078 0.46783176
0.50816485 0.23931395 0.43096429
0.75816485 0.23931395 0.31597889
0.50816485 0.31223131 0.06158143
0.75816485 0.31223131 0.18536175
0.50816485 0.38873544 0.43519388
0.75816485 0.38873544 0.31174930
0.41826058 0.49416446 0.67480087
0.31180872 0.53847874 0.91669501
0.71927031 0.46821250 0.73194728
0.69002787 0.56593960 0.88745068
0.50816485 0.23931395 0.93096429
0.75816485 0.23931395 0.81597889
0.75816485 0.31223131 0.68536175
0.50816485 0.38873544 0.93519388
0.75816485 0.38873544 0.81174930
0.11077260 0.62630573 0.78298066
0.31529846 0.85020117 0.46949560
0.34933143 0.57012905 0.70180594
0.56896247 0.60076512 0.22880782
0.59079727 0.96315513 0.21724761
0.18583458 0.80133683 0.58615554
0.02282368 0.63913675 0.08125509
0.59669960 0.60306205 0.19248467
0.22809528 0.58559678 0.07313531
0.69313799 0.53560755 0.06930617
0.00964256 0.19143719 0.56664043
0.27619292 0.18191382 0.22828816
0.19599974 0.16058789 0.95099213
0.59267763 0.17830451 0.21429362
0.62490921 0.21529796 0.09748924
0.67911653 0.16358798 0.80822587
0.13384290 0.73013560 0.83972230
0.17295204 0.78476932 0.81375429
0.83222960 0.71211014 0.72492332
0.63836123 0.75652418 0.46592270
0.18154838 0.68310331 0.61692257
0.21249828 0.68271572 0.21901170
0.99242496 0.72530208 0.34777353
0.92703076 0.58974185 0.18273117
0.52765609 0.52241001 0.02454980
0.18087135 0.59187801 0.17240670
0.59553812 0.40693033 0.88863403
0.03651993 0.10719901 0.26176319
0.93366931 0.79138099 0.41130757
0.92177584 0.16463506 0.45083640
0.13308326 0.15230717 0.28172396
0.05693252 0.19907557 0.82612296
0.46161879 0.19938286 0.14372630
0.39788364 0.17379995 0.04473207
0.77820749 0.17701787 0.73660165
0.37607653 0.62223758 0.84951727
0.15361069 0.31967188 0.14741111
position of ions in cartesian coordinates (Angst):
0.42003214 11.98181864 0.56701368
7.21242397 17.82186029 3.95431254
2.42740202 13.64955980 1.80683318
0.30377823 15.36832818 4.61754473
0.06256806 6.06091296 4.67047206
1.97834306 6.06091296 3.42434539
0.06256806 7.90763260 0.66737397
1.97834306 7.90763260 2.00881348
0.06256806 9.84519150 4.71630923
1.97834306 9.84519150 3.37850822
7.38858477 14.86065412 5.86353269
6.83805962 14.56486411 0.18596912
0.88110217 11.44818496 8.33571272
0.64467093 13.00032494 9.46299670
1.97834306 6.06091296 8.84297539
0.06256806 7.90763260 6.08600397
1.97834306 7.90763260 7.42744348
0.06256806 9.84519150 10.13493923
1.97834306 9.84519150 8.79713822
4.57627879 12.23531921 0.27611940
1.76390347 15.63156136 5.27612361
6.25279580 12.22846189 2.51373020
5.09485556 15.02225528 5.07001442
3.89411806 6.06091296 4.67047206
5.80989306 6.06091296 3.42434539
3.89411806 7.90763260 0.66737397
5.80989306 7.90763260 2.00881348
3.89411806 9.84519150 4.71630923
5.80989306 9.84519150 3.37850822
3.20517265 12.51530795 7.31299248
2.38942140 13.63762026 9.93446216
5.51184031 11.85804342 7.93230298
5.28775257 14.33309950 9.61753376
3.89411806 6.06091296 10.08910206
5.80989306 6.06091296 8.84297539
5.80989306 7.90763260 7.42744348
3.89411806 9.84519150 10.13493923
5.80989306 9.84519150 8.79713822
0.84886151 15.86194418 8.48536499
2.41616363 21.53236487 5.08804589
2.67696168 14.43920235 7.60565344
4.36001630 15.21509758 2.47964984
4.52733856 24.39305945 2.35436883
1.42406897 20.29481682 6.35231999
0.17490014 16.18690516 0.88058254
4.57256870 15.27327009 2.08600641
1.74791694 14.83094117 0.79258637
5.31158573 13.56490393 0.75108898
0.07389190 4.84837656 6.14082967
2.11649397 4.60718579 2.47401814
1.50196561 4.06708102 10.30614897
4.54174795 4.51577568 2.32235568
4.78874177 5.45267919 1.05651624
5.20413788 4.14306190 8.75895389
1.02565153 18.49156023 9.10028889
1.32534878 19.87522475 8.81886682
6.37745865 18.03504383 7.85618250
4.89182594 19.15988269 5.04932544
1.39122339 17.30041105 6.68575029
1.62839557 17.29059487 2.37348674
7.60505171 18.36914554 3.76891217
7.10392942 14.93592004 1.98030520
4.04348138 13.23066040 0.26605257
1.38603524 14.99002086 1.86841623
4.56366817 10.30599892 9.63035803
0.27985588 2.71494357 2.83679575
7.15480129 20.04267323 4.45744708
7.06366044 4.16958046 4.88583128
1.01983033 3.85736185 3.05311580
0.43627959 5.04182770 8.95290931
3.53743095 5.04961019 1.55759928
3.04902212 4.40169229 0.48477307
5.96348182 4.48318998 7.98274360
2.88191206 15.75891340 9.20643953
1.17713408 8.09607397 1.59753253
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 38169
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.3333 0.0000 0.5000 plane waves: 38178
maximum and minimum number of plane-waves per node : 38281 38169
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 477785. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8417. 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 2364
Maximum index for augmentation-charges 1515 (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 : 3168
total energy-change (2. order) : 0.2152152E+04 (-0.1021945E+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 = 12393.81696872
-Hartree energ DENC = -23429.10576350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 168.03100125
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.00970198
eigenvalues EBANDS = -455.44328321
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2152.15215581 eV
energy without entropy = 2152.16185779 energy(sigma->0) = 2152.15538981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3987
total energy-change (2. order) :-0.1848903E+04 (-0.1778385E+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 = 12393.81696872
-Hartree energ DENC = -23429.10576350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 168.03100125
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.00848895
eigenvalues EBANDS = -2304.36421561
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 303.24941435 eV
energy without entropy = 303.24092539 energy(sigma->0) = 303.24658470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3915
total energy-change (2. order) :-0.2986326E+03 (-0.2878115E+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 = 12393.81696872
-Hartree energ DENC = -23429.10576350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 168.03100125
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.03674081
eigenvalues EBANDS = -2602.95161022
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.61678998 eV
energy without entropy = 4.65353078 energy(sigma->0) = 4.62903691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3915
total energy-change (2. order) :-0.1514080E+02 (-0.1484314E+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 = 12393.81696872
-Hartree energ DENC = -23429.10576350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 168.03100125
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.02267210
eigenvalues EBANDS = -2618.10647558
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.52400667 eV
energy without entropy = -10.50133457 energy(sigma->0) = -10.51644930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4230
total energy-change (2. order) :-0.6332208E+00 (-0.6286173E+00)
number of electron 298.9999982 magnetization 0.4263231
augmentation part -2.7258703 magnetization 0.1814834
Broyden mixing:
rms(total) = 0.10481E+02 rms(broyden)= 0.10477E+02
rms(prec ) = 0.10695E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12393.81696872
-Hartree energ DENC = -23429.10576350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 168.03100125
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.02024461
eigenvalues EBANDS = -2618.74212383
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.15722743 eV
energy without entropy = -11.13698282 energy(sigma->0) = -11.15047923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4545
total energy-change (2. order) : 0.9801001E+01 (-0.3294749E+02)
number of electron 299.0000043 magnetization 0.4090875
augmentation part -9.0252908 magnetization 0.2526382
Broyden mixing:
rms(total) = 0.70988E+01 rms(broyden)= 0.70960E+01
rms(prec ) = 0.83057E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8648
0.8648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12393.81696872
-Hartree energ DENC = -23708.33977464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 192.80224259
PAW double counting = 22056.44387688 -21388.70491967
entropy T*S EENTRO = -0.04043286
eigenvalues EBANDS = -2345.53981152
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1.35622662 eV
energy without entropy = -1.31579376 energy(sigma->0) = -1.34274900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4671
total energy-change (2. order) :-0.5074845E+02 (-0.3821225E+02)
number of electron 298.9999980 magnetization 0.3800258
augmentation part -3.7963273 magnetization 0.3314427
Broyden mixing:
rms(total) = 0.52205E+01 rms(broyden)= 0.52162E+01
rms(prec ) = 0.79658E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8920
1.3914 0.3925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12393.81696872
-Hartree energ DENC = -23841.98673536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 182.52225595
PAW double counting = 29095.02739949 -28427.37232766
entropy T*S EENTRO = -0.01943816
eigenvalues EBANDS = -2252.29841853
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.10467165 eV
energy without entropy = -52.08523349 energy(sigma->0) = -52.09819226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4824
total energy-change (2. order) : 0.6329060E+02 (-0.3968166E+02)
number of electron 298.9999970 magnetization 0.3591993
augmentation part -4.4192113 magnetization 0.4305709
Broyden mixing:
rms(total) = 0.42929E+01 rms(broyden)= 0.42909E+01
rms(prec ) = 0.60265E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7325
1.4558 0.3708 0.3708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12393.81696872
-Hartree energ DENC = -23626.55095134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 186.03602842
PAW double counting = 36700.59717488 -36034.93638211
entropy T*S EENTRO = -0.00903131
eigenvalues EBANDS = -2405.97349873
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 11.18593242 eV
energy without entropy = 11.19496373 energy(sigma->0) = 11.18894286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4698
total energy-change (2. order) : 0.2499845E+02 (-0.2435832E+02)
number of electron 298.9999974 magnetization 0.3476592
augmentation part -3.8625350 magnetization 0.3555984
Broyden mixing:
rms(total) = 0.37071E+01 rms(broyden)= 0.37050E+01
rms(prec ) = 0.53533E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6508
1.4887 0.4393 0.4393 0.2359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12393.81696872
-Hartree energ DENC = -23633.80753142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 189.32659099
PAW double counting = 39116.09439200 -38451.41053791
entropy T*S EENTRO = -0.00362789
eigenvalues EBANDS = -2376.03749984
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 36.18437854 eV
energy without entropy = 36.18800643 energy(sigma->0) = 36.18558784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3933
total energy-change (2. order) : 0.1787299E+02 (-0.1563928E+02)
number of electron 298.9999986 magnetization 0.3280059
augmentation part -3.8745597 magnetization 0.2622168
Broyden mixing:
rms(total) = 0.23188E+01 rms(broyden)= 0.23162E+01
rms(prec ) = 0.27746E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6959
1.7264 0.6208 0.6208 0.3220 0.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12393.81696872
-Hartree energ DENC = -23722.73594745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.19390860
PAW double counting = 40225.67171855 -39561.21254175
entropy T*S EENTRO = 0.03748381
eigenvalues EBANDS = -2269.91984267
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 54.05737170 eV
energy without entropy = 54.01988788 energy(sigma->0) = 54.04487709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3906
total energy-change (2. order) : 0.1028067E+02 (-0.5177954E+01)
number of electron 299.0000052 magnetization 0.3238978
augmentation part -6.2224255 magnetization 0.2046622
Broyden mixing:
rms(total) = 0.31434E+01 rms(broyden)= 0.31410E+01
rms(prec ) = 0.36147E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6029
1.7279 0.5959 0.5959 0.3512 0.1731 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12393.81696872
-Hartree energ DENC = -23760.34112392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.49331696
PAW double counting = 41994.58177774 -41331.47664830
entropy T*S EENTRO = 0.04824848
eigenvalues EBANDS = -2225.99012480
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 64.33803878 eV
energy without entropy = 64.28979029 energy(sigma->0) = 64.32195595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3438
total energy-change (2. order) :-0.1996208E+01 (-0.1236710E+01)
number of electron 299.0000005 magnetization 0.3098011
augmentation part -5.6726693 magnetization 0.2159820
Broyden mixing:
rms(total) = 0.17597E+01 rms(broyden)= 0.17571E+01
rms(prec ) = 0.19813E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6060
1.7585 0.8559 0.5004 0.5004 0.3064 0.2131 0.1075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12393.81696872
-Hartree energ DENC = -23778.99328502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.44338504
PAW double counting = 42147.59478760 -41484.51074472
entropy T*S EENTRO = 0.01504932
eigenvalues EBANDS = -2209.22995396
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 62.34183089 eV
energy without entropy = 62.32678157 energy(sigma->0) = 62.33681445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4338
total energy-change (2. order) : 0.3062707E+01 (-0.8663438E+00)
number of electron 298.9999980 magnetization 0.2942313
augmentation part -5.4728012 magnetization 0.2257517
Broyden mixing:
rms(total) = 0.12946E+01 rms(broyden)= 0.12940E+01
rms(prec ) = 0.16237E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6157
1.8808 0.9050 0.5135 0.5135 0.4918 0.3046 0.1966 0.1199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12393.81696872
-Hartree energ DENC = -23787.21685227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.59756467
PAW double counting = 42388.53957920 -41725.47858403
entropy T*S EENTRO = 0.03774692
eigenvalues EBANDS = -2198.09750969
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 65.40453742 eV
energy without entropy = 65.36679050 energy(sigma->0) = 65.39195512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4599
total energy-change (2. order) : 0.7021330E+00 (-0.7663036E+00)
number of electron 299.0000042 magnetization 0.2813716
augmentation part -6.3428715 magnetization 0.1265320
Broyden mixing:
rms(total) = 0.19616E+01 rms(broyden)= 0.19599E+01
rms(prec ) = 0.22821E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6348
2.0265 1.0465 0.6733 0.6733 0.3944 0.3944 0.1971 0.1862 0.1214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12393.81696872
-Hartree energ DENC = -23766.55153098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.85605827
PAW double counting = 42707.99620409 -42044.89241242
entropy T*S EENTRO = -0.21259388
eigenvalues EBANDS = -2218.11164728
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 66.10667040 eV
energy without entropy = 66.31926428 energy(sigma->0) = 66.17753503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4374
total energy-change (2. order) : 0.2385933E+00 (-0.1426145E+01)
number of electron 298.9999989 magnetization 0.2685985
augmentation part -5.1622672 magnetization 0.1780172
Broyden mixing:
rms(total) = 0.12254E+01 rms(broyden)= 0.12235E+01
rms(prec ) = 0.14150E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6593
2.1786 1.1006 1.1006 0.5332 0.5332 0.3417 0.3222 0.1971 0.1642 0.1221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12393.81696872
-Hartree energ DENC = -23751.07128972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.23853761
PAW double counting = 42829.97083407 -42166.66005032
entropy T*S EENTRO = -0.01377189
eigenvalues EBANDS = -2233.14158869
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 66.34526367 eV
energy without entropy = 66.35903556 energy(sigma->0) = 66.34985430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3645
total energy-change (2. order) : 0.1106582E+01 (-0.2229283E+00)
number of electron 298.9999998 magnetization 0.2694728
augmentation part -5.3380274 magnetization 0.0130112
Broyden mixing:
rms(total) = 0.73212E+00 rms(broyden)= 0.73172E+00
rms(prec ) = 0.85785E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6519
2.2200 1.1705 1.1705 0.5046 0.5046 0.4263 0.3401 0.3401 0.1975 0.1750
0.1221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12393.81696872
-Hartree energ DENC = -23753.38203717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.25197838
PAW double counting = 43034.44627132 -42371.06787935
entropy T*S EENTRO = -0.08703916
eigenvalues EBANDS = -2229.73204066
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 67.45184598 eV
energy without entropy = 67.53888514 energy(sigma->0) = 67.48085903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3852
total energy-change (2. order) : 0.1000631E+00 (-0.2536099E+00)
number of electron 299.0000006 magnetization 0.2710771
augmentation part -5.4573288 magnetization -1.1409052
Broyden mixing:
rms(total) = 0.11456E+01 rms(broyden)= 0.11450E+01
rms(prec ) = 0.12467E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6099
2.2370 1.1701 1.1701 0.5077 0.5077 0.4975 0.3396 0.3396 0.1970 0.1743
0.1220 0.0559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12393.81696872
-Hartree energ DENC = -23751.30672779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.38918520
PAW double counting = 42947.25408324 -42283.86254918
entropy T*S EENTRO = -0.14103709
eigenvalues EBANDS = -2231.80363789
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 67.55190911 eV
energy without entropy = 67.69294620 energy(sigma->0) = 67.59892147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3429
total energy-change (2. order) : 0.2628745E-01 (-0.1056605E-01)
number of electron 299.0000007 magnetization 0.2614840
augmentation part -5.4750059 magnetization -1.3059293
Broyden mixing:
rms(total) = 0.12222E+01 rms(broyden)= 0.12222E+01
rms(prec ) = 0.13148E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5860
2.2690 1.2150 1.2150 0.5136 0.5136 0.4696 0.3503 0.3503 0.2006 0.1752
0.1215 0.1394 0.0845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12393.81696872
-Hartree energ DENC = -23751.32337061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.41203360
PAW double counting = 42943.22239044 -42279.82869896
entropy T*S EENTRO = -0.13088847
eigenvalues EBANDS = -2231.79586204
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 67.57819656 eV
energy without entropy = 67.70908504 energy(sigma->0) = 67.62182605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4851
total energy-change (2. order) : 0.1403181E+00 (-0.3292188E-01)
number of electron 299.0000008 magnetization 0.2569084
augmentation part -5.5301597 magnetization -0.6042047
Broyden mixing:
rms(total) = 0.85896E+00 rms(broyden)= 0.85843E+00
rms(prec ) = 0.93385E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5442
2.2687 1.2149 1.2149 0.5136 0.5136 0.4693 0.3503 0.3503 0.2006 0.1751
0.1214 0.1380 0.0847 0.0033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12393.81696872
-Hartree energ DENC = -23751.87706029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.42793663
PAW double counting = 43011.37299311 -42347.97130774
entropy T*S EENTRO = -0.17275153
eigenvalues EBANDS = -2231.08388809
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 67.71851470 eV
energy without entropy = 67.89126623 energy(sigma->0) = 67.77609855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3753
total energy-change (2. order) :-0.9352557E-01 (-0.5987021E-01)
number of electron 299.0000011 magnetization 0.2504613
augmentation part -5.5949726 magnetization -0.0424630
Broyden mixing:
rms(total) = 0.92861E+00 rms(broyden)= 0.92606E+00
rms(prec ) = 0.10053E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5585
2.2768 1.2561 1.2561 0.5258 0.5258 0.4333 0.4333 0.3245 0.2937 0.2937
0.1944 0.1742 0.1219 0.1814 0.0862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12393.81696872
-Hartree energ DENC = -23752.33179095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.44451058
PAW double counting = 42954.97135518 -42291.55797261
entropy T*S EENTRO = -0.08671630
eigenvalues EBANDS = -2230.83698939
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 67.62498913 eV
energy without entropy = 67.71170542 energy(sigma->0) = 67.65389456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4176
total energy-change (2. order) : 0.4254320E+00 (-0.4620667E-01)
number of electron 299.0000017 magnetization 0.2470759
augmentation part -5.7960914 magnetization 0.0480568
Broyden mixing:
rms(total) = 0.11388E+01 rms(broyden)= 0.11373E+01
rms(prec ) = 0.12857E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5236
2.2763 1.2556 1.2556 0.5248 0.5248 0.4309 0.4309 0.3265 0.2935 0.2935
0.1945 0.1742 0.1219 0.1823 0.0862 0.0059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12393.81696872
-Hartree energ DENC = -23753.75241479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.80341141
PAW double counting = 42972.94414591 -42309.54504137
entropy T*S EENTRO = -0.15664784
eigenvalues EBANDS = -2229.26562483
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 68.05042111 eV
energy without entropy = 68.20706894 energy(sigma->0) = 68.10263705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3537
total energy-change (2. order) :-0.7378126E-01 (-0.1452905E+00)
number of electron 299.0000005 magnetization 0.2457065
augmentation part -5.5736225 magnetization -0.1083561
Broyden mixing:
rms(total) = 0.78295E+00 rms(broyden)= 0.77590E+00
rms(prec ) = 0.83622E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5285
2.2648 1.2882 1.2882 0.5447 0.5447 0.5058 0.5058 0.3284 0.3284 0.2235
0.2684 0.1958 0.1219 0.1711 0.1651 0.1529 0.0860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12393.81696872
-Hartree energ DENC = -23753.06427998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.64990293
PAW double counting = 42918.22080861 -42254.78938833
entropy T*S EENTRO = -0.09323147
eigenvalues EBANDS = -2229.96976454
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 67.97663984 eV
energy without entropy = 68.06987131 energy(sigma->0) = 68.00771700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) : 0.3000889E+00 (-0.2665748E-01)
number of electron 298.9999999 magnetization 0.2312371
augmentation part -5.4186705 magnetization -0.0420628
Broyden mixing:
rms(total) = 0.69165E+00 rms(broyden)= 0.69083E+00
rms(prec ) = 0.77383E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5454
2.2278 1.3664 1.3664 0.6275 0.6275 0.5478 0.4721 0.4721 0.2738 0.3353
0.3353 0.1219 0.2095 0.2095 0.1774 0.1933 0.1677 0.0860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12393.81696872
-Hartree energ DENC = -23753.28272310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.79870281
PAW double counting = 42914.15835044 -42250.72123856
entropy T*S EENTRO = -0.08136415
eigenvalues EBANDS = -2229.61759128
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 68.27672878 eV
energy without entropy = 68.35809293 energy(sigma->0) = 68.30385017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 4824
total energy-change (2. order) :-0.1710088E+00 (-0.5781703E+00)
number of electron 299.0000031 magnetization 0.2294934
augmentation part -6.1768857 magnetization 0.3550885
Broyden mixing:
rms(total) = 0.18835E+01 rms(broyden)= 0.18787E+01
rms(prec ) = 0.21754E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5179
2.2303 1.3643 1.3643 0.6291 0.6291 0.5564 0.4721 0.4721 0.2751 0.3351
0.3351 0.2091 0.2091 0.1932 0.1775 0.1219 0.1675 0.0860 0.0125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12393.81696872
-Hartree energ DENC = -23751.81176364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.92276894
PAW double counting = 42808.77946937 -42145.31320861
entropy T*S EENTRO = -0.11822313
eigenvalues EBANDS = -2231.37591559
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 68.10571996 eV
energy without entropy = 68.22394309 energy(sigma->0) = 68.14512767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) :-0.1733444E+00 (-0.2916089E+00)
number of electron 299.0000009 magnetization 0.2296569
augmentation part -5.6786925 magnetization 0.6270587
Broyden mixing:
rms(total) = 0.81858E+00 rms(broyden)= 0.81393E+00
rms(prec ) = 0.84156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4978
2.2203 1.3657 1.3657 0.6285 0.6285 0.5479 0.4756 0.4756 0.2782 0.3360
0.3360 0.2117 0.2117 0.1932 0.1769 0.1219 0.1674 0.0860 0.0594 0.0686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12393.81696872
-Hartree energ DENC = -23752.16321939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.47489503
PAW double counting = 42736.90977537 -42073.41691569
entropy T*S EENTRO = -0.05191820
eigenvalues EBANDS = -2230.84283423
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 67.93237551 eV
energy without entropy = 67.98429371 energy(sigma->0) = 67.94968158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3339
total energy-change (2. order) : 0.1530776E+00 (-0.3300933E-02)
number of electron 299.0000013 magnetization 0.2269820
augmentation part -5.7455967 magnetization 0.6287015
Broyden mixing:
rms(total) = 0.92620E+00 rms(broyden)= 0.92586E+00
rms(prec ) = 0.97540E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4868
2.1926 1.4260 1.4260 0.6211 0.6211 0.4737 0.4737 0.4958 0.2677 0.3299
0.3299 0.2122 0.1902 0.1860 0.1860 0.1219 0.1745 0.1745 0.1692 0.0861
0.0650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12393.81696872
-Hartree energ DENC = -23752.15605788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.61040898
PAW double counting = 42743.37243332 -42079.88238788
entropy T*S EENTRO = -0.05407359
eigenvalues EBANDS = -2230.82746248
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 68.08545309 eV
energy without entropy = 68.13952667 energy(sigma->0) = 68.10347762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 4545
total energy-change (2. order) : 0.2246722E+00 (-0.3355283E-01)
number of electron 299.0000013 magnetization 0.2270241
augmentation part -5.7475414 magnetization 0.5103168
Broyden mixing:
rms(total) = 0.81247E+00 rms(broyden)= 0.80889E+00
rms(prec ) = 0.86006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4713
2.2139 1.4238 1.4238 0.6200 0.6200 0.4953 0.4727 0.4727 0.3313 0.3313
0.2598 0.2075 0.2075 0.1929 0.1787 0.1219 0.1934 0.1934 0.1698 0.0861
0.0809 0.0719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12393.81696872
-Hartree energ DENC = -23751.89491227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.73643848
PAW double counting = 42710.85090725 -42047.34955053
entropy T*S EENTRO = -0.08471059
eigenvalues EBANDS = -2230.97063964
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 68.31012532 eV
energy without entropy = 68.39483591 energy(sigma->0) = 68.33836218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3204
total energy-change (2. order) :-0.1514206E+00 (-0.4508963E-02)
number of electron 299.0000012 magnetization 0.2200765
augmentation part -5.7830306 magnetization 0.5733737
Broyden mixing:
rms(total) = 0.85340E+00 rms(broyden)= 0.85269E+00
rms(prec ) = 0.91618E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4813
2.0679 1.4727 1.4727 0.6365 0.6365 0.4731 0.5205 0.5205 0.4533 0.3284
0.3284 0.2738 0.2738 0.1977 0.1783 0.2228 0.2228 0.1924 0.1747 0.1219
0.1391 0.0861 0.0755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12393.81696872
-Hartree energ DENC = -23752.21487206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.65481016
PAW double counting = 42717.04215615 -42053.54667555
entropy T*S EENTRO = -0.09965495
eigenvalues EBANDS = -2230.69965166
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 68.15870471 eV
energy without entropy = 68.25835966 energy(sigma->0) = 68.19192302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3645
total energy-change (2. order) :-0.2275913E+00 (-0.2305362E-01)
number of electron 299.0000008 magnetization 0.2155336
augmentation part -5.6610474 magnetization 0.2431456
Broyden mixing:
rms(total) = 0.70153E+00 rms(broyden)= 0.70063E+00
rms(prec ) = 0.72688E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4624
2.0583 1.4761 1.4761 0.6371 0.6371 0.4655 0.5219 0.5219 0.4539 0.3282
0.3282 0.2769 0.2769 0.1945 0.1796 0.2237 0.2237 0.1923 0.1745 0.1219
0.1400 0.0861 0.0287 0.0757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12393.81696872
-Hartree energ DENC = -23751.36044160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.56668803
PAW double counting = 42728.78309222 -42065.26913051
entropy T*S EENTRO = -0.04879063
eigenvalues EBANDS = -2231.76289676
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 67.93111337 eV
energy without entropy = 67.97990400 energy(sigma->0) = 67.94737691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3330
total energy-change (2. order) :-0.8750367E-02 (-0.2476251E-02)
number of electron 299.0000007 magnetization 0.2012607
augmentation part -5.6449965 magnetization 0.1683211
Broyden mixing:
rms(total) = 0.67662E+00 rms(broyden)= 0.67617E+00
rms(prec ) = 0.70032E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4877
2.0805 1.5917 1.3377 0.7089 0.6882 0.6882 0.5282 0.5282 0.5451 0.3111
0.3111 0.2624 0.2191 0.1749 0.3373 0.3373 0.2570 0.2453 0.2453 0.1922
0.1732 0.1219 0.1453 0.0861 0.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12393.81696872
-Hartree energ DENC = -23751.43939267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.60470382
PAW double counting = 42753.62834736 -42090.11395453
entropy T*S EENTRO = -0.05092334
eigenvalues EBANDS = -2231.72901027
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 67.92236300 eV
energy without entropy = 67.97328634 energy(sigma->0) = 67.93933745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) :-0.2247414E+00 (-0.1356197E-01)
number of electron 299.0000010 magnetization 0.2014852
augmentation part -5.6821370 magnetization -0.0850336
Broyden mixing:
rms(total) = 0.77852E+00 rms(broyden)= 0.77778E+00
rms(prec ) = 0.81094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4835
1.9187 1.9187 1.1886 0.6907 0.6907 0.5103 0.5103 0.5466 0.5466 0.5477
0.3159 0.3159 0.3346 0.3346 0.3174 0.2414 0.1970 0.1762 0.2383 0.2383
0.1922 0.1734 0.1219 0.1449 0.0861 0.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12393.81696872
-Hartree energ DENC = -23750.92244303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.64593356
PAW double counting = 42843.69134087 -42180.17303407
entropy T*S EENTRO = -0.04976526
eigenvalues EBANDS = -2232.51700307
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 67.69762161 eV
energy without entropy = 67.74738687 energy(sigma->0) = 67.71421003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3186
total energy-change (2. order) : 0.3474891E-01 (-0.5724876E-03)
number of electron 299.0000010 magnetization 0.1929703
augmentation part -5.6852105 magnetization -0.0952023
Broyden mixing:
rms(total) = 0.78280E+00 rms(broyden)= 0.78275E+00
rms(prec ) = 0.81618E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4741
1.9425 1.9425 1.2234 0.7925 0.7280 0.7280 0.5451 0.5451 0.3094 0.4442
0.2995 0.2995 0.3451 0.3333 0.3333 0.2141 0.1752 0.2362 0.2362 0.1922
0.1734 0.1219 0.1447 0.1664 0.1664 0.0861 0.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12393.81696872
-Hartree energ DENC = -23750.90817961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.67513551
PAW double counting = 42842.19053600 -42178.67199050
entropy T*S EENTRO = -0.04952220
eigenvalues EBANDS = -2232.52620129
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 67.73237052 eV
energy without entropy = 67.78189272 energy(sigma->0) = 67.74887792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3933
total energy-change (2. order) :-0.1545384E-01 (-0.1566551E-01)
number of electron 299.0000006 magnetization 0.2143815
augmentation part -5.5833756 magnetization 0.2651016
Broyden mixing:
rms(total) = 0.70711E+00 rms(broyden)= 0.70667E+00
rms(prec ) = 0.73125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4589
1.9399 1.9399 1.2267 0.6489 0.7295 0.7295 0.5451 0.5451 0.3570 0.4183
0.3023 0.3023 0.3469 0.3364 0.3364 0.2226 0.1787 0.1787 0.2347 0.2347
0.1922 0.1734 0.1219 0.1447 0.1505 0.1505 0.0861 0.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12393.81696872
-Hartree energ DENC = -23751.63332563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.71897191
PAW double counting = 42916.26302125 -42252.75585387
entropy T*S EENTRO = -0.04225731
eigenvalues EBANDS = -2231.85623228
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 67.71691668 eV
energy without entropy = 67.75917399 energy(sigma->0) = 67.73100245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) : 0.3878897E+00 (-0.1293681E-01)
number of electron 299.0000004 magnetization 0.2071342
augmentation part -5.5639449 magnetization 0.7177957
Broyden mixing:
rms(total) = 0.78712E+00 rms(broyden)= 0.78645E+00
rms(prec ) = 0.80921E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4706
2.0342 1.9480 1.1054 0.8229 0.7503 0.7503 0.5502 0.5502 0.3683 0.3683
0.2870 0.3140 0.3140 0.3972 0.3972 0.2126 0.1753 0.3246 0.3246 0.2482
0.2482 0.2513 0.1922 0.1733 0.1219 0.1452 0.0861 0.0751 0.1103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12393.81696872
-Hartree energ DENC = -23751.37889172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.65207982
PAW double counting = 42715.47363311 -42051.94842389
entropy T*S EENTRO = -0.05482210
eigenvalues EBANDS = -2231.66136149
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 68.10480635 eV
energy without entropy = 68.15962845 energy(sigma->0) = 68.12308038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3213
total energy-change (2. order) :-0.1794125E+00 (-0.2687281E-02)
number of electron 299.0000002 magnetization 0.2064265
augmentation part -5.5160273 magnetization 0.6827404
Broyden mixing:
rms(total) = 0.80463E+00 rms(broyden)= 0.80442E+00
rms(prec ) = 0.83762E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4971
2.1101 1.8049 1.2379 0.7807 0.6765 0.6765 0.8229 0.8229 0.5465 0.5465
0.2775 0.4629 0.3282 0.3282 0.3801 0.3801 0.2121 0.1753 0.3379 0.3379
0.2747 0.2476 0.2476 0.1922 0.1734 0.1219 0.1450 0.0861 0.0751 0.1032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12393.81696872
-Hartree energ DENC = -23751.66768901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.59633072
PAW double counting = 42752.54601742 -42089.02271579
entropy T*S EENTRO = -0.03909568
eigenvalues EBANDS = -2231.51004637
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 67.92539390 eV
energy without entropy = 67.96448958 energy(sigma->0) = 67.93842579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------