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 23:06:04
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 0.290 0.476 0.119- 58 2.41
2 0.943 0.606 0.428- 66 1.13 67 1.63 56 2.34 11 2.55 23 2.63
3 0.660 0.472 0.253- 22 1.63 29 2.35 23 2.41
4 0.391 0.573 0.356- 58 1.61 56 2.34
5 0.001 0.237 0.432- 49 2.10 25 2.29 6 2.29 16 2.33
6 0.251 0.237 0.317- 5 2.29 24 2.29 8 2.33
7 0.001 0.310 0.063- 8 2.34 27 2.34 18 2.37
8 0.251 0.310 0.187- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.001 0.387 0.437- 10 2.34 29 2.34 16 2.37
10 0.251 0.387 0.313- 9 2.34 28 2.34 8 2.37
11 0.072 0.515 0.460- 56 0.85 2 2.55
12 0.041 0.564 0.986- 45 2.14 46 2.17 57 2.43
13 0.196 0.501 0.767- 44 1.43
14 0.148 0.621 0.760- 39 1.99 31 2.18 57 2.32
15 0.251 0.237 0.817- 34 2.29 17 2.33
16 0.001 0.310 0.563- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.251 0.310 0.687- 15 2.33 16 2.34 19 2.37
18 0.001 0.387 0.937- 19 2.34 38 2.34 7 2.37
19 0.251 0.387 0.813- 18 2.34 37 2.34 17 2.37
20 0.811 0.516 0.804- 32 1.30 40 1.58 33 1.76 46 2.19
21 0.845 0.736 0.866- 39 2.09
22 0.857 0.476 0.198- 3 1.63 23 1.68
23 0.883 0.539 0.249- 22 1.68 3 2.41 2 2.63
24 0.501 0.237 0.432- 6 2.29 25 2.29
25 0.751 0.237 0.317- 53 1.90 24 2.29 5 2.29 27 2.33
26 0.501 0.310 0.063- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.751 0.310 0.187- 53 2.09 25 2.33 26 2.34 7 2.34 29 2.37
28 0.501 0.387 0.437- 10 2.34 29 2.34
29 0.751 0.387 0.313- 9 2.34 28 2.34 3 2.35 27 2.37
30 0.466 0.441 0.665-
31 0.411 0.609 0.832- 14 2.18 33 2.47 55 2.49
32 0.852 0.505 0.691- 20 1.30 40 1.58 33 2.62
33 0.717 0.579 0.831- 43 1.59 40 1.60 57 1.61 20 1.76 46 2.08 31 2.47 32 2.62
34 0.501 0.237 0.932- 50 2.14 35 2.29 15 2.29 26 2.33
35 0.751 0.237 0.817- 54 1.67 73 1.71 34 2.29 36 2.33
36 0.751 0.310 0.687- 35 2.33 16 2.34 38 2.37
37 0.501 0.387 0.937- 19 2.34 38 2.34 26 2.37
38 0.751 0.387 0.813- 18 2.34 37 2.34 36 2.37
39 0.038 0.691 0.780- 14 1.99 41 2.04 21 2.09 57 2.32
40 0.850 0.566 0.721- 32 1.58 20 1.58 33 1.60 57 1.97
41 0.127 0.690 0.603- 39 2.04
42 0.441 0.630 0.529-
43 0.731 0.636 0.888- 57 1.23 33 1.59
44 0.360 0.493 0.827- 13 1.43
45 0.022 0.620 0.134- 62 1.16 12 2.14
46 0.770 0.540 0.996- 48 0.58 33 2.08 12 2.17 20 2.19
47 0.583 0.607 0.117- 64 0.99
48 0.707 0.528 0.999- 46 0.58
49 0.065 0.169 0.534- 68 0.65 5 2.10
50 0.338 0.222 0.089- 34 2.14
51 0.137 0.171 0.971-
52 0.647 0.190 0.152- 71 1.00 53 1.52
53 0.794 0.231 0.146- 52 1.52 25 1.90 27 2.09
54 0.873 0.187 0.771- 73 0.11 35 1.67
55 0.306 0.671 0.994- 31 2.49
56 0.148 0.539 0.461- 11 0.85 2 2.34 4 2.34
57 0.873 0.621 0.849- 43 1.23 33 1.61 40 1.97 39 2.32 14 2.32 12 2.43
58 0.257 0.549 0.257- 4 1.61 1 2.41
59 0.766 0.749 0.598-
60 0.173 0.707 0.371-
61 0.252 0.566 0.083-
62 0.888 0.622 0.083- 45 1.16
63 0.738 0.645 0.168-
64 0.487 0.628 0.082- 47 0.99
65 0.699 0.452 0.939-
66 0.069 0.628 0.450- 67 0.51 2 1.13
67 0.134 0.633 0.450- 66 0.51 2 1.63
68 0.095 0.148 0.513- 49 0.65
69 0.321 0.161 0.262-
70 0.195 0.168 0.767-
71 0.599 0.194 0.066- 52 1.00
72 0.465 0.162 0.086-
73 0.886 0.188 0.769- 54 0.11 35 1.71
74 0.275 0.059 0.157-
75 0.066 0.834 0.965-
-----------------------------------------------------------------------------
| |
| 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)
0.290039860 0.475574740 0.118670450
0.942715630 0.606300270 0.428254900
0.659761090 0.471533650 0.253324640
0.391127310 0.573312350 0.356265590
0.000907210 0.237357110 0.432322880
0.250907210 0.237357110 0.317337480
0.000907210 0.310274470 0.062940020
0.250907210 0.310274470 0.186720340
0.000907210 0.386778600 0.436552470
0.250907210 0.386778600 0.313107890
0.072170510 0.514748640 0.460461910
0.041200600 0.564387240 0.986231990
0.195909300 0.500934670 0.767314900
0.148413470 0.620564120 0.759826260
0.250907210 0.237357110 0.817337480
0.000907210 0.310274470 0.562940020
0.250907210 0.310274470 0.686720340
0.000907210 0.386778600 0.936552470
0.250907210 0.386778600 0.813107890
0.810837730 0.516249770 0.804386360
0.845190880 0.736452200 0.865829510
0.857158300 0.476303130 0.198108350
0.883396440 0.538567880 0.249409110
0.500907210 0.237357110 0.432322880
0.750907210 0.237357110 0.317337480
0.500907210 0.310274470 0.062940020
0.750907210 0.310274470 0.186720340
0.500907210 0.386778600 0.436552470
0.750907210 0.386778600 0.313107890
0.465853790 0.441281450 0.665090370
0.410584350 0.609081270 0.832022840
0.851933690 0.505135550 0.690965710
0.716913590 0.578528160 0.831423340
0.500907210 0.237357110 0.932322880
0.750907210 0.237357110 0.817337480
0.750907210 0.310274470 0.686720340
0.500907210 0.386778600 0.936552470
0.750907210 0.386778600 0.813107890
0.038050390 0.691198060 0.779540620
0.850348860 0.565990940 0.721100960
0.127150170 0.690166140 0.602543470
0.441310750 0.629755450 0.529233290
0.730501780 0.636385790 0.887568150
0.360142440 0.493224580 0.827262810
0.021678370 0.620226370 0.134336230
0.770372840 0.539950620 0.996414630
0.582836230 0.607224340 0.116564580
0.706701640 0.527858510 0.999181100
0.065311580 0.169475090 0.534312640
0.338235660 0.222259470 0.088954640
0.136904910 0.170759170 0.970703690
0.647339630 0.190369660 0.151618260
0.794013670 0.230617990 0.145783160
0.872692950 0.186569950 0.770578920
0.306233510 0.671091710 0.993849010
0.148293440 0.539391190 0.461100790
0.872768150 0.620565080 0.849437050
0.257218900 0.549400210 0.256590420
0.766409430 0.749457000 0.597707250
0.173164870 0.706844690 0.371207310
0.252186210 0.566406220 0.083466230
0.888400050 0.621506120 0.083343170
0.737703780 0.645080720 0.168222800
0.486505770 0.628454930 0.082274470
0.698995120 0.451740650 0.938670470
0.068747590 0.627834260 0.450080360
0.133946320 0.632546290 0.450050510
0.095475000 0.147527610 0.512836280
0.321174010 0.161091640 0.261622270
0.195158120 0.167605360 0.767158430
0.598524930 0.193670770 0.066415900
0.465167130 0.161525610 0.085818290
0.885905040 0.187769000 0.768636320
0.275464370 0.059428820 0.157049250
0.065553690 0.834487520 0.964737280
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)
0.29003986 0.47557474 0.11867045
0.94271563 0.60630027 0.42825490
0.65976109 0.47153365 0.25332464
0.39112731 0.57331235 0.35626559
0.00090721 0.23735711 0.43232288
0.25090721 0.23735711 0.31733748
0.00090721 0.31027447 0.06294002
0.25090721 0.31027447 0.18672034
0.00090721 0.38677860 0.43655247
0.25090721 0.38677860 0.31310789
0.07217051 0.51474864 0.46046191
0.04120060 0.56438724 0.98623199
0.19590930 0.50093467 0.76731490
0.14841347 0.62056412 0.75982626
0.25090721 0.23735711 0.81733748
0.00090721 0.31027447 0.56294002
0.25090721 0.31027447 0.68672034
0.00090721 0.38677860 0.93655247
0.25090721 0.38677860 0.81310789
0.81083773 0.51624977 0.80438636
0.84519088 0.73645220 0.86582951
0.85715830 0.47630313 0.19810835
0.88339644 0.53856788 0.24940911
0.50090721 0.23735711 0.43232288
0.75090721 0.23735711 0.31733748
0.50090721 0.31027447 0.06294002
0.75090721 0.31027447 0.18672034
0.50090721 0.38677860 0.43655247
0.75090721 0.38677860 0.31310789
0.46585379 0.44128145 0.66509037
0.41058435 0.60908127 0.83202284
0.85193369 0.50513555 0.69096571
0.71691359 0.57852816 0.83142334
0.50090721 0.23735711 0.93232288
0.75090721 0.23735711 0.81733748
0.75090721 0.31027447 0.68672034
0.50090721 0.38677860 0.93655247
0.75090721 0.38677860 0.81310789
0.03805039 0.69119806 0.77954062
0.85034886 0.56599094 0.72110096
0.12715017 0.69016614 0.60254347
0.44131075 0.62975545 0.52923329
0.73050178 0.63638579 0.88756815
0.36014244 0.49322458 0.82726281
0.02167837 0.62022637 0.13433623
0.77037284 0.53995062 0.99641463
0.58283623 0.60722434 0.11656458
0.70670164 0.52785851 0.99918110
0.06531158 0.16947509 0.53431264
0.33823566 0.22225947 0.08895464
0.13690491 0.17075917 0.97070369
0.64733963 0.19036966 0.15161826
0.79401367 0.23061799 0.14578316
0.87269295 0.18656995 0.77057892
0.30623351 0.67109171 0.99384901
0.14829344 0.53939119 0.46110079
0.87276815 0.62056508 0.84943705
0.25721890 0.54940021 0.25659042
0.76640943 0.74945700 0.59770725
0.17316487 0.70684469 0.37120731
0.25218621 0.56640622 0.08346623
0.88840005 0.62150612 0.08334317
0.73770378 0.64508072 0.16822280
0.48650577 0.62845493 0.08227447
0.69899512 0.45174065 0.93867047
0.06874759 0.62783426 0.45008036
0.13394632 0.63254629 0.45005051
0.09547500 0.14752761 0.51283628
0.32117401 0.16109164 0.26162227
0.19515812 0.16760536 0.76715843
0.59852493 0.19367077 0.06641590
0.46516713 0.16152561 0.08581829
0.88590504 0.18776900 0.76863632
0.27546437 0.05942882 0.15704925
0.06555369 0.83448752 0.96473728
position of ions in cartesian coordinates (Angst):
2.22260445 12.04450098 1.28606252
7.22412414 15.35528190 4.64110970
5.05581521 11.94215553 2.74534499
2.99724769 14.51982324 3.86094283
0.00695204 6.01135364 4.68519545
1.92272704 6.01135364 3.43906878
0.00695204 7.85807328 0.68209736
1.92272704 7.85807328 2.02353687
0.00695204 9.79563218 4.73103262
1.92272704 9.79563218 3.39323161
0.55304984 13.03662701 4.99014544
0.31572432 14.29378412 10.68805250
1.50127256 12.68677164 8.31559107
1.13730726 15.71653102 8.23443473
1.92272704 6.01135364 8.85769878
0.00695204 7.85807328 6.10072736
1.92272704 7.85807328 7.44216687
0.00695204 9.79563218 10.14966262
1.92272704 9.79563218 8.81186161
6.21353061 13.07464492 8.71734412
6.47678223 18.65153571 9.38321952
6.56848977 12.06294833 2.14695170
6.76955526 13.63987784 2.70291137
3.83850204 6.01135364 4.68519545
5.75427704 6.01135364 3.43906878
3.83850204 7.85807328 0.68209736
5.75427704 7.85807328 2.02353687
3.83850204 9.79563218 4.73103262
5.75427704 9.79563218 3.39323161
3.56988418 11.17598226 7.20775726
3.14634893 15.42571406 9.01684784
6.52845306 12.79316397 7.48817505
5.49378053 14.65191989 9.01035091
3.83850204 6.01135364 10.10382545
5.75427704 6.01135364 8.85769878
5.75427704 7.85807328 7.44216687
3.83850204 9.79563218 10.14966262
5.75427704 9.79563218 8.81186161
0.29158394 17.50542031 8.44808438
6.51630835 14.33439974 7.81475859
0.97436447 17.47928569 6.52992025
3.38180841 15.94931248 5.73543876
5.59790819 16.11723379 9.61880681
2.75980753 12.49150436 8.96526216
0.16612352 15.70797709 1.45583665
5.90344411 13.67489739 10.79840441
4.46633231 15.37868508 1.26324066
5.41552534 13.36865020 10.82838537
0.50048917 4.29216002 5.79048500
2.59193369 5.62898779 0.96402456
1.04911602 4.32468089 10.51976827
4.96062832 4.82134008 1.64312650
6.08460615 5.84067734 1.57989001
6.68753335 4.72510787 8.35096411
2.34669801 16.99620287 10.77060012
1.13638746 13.66072916 4.99706915
6.68810961 15.71655533 9.20557016
1.97109415 13.91421960 2.78073710
5.87307210 18.98089787 6.47750887
1.32697972 17.90168999 4.02287013
1.93252815 14.34491721 0.90454524
6.80789842 15.74038830 0.90321160
5.65309784 16.33744333 1.82307422
3.72814237 15.91637525 0.89162982
5.35646950 11.44087405 10.17261594
0.52681966 15.90065604 4.87763788
1.02644404 16.01999385 4.87731439
0.73163447 3.73631376 5.55774010
2.46118856 4.07983909 2.83526856
1.49551619 4.24480687 8.31389537
4.58655639 4.90494466 0.71976638
3.56462223 4.09082990 0.93003512
6.78877891 4.75547525 8.32991165
2.11091101 1.50510618 1.70198356
0.50234448 21.13439783 10.45510874
--------------------------------------------------------------------------------------------------------
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 477770. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8402. 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 1508 (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) : 0.2865150E+04 (-0.1032070E+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 = 25268.73251836
-Hartree energ DENC = -35556.58922410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.09092146
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.00726105
eigenvalues EBANDS = -499.95426962
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2865.15014168 eV
energy without entropy = 2865.14288063 energy(sigma->0) = 2865.14772133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3996
total energy-change (2. order) :-0.1957716E+04 (-0.1884540E+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 = 25268.73251836
-Hartree energ DENC = -35556.58922410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.09092146
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.00524413
eigenvalues EBANDS = -2457.66849247
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 907.43390190 eV
energy without entropy = 907.42865778 energy(sigma->0) = 907.43215386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3942
total energy-change (2. order) :-0.3239144E+03 (-0.3108653E+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 = 25268.73251836
-Hartree energ DENC = -35556.58922410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.09092146
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.00913835
eigenvalues EBANDS = -2781.56850587
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 583.51950603 eV
energy without entropy = 583.52864438 energy(sigma->0) = 583.52255214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4086
total energy-change (2. order) :-0.1750192E+02 (-0.1717485E+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 = 25268.73251836
-Hartree energ DENC = -35556.58922410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.09092146
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.00028523
eigenvalues EBANDS = -2799.07928365
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 566.01758137 eV
energy without entropy = 566.01786659 energy(sigma->0) = 566.01767644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4509
total energy-change (2. order) :-0.7944559E+00 (-0.7884162E+00)
number of electron 299.0000149 magnetization 0.4520181
augmentation part -2.8246741 magnetization -0.0714068
Broyden mixing:
rms(total) = 0.20348E+02 rms(broyden)= 0.20346E+02
rms(prec ) = 0.20474E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25268.73251836
-Hartree energ DENC = -35556.58922410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.09092146
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.00539555
eigenvalues EBANDS = -2799.87942032
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 565.22312548 eV
energy without entropy = 565.21772993 energy(sigma->0) = 565.22132696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4158
total energy-change (2. order) : 0.4690740E+01 (-0.5841822E+02)
number of electron 299.0000007 magnetization 0.4981626
augmentation part -8.4763044 magnetization -0.3502570
Broyden mixing:
rms(total) = 0.13172E+02 rms(broyden)= 0.13170E+02
rms(prec ) = 0.13811E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4525
1.4525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25268.73251836
-Hartree energ DENC = -35798.08541058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.02148190
PAW double counting = 44237.89420640 -43572.40450834
entropy T*S EENTRO = 0.01231362
eigenvalues EBANDS = -2570.46235963
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 569.91386562 eV
energy without entropy = 569.90155200 energy(sigma->0) = 569.90976108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4662
total energy-change (2. order) :-0.1894245E+03 (-0.1458613E+03)
number of electron 299.0000186 magnetization 0.5637388
augmentation part -3.0694651 magnetization -0.5141518
Broyden mixing:
rms(total) = 0.76650E+01 rms(broyden)= 0.76626E+01
rms(prec ) = 0.10387E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3024
2.0866 0.5181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25268.73251836
-Hartree energ DENC = -36171.87868876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 197.20617716
PAW double counting = 102736.34291159 -102072.14559320
entropy T*S EENTRO = 0.02060491
eigenvalues EBANDS = -2375.99414193
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 380.48941201 eV
energy without entropy = 380.46880711 energy(sigma->0) = 380.48254371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4743
total energy-change (2. order) : 0.9584865E+02 (-0.1430474E+03)
number of electron 299.0000252 magnetization 0.5695389
augmentation part -2.9088619 magnetization -0.1979502
Broyden mixing:
rms(total) = 0.68012E+01 rms(broyden)= 0.67989E+01
rms(prec ) = 0.97640E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9663
1.9622 0.4684 0.4684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25268.73251836
-Hartree energ DENC = -35923.11446683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 204.40618501
PAW double counting = 158387.63446330 -157726.01462251
entropy T*S EENTRO = 0.00207939
eigenvalues EBANDS = -2533.51372063
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 476.33805998 eV
energy without entropy = 476.33598059 energy(sigma->0) = 476.33736685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4473
total energy-change (2. order) : 0.1038572E+03 (-0.5158788E+02)
number of electron 299.0000185 magnetization 0.5902503
augmentation part -3.3610476 magnetization -0.5552670
Broyden mixing:
rms(total) = 0.48999E+01 rms(broyden)= 0.48975E+01
rms(prec ) = 0.62014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8374
2.0239 0.5477 0.5477 0.2304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25268.73251836
-Hartree energ DENC = -35777.50895333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 204.87925379
PAW double counting = 155631.81987397 -154970.21558114
entropy T*S EENTRO = -0.03748037
eigenvalues EBANDS = -2575.67998778
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 580.19526739 eV
energy without entropy = 580.23274776 energy(sigma->0) = 580.20776085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4023
total energy-change (2. order) : 0.3356537E+02 (-0.2169543E+02)
number of electron 299.0000164 magnetization 0.6023785
augmentation part -3.8200029 magnetization -0.3417600
Broyden mixing:
rms(total) = 0.37428E+01 rms(broyden)= 0.37401E+01
rms(prec ) = 0.41728E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7602
2.0931 0.5875 0.5875 0.2663 0.2663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25268.73251836
-Hartree energ DENC = -35872.87528873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.48541667
PAW double counting = 156846.57475220 -156185.61377198
entropy T*S EENTRO = -0.00256111
eigenvalues EBANDS = -2447.74605025
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 613.76063905 eV
energy without entropy = 613.76320016 energy(sigma->0) = 613.76149275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3816
total energy-change (2. order) : 0.4803614E+01 (-0.9459959E+01)
number of electron 299.0000156 magnetization 0.6211656
augmentation part -3.4601932 magnetization -0.3549206
Broyden mixing:
rms(total) = 0.31762E+01 rms(broyden)= 0.31751E+01
rms(prec ) = 0.38242E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7482
2.2323 0.6621 0.6621 0.3643 0.3643 0.2039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25268.73251836
-Hartree energ DENC = -35923.01449339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 208.26080815
PAW double counting = 158977.72699993 -158317.49011594
entropy T*S EENTRO = -0.00629118
eigenvalues EBANDS = -2393.85079681
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 618.56425301 eV
energy without entropy = 618.57054419 energy(sigma->0) = 618.56635007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4131
total energy-change (2. order) : 0.1767755E+02 (-0.2054619E+01)
number of electron 299.0000146 magnetization 0.6362218
augmentation part -4.5982643 magnetization -0.3041207
Broyden mixing:
rms(total) = 0.28043E+01 rms(broyden)= 0.28032E+01
rms(prec ) = 0.31457E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7419
2.3548 0.7451 0.7451 0.4581 0.4581 0.2411 0.1913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25268.73251836
-Hartree energ DENC = -35901.85234655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 212.05802826
PAW double counting = 163723.11931733 -163063.71109239
entropy T*S EENTRO = -0.02238630
eigenvalues EBANDS = -2400.28786276
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 636.24179984 eV
energy without entropy = 636.26418613 energy(sigma->0) = 636.24926194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3555
total energy-change (2. order) : 0.7749819E+01 (-0.1551339E+01)
number of electron 299.0000127 magnetization 0.6480402
augmentation part -4.8243400 magnetization -0.2662684
Broyden mixing:
rms(total) = 0.20375E+01 rms(broyden)= 0.20371E+01
rms(prec ) = 0.22865E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7270
2.3232 0.8456 0.8456 0.4972 0.4972 0.3027 0.3027 0.2016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25268.73251836
-Hartree energ DENC = -35938.94943155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 212.82095467
PAW double counting = 168267.25224254 -167608.15111855
entropy T*S EENTRO = -0.04114785
eigenvalues EBANDS = -2355.87802224
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 643.99161927 eV
energy without entropy = 644.03276713 energy(sigma->0) = 644.00533522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4104
total energy-change (2. order) : 0.2586677E+01 (-0.7247488E+00)
number of electron 299.0000089 magnetization 0.6526491
augmentation part -5.5538859 magnetization -0.2748562
Broyden mixing:
rms(total) = 0.18926E+01 rms(broyden)= 0.18905E+01
rms(prec ) = 0.21286E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6869
2.3181 0.8879 0.8879 0.4664 0.4664 0.3691 0.3691 0.2159 0.2015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25268.73251836
-Hartree energ DENC = -35924.40525511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 212.55064526
PAW double counting = 167386.03811228 -166726.80609156
entropy T*S EENTRO = -0.00138069
eigenvalues EBANDS = -2367.73587646
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 646.57829597 eV
energy without entropy = 646.57967666 energy(sigma->0) = 646.57875620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4230
total energy-change (2. order) :-0.2457261E+00 (-0.7718531E+00)
number of electron 299.0000114 magnetization 0.6564513
augmentation part -4.8086948 magnetization -0.1281764
Broyden mixing:
rms(total) = 0.16245E+01 rms(broyden)= 0.16210E+01
rms(prec ) = 0.18492E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6848
2.3393 1.0190 1.0190 0.4859 0.4859 0.4382 0.4382 0.2516 0.2218 0.1495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25268.73251836
-Hartree energ DENC = -35923.81964846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 211.72097126
PAW double counting = 167036.79324040 -166377.38565273
entropy T*S EENTRO = -0.02441839
eigenvalues EBANDS = -2367.89006441
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 646.33256992 eV
energy without entropy = 646.35698831 energy(sigma->0) = 646.34070938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3690
total energy-change (2. order) :-0.9427890E+00 (-0.1191487E+01)
number of electron 299.0000117 magnetization 0.6870706
augmentation part -5.1010959 magnetization -0.1888039
Broyden mixing:
rms(total) = 0.18478E+01 rms(broyden)= 0.18465E+01
rms(prec ) = 0.21045E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7599
2.2504 1.4184 1.4184 0.6799 0.6799 0.4878 0.4878 0.2750 0.2750 0.2271
0.1595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25268.73251836
-Hartree energ DENC = -35909.42480495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 210.92315967
PAW double counting = 167924.55123382 -167264.90931461
entropy T*S EENTRO = -0.00437897
eigenvalues EBANDS = -2382.68425628
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 645.38978093 eV
energy without entropy = 645.39415990 energy(sigma->0) = 645.39124059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3609
total energy-change (2. order) :-0.2570499E+01 (-0.2386337E+01)
number of electron 299.0000108 magnetization 0.6983672
augmentation part -4.8778558 magnetization -0.1596263
Broyden mixing:
rms(total) = 0.18610E+01 rms(broyden)= 0.18590E+01
rms(prec ) = 0.21833E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7320
2.3417 1.4318 1.4318 0.6687 0.6687 0.5195 0.5195 0.2845 0.2845 0.2625
0.2189 0.1517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25268.73251836
-Hartree energ DENC = -35906.77053855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 209.22254514
PAW double counting = 166961.17586348 -166300.87011741
entropy T*S EENTRO = -0.05317700
eigenvalues EBANDS = -2386.82343636
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 642.81928155 eV
energy without entropy = 642.87245855 energy(sigma->0) = 642.83700722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3915
total energy-change (2. order) :-0.2704022E+00 (-0.4274645E+00)
number of electron 299.0000092 magnetization 0.7099241
augmentation part -4.9959645 magnetization -0.1439001
Broyden mixing:
rms(total) = 0.17502E+01 rms(broyden)= 0.17495E+01
rms(prec ) = 0.20506E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7259
2.5801 1.3948 1.3948 0.7349 0.7349 0.5176 0.5176 0.3016 0.3016 0.2903
0.2903 0.2239 0.1543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25268.73251836
-Hartree energ DENC = -35924.28349658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 209.62372912
PAW double counting = 167509.33364836 -166849.14221273
entropy T*S EENTRO = -0.05326548
eigenvalues EBANDS = -2369.86766563
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 642.54887932 eV
energy without entropy = 642.60214479 energy(sigma->0) = 642.56663447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4131
total energy-change (2. order) : 0.4701839E+00 (-0.2428131E+00)
number of electron 299.0000111 magnetization 0.7160249
augmentation part -5.4038586 magnetization -0.1697054
Broyden mixing:
rms(total) = 0.21382E+01 rms(broyden)= 0.21369E+01
rms(prec ) = 0.25032E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6886
2.6523 1.3193 1.3193 0.7014 0.7014 0.5849 0.5849 0.3630 0.3630 0.2899
0.2899 0.2256 0.1565 0.0893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25268.73251836
-Hartree energ DENC = -35930.37402528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 209.95732954
PAW double counting = 168370.15344710 -167709.95323890
entropy T*S EENTRO = -0.01795745
eigenvalues EBANDS = -2363.68463405
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 643.01906321 eV
energy without entropy = 643.03702066 energy(sigma->0) = 643.02504903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) : 0.8652586E+00 (-0.8761127E-01)
number of electron 299.0000100 magnetization 0.7116789
augmentation part -5.3322261 magnetization 0.0749488
Broyden mixing:
rms(total) = 0.16983E+01 rms(broyden)= 0.16980E+01
rms(prec ) = 0.20006E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6481
2.6574 1.3143 1.3143 0.7053 0.7053 0.5874 0.5874 0.3639 0.3639 0.2909
0.2909 0.2257 0.1569 0.1012 0.0572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25268.73251836
-Hartree energ DENC = -35931.07635008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 210.11786106
PAW double counting = 168849.52132640 -168189.36457290
entropy T*S EENTRO = -0.05664234
eigenvalues EBANDS = -2362.19544255
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 643.88432184 eV
energy without entropy = 643.94096418 energy(sigma->0) = 643.90320262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3735
total energy-change (2. order) : 0.3138422E+00 (-0.1293999E-01)
number of electron 299.0000101 magnetization 0.7075033
augmentation part -5.2890114 magnetization 0.2491130
Broyden mixing:
rms(total) = 0.16454E+01 rms(broyden)= 0.16454E+01
rms(prec ) = 0.19434E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6206
2.6547 1.3086 1.3086 0.6999 0.6999 0.5945 0.5945 0.3707 0.3707 0.2893
0.2893 0.2256 0.1474 0.1561 0.1098 0.1098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25268.73251836
-Hartree energ DENC = -35930.59546381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 210.17633882
PAW double counting = 168792.85303710 -168132.69986146
entropy T*S EENTRO = -0.04883250
eigenvalues EBANDS = -2362.42519637
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 644.19816404 eV
energy without entropy = 644.24699654 energy(sigma->0) = 644.21444154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3618
total energy-change (2. order) :-0.6843549E-03 (-0.3458851E-02)
number of electron 299.0000100 magnetization 0.7281483
augmentation part -5.3293025 magnetization 0.4042376
Broyden mixing:
rms(total) = 0.16530E+01 rms(broyden)= 0.16530E+01
rms(prec ) = 0.19467E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6416
2.7155 1.3366 1.3366 0.7325 0.7325 0.4624 0.4624 0.5283 0.5283 0.2811
0.3455 0.3455 0.2954 0.2954 0.2261 0.1590 0.1240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25268.73251836
-Hartree energ DENC = -35930.75823012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 210.20325153
PAW double counting = 168857.96044258 -168197.81181788
entropy T*S EENTRO = -0.05050304
eigenvalues EBANDS = -2362.28380564
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 644.19747968 eV
energy without entropy = 644.24798273 energy(sigma->0) = 644.21431403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 4284
total energy-change (2. order) : 0.1019218E+00 (-0.1445645E+00)
number of electron 299.0000094 magnetization 0.7358605
augmentation part -5.6462630 magnetization 0.0498192
Broyden mixing:
rms(total) = 0.18394E+01 rms(broyden)= 0.18383E+01
rms(prec ) = 0.21352E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6249
2.7153 1.3661 1.3661 0.7268 0.7268 0.5684 0.5684 0.5149 0.5149 0.2838
0.3552 0.3552 0.2953 0.2953 0.2261 0.1589 0.1234 0.0866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25268.73251836
-Hartree energ DENC = -35933.28220393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 210.43892839
PAW double counting = 168777.16325669 -168117.03947805
entropy T*S EENTRO = -0.05712741
eigenvalues EBANDS = -2359.86211643
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 644.29940151 eV
energy without entropy = 644.35652892 energy(sigma->0) = 644.31844398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3951
total energy-change (2. order) : 0.9736408E+00 (-0.1315756E+00)
number of electron 299.0000095 magnetization 0.7361205
augmentation part -5.4418483 magnetization -0.1561950
Broyden mixing:
rms(total) = 0.15308E+01 rms(broyden)= 0.15301E+01
rms(prec ) = 0.18007E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6245
2.7622 1.3940 1.3940 0.7065 0.7065 0.7270 0.7270 0.4793 0.4793 0.3747
0.3747 0.2914 0.2914 0.2873 0.2455 0.2261 0.1591 0.1249 0.1144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25268.73251836
-Hartree energ DENC = -35931.54132204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 210.60869557
PAW double counting = 168944.75261597 -168284.64177285
entropy T*S EENTRO = -0.04103077
eigenvalues EBANDS = -2360.80228579
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 645.27304234 eV
energy without entropy = 645.31407311 energy(sigma->0) = 645.28671926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3276
total energy-change (2. order) : 0.2427234E-02 (-0.4200191E-02)
number of electron 299.0000095 magnetization 0.7424170
augmentation part -5.4402033 magnetization -0.1443170
Broyden mixing:
rms(total) = 0.15197E+01 rms(broyden)= 0.15196E+01
rms(prec ) = 0.17918E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6242
2.7561 1.4148 1.4148 0.8033 0.8033 0.7298 0.7298 0.4145 0.2758 0.4738
0.4738 0.3943 0.3943 0.2913 0.2913 0.2262 0.1966 0.1596 0.1272 0.1125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25268.73251836
-Hartree energ DENC = -35931.74594569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 210.62291416
PAW double counting = 168962.85093134 -168302.74060371
entropy T*S EENTRO = -0.04553195
eigenvalues EBANDS = -2360.60443682
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 645.27546957 eV
energy without entropy = 645.32100152 energy(sigma->0) = 645.29064689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) : 0.5040385E+00 (-0.3639193E-01)
number of electron 299.0000097 magnetization 0.7630184
augmentation part -5.2567945 magnetization -0.1779525
Broyden mixing:
rms(total) = 0.13941E+01 rms(broyden)= 0.13937E+01
rms(prec ) = 0.16657E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6342
2.7052 1.4565 1.4565 0.8922 0.8922 0.7568 0.7568 0.4430 0.2684 0.4868
0.4868 0.4155 0.4155 0.3436 0.3436 0.2863 0.2863 0.2260 0.1593 0.1265
0.1141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25268.73251836
-Hartree energ DENC = -35930.38736446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 210.64514516
PAW double counting = 168843.60792522 -168183.50434399
entropy T*S EENTRO = -0.05879400
eigenvalues EBANDS = -2361.46120213
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 645.77950805 eV
energy without entropy = 645.83830205 energy(sigma->0) = 645.79910605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 4653
total energy-change (2. order) : 0.4151004E+00 (-0.1974236E+00)
number of electron 299.0000091 magnetization 0.7583034
augmentation part -5.7450866 magnetization -0.4951441
Broyden mixing:
rms(total) = 0.16376E+01 rms(broyden)= 0.16366E+01
rms(prec ) = 0.18944E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6318
2.6729 1.4850 1.4850 0.9622 0.9622 0.7679 0.7679 0.4571 0.3071 0.2736
0.5190 0.5190 0.4366 0.4366 0.2870 0.2870 0.3428 0.3049 0.2260 0.1593
0.1266 0.1143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25268.73251836
-Hartree energ DENC = -35928.11489207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 211.00951646
PAW double counting = 168220.17504169 -167560.09873197
entropy T*S EENTRO = -0.04308940
eigenvalues EBANDS = -2363.67137849
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 646.19460847 eV
energy without entropy = 646.23769786 energy(sigma->0) = 646.20897160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3546
total energy-change (2. order) :-0.1419616E+00 (-0.4958589E-01)
number of electron 299.0000089 magnetization 0.7599137
augmentation part -5.9688705 magnetization -0.2907443
Broyden mixing:
rms(total) = 0.19026E+01 rms(broyden)= 0.19021E+01
rms(prec ) = 0.21878E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6363
2.6002 1.5090 1.5090 1.1167 1.1167 0.7672 0.7672 0.4237 0.3969 0.5567
0.5567 0.4471 0.4471 0.2721 0.3597 0.3597 0.2870 0.2870 0.2258 0.2289
0.1593 0.1267 0.1145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25268.73251836
-Hartree energ DENC = -35929.08533583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 211.12503853
PAW double counting = 168098.92414388 -167438.85847845
entropy T*S EENTRO = -0.03424151
eigenvalues EBANDS = -2362.95662204
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 646.05264683 eV
energy without entropy = 646.08688834 energy(sigma->0) = 646.06406066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 4140
total energy-change (2. order) : 0.8988505E+00 (-0.4291375E-01)
number of electron 299.0000090 magnetization 0.7605213
augmentation part -5.7188546 magnetization -0.4895314
Broyden mixing:
rms(total) = 0.14972E+01 rms(broyden)= 0.14967E+01
rms(prec ) = 0.17452E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6165
2.5964 1.5085 1.5085 1.1276 1.1276 0.7730 0.7730 0.4363 0.4026 0.5554
0.5554 0.4460 0.4460 0.2708 0.3539 0.3539 0.2864 0.2864 0.2260 0.1593
0.1805 0.1805 0.1267 0.1145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25268.73251836
-Hartree energ DENC = -35925.38713709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 211.05829404
PAW double counting = 168075.89988236 -167415.83784909
entropy T*S EENTRO = -0.02474790
eigenvalues EBANDS = -2365.69508722
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 646.95149736 eV
energy without entropy = 646.97624526 energy(sigma->0) = 646.95974666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3411
total energy-change (2. order) :-0.5296038E-01 (-0.6643786E-02)
number of electron 299.0000090 magnetization 0.7630535
augmentation part -5.7490861 magnetization -0.5102944
Broyden mixing:
rms(total) = 0.15418E+01 rms(broyden)= 0.15417E+01
rms(prec ) = 0.17939E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6103
2.5962 1.5121 1.5121 1.1366 1.1366 0.7773 0.7773 0.4189 0.4189 0.5628
0.5628 0.4525 0.4525 0.2748 0.3626 0.3626 0.2884 0.2884 0.2259 0.2623
0.2623 0.2136 0.1593 0.1267 0.1145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25268.73251836
-Hartree energ DENC = -35923.32932672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 211.00903870
PAW double counting = 168087.47831081 -167427.40507382
entropy T*S EENTRO = -0.02334064
eigenvalues EBANDS = -2367.76921361
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 646.89853698 eV
energy without entropy = 646.92187762 energy(sigma->0) = 646.90631719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3654
total energy-change (2. order) : 0.5360734E-01 (-0.2442362E-02)
number of electron 299.0000090 magnetization 0.7521680
augmentation part -5.7392404 magnetization -0.6347693
Broyden mixing:
rms(total) = 0.15146E+01 rms(broyden)= 0.15144E+01
rms(prec ) = 0.17604E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6375
2.6112 1.5310 1.5310 1.3226 1.3226 0.7977 0.7977 0.4472 0.4220 0.6011
0.6011 0.3073 0.2667 0.4796 0.4796 0.4477 0.4477 0.3829 0.2880 0.2880
0.3359 0.2259 0.2406 0.1593 0.1267 0.1145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25268.73251836
-Hartree energ DENC = -35923.19442317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 211.01041272
PAW double counting = 168088.20811259 -167428.13534398
entropy T*S EENTRO = -0.01959953
eigenvalues EBANDS = -2367.85515657
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 646.95214432 eV
energy without entropy = 646.97174385 energy(sigma->0) = 646.95867749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 4167
total energy-change (2. order) : 0.4015614E+00 (-0.5228145E-01)
number of electron 299.0000088 magnetization 0.7499629
augmentation part -5.6863609 magnetization -0.1440470
Broyden mixing:
rms(total) = 0.75089E+00 rms(broyden)= 0.74881E+00
rms(prec ) = 0.85765E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6239
2.6165 1.5361 1.5361 1.3489 1.3489 0.7969 0.7969 0.4521 0.4250 0.5939
0.5939 0.3042 0.2664 0.4740 0.4740 0.4354 0.4354 0.3694 0.3694 0.2877
0.2877 0.2259 0.2346 0.2346 0.1593 0.1267 0.1145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25268.73251836
-Hartree energ DENC = -35917.22229313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 210.84621028
PAW double counting = 168166.80161713 -167506.70794221
entropy T*S EENTRO = -0.14395984
eigenvalues EBANDS = -2373.15806873
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 647.35370575 eV
energy without entropy = 647.49766559 energy(sigma->0) = 647.40169237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3546
total energy-change (2. order) :-0.1443877E+00 (-0.2815248E-01)
number of electron 299.0000089 magnetization 0.7521612
augmentation part -5.6065595 magnetization 0.1502550
Broyden mixing:
rms(total) = 0.67382E+00 rms(broyden)= 0.67236E+00
rms(prec ) = 0.75111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6188
2.6337 1.5506 1.5506 1.3824 1.3824 0.8033 0.8033 0.6211 0.6211 0.4438
0.4331 0.4800 0.4800 0.4488 0.4488 0.3114 0.2668 0.4014 0.4014 0.2881
0.2881 0.2976 0.2259 0.2426 0.1593 0.1267 0.1145 0.1207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25268.73251836
-Hartree energ DENC = -35916.26633193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 210.75179461
PAW double counting = 168082.24562321 -167422.13595567
entropy T*S EENTRO = -0.10663561
eigenvalues EBANDS = -2374.21731880
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 647.20931806 eV
energy without entropy = 647.31595368 energy(sigma->0) = 647.24486327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3420
total energy-change (2. order) : 0.1300918E+00 (-0.1146058E-01)
number of electron 299.0000090 magnetization 0.7517455
augmentation part -5.5865373 magnetization 0.0344121
Broyden mixing:
rms(total) = 0.48251E+00 rms(broyden)= 0.48191E+00
rms(prec ) = 0.53862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6042
2.6486 1.5455 1.5455 1.3956 1.3956 0.8135 0.8135 0.6030 0.6030 0.4548
0.4257 0.3077 0.2668 0.4409 0.4409 0.4351 0.4351 0.4255 0.3443 0.2879
0.2879 0.2944 0.2944 0.2259 0.2411 0.1593 0.1267 0.1145 0.1476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25268.73251836
-Hartree energ DENC = -35915.51093669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 210.78835760
PAW double counting = 168099.70418539 -167439.59229272
entropy T*S EENTRO = -0.13839347
eigenvalues EBANDS = -2374.84965252
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 647.33940985 eV
energy without entropy = 647.47780332 energy(sigma->0) = 647.38554101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------