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 23:06:02
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 0.370 0.499 0.191- 23 2.01
2 0.939 0.675 0.405- 4 2.08 41 2.11
3 0.841 0.485 0.263- 22 1.97 23 2.41 29 2.62
4 0.679 0.651 0.403- 2 2.08
5 0.003 0.238 0.432- 49 1.87 25 2.29 6 2.29 16 2.33
6 0.253 0.238 0.317- 69 1.65 24 2.29 5 2.29 8 2.33
7 0.003 0.311 0.063- 66 1.04 53 1.93 8 2.34 27 2.34 18 2.37
8 0.253 0.311 0.186- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.003 0.387 0.436- 44 1.66 29 2.34 10 2.34 16 2.37
10 0.253 0.387 0.313- 9 2.34 28 2.34 8 2.37
11 0.182 0.563 0.418-
12 0.059 0.598 0.029- 45 1.20 62 1.70 75 2.13
13 0.281 0.530 0.688- 32 2.30
14 0.116 0.657 0.685- 41 1.39 40 2.17
15 0.253 0.238 0.817- 54 1.85 51 1.94 34 2.29 17 2.33
16 0.003 0.311 0.563- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.253 0.311 0.686- 15 2.33 16 2.34 19 2.37
18 0.003 0.387 0.936- 19 2.34 38 2.34 7 2.37
19 0.253 0.387 0.813- 18 2.34 37 2.34 17 2.37
20 0.906 0.562 0.819- 48 1.79 32 1.88 33 1.99 46 2.20
21 0.364 0.951 0.200-
22 0.938 0.466 0.101- 3 1.97 23 2.15
23 0.116 0.520 0.190- 1 2.01 22 2.15 3 2.41
24 0.503 0.238 0.432- 6 2.29 25 2.29
25 0.753 0.238 0.317- 52 2.02 53 2.12 5 2.29 24 2.29 27 2.33
26 0.503 0.311 0.063- 50 1.34 34 2.33 8 2.34 27 2.34 37 2.37
27 0.753 0.311 0.186- 66 1.53 53 1.61 25 2.33 7 2.34 26 2.34 29 2.37
28 0.503 0.387 0.436- 56 0.99 29 2.34 10 2.34 58 2.51
29 0.753 0.387 0.313- 44 0.91 56 1.49 9 2.34 28 2.34 27 2.37 3 2.62
30 0.651 0.457 0.732- 38 2.13
31 0.469 0.673 0.816- 55 1.52 33 2.50
32 0.988 0.545 0.660- 20 1.88 13 2.30
33 0.751 0.623 0.793- 57 1.57 20 1.99 40 2.29 31 2.50
34 0.503 0.238 0.932- 74 1.22 50 1.30 51 2.17 35 2.29 15 2.29 26 2.33
35 0.753 0.238 0.817- 74 1.14 34 2.29 36 2.33
36 0.753 0.311 0.686- 58 1.40 35 2.33 16 2.34 38 2.37
37 0.503 0.387 0.936- 19 2.34 38 2.34 26 2.37
38 0.753 0.387 0.813- 30 2.13 18 2.34 37 2.34 36 2.37
39 0.975 0.785 0.769-
40 0.853 0.687 0.662- 41 1.71 14 2.17 33 2.29 57 2.47
41 0.006 0.650 0.585- 14 1.39 40 1.71 2 2.11
42 0.528 0.834 0.038-
43 0.286 0.684 0.241-
44 0.803 0.376 0.384- 29 0.91 56 1.40 9 1.66
45 0.021 0.644 0.022- 62 1.11 12 1.20 75 1.21
46 0.076 0.492 0.836- 20 2.20
47 0.784 0.644 0.033- 62 0.77 57 1.74
48 0.769 0.560 0.953- 20 1.79
49 0.160 0.196 0.520- 68 1.19 5 1.87
50 0.494 0.259 0.041- 34 1.30 26 1.34
51 0.287 0.183 0.939- 15 1.94 34 2.17
52 0.791 0.221 0.137- 53 1.08 71 1.25 25 2.02
53 0.858 0.259 0.143- 52 1.08 27 1.61 7 1.93 25 2.12
54 0.041 0.206 0.786- 73 0.96 15 1.85
55 0.339 0.674 0.922- 31 1.52
56 0.626 0.380 0.415- 28 0.99 44 1.40 29 1.49 58 2.22
57 0.825 0.666 0.884- 75 1.48 33 1.57 47 1.74 40 2.47
58 0.695 0.348 0.599- 36 1.40 56 2.22 28 2.51
59 0.482 0.865 0.723-
60 0.330 0.718 0.076-
61 0.335 0.476 0.805-
62 0.881 0.638 0.043- 47 0.77 45 1.11 12 1.70
63 0.852 0.694 0.160-
64 0.607 0.629 0.986-
65 0.829 0.491 0.941-
66 0.911 0.331 0.115- 7 1.04 27 1.53
67 0.560 0.957 0.424-
68 0.260 0.160 0.525- 49 1.19
69 0.364 0.194 0.236- 6 1.65
70 0.254 0.179 0.704-
71 0.755 0.204 0.032- 52 1.25
72 0.602 0.179 0.043-
73 0.017 0.218 0.703- 54 0.96
74 0.652 0.233 0.894- 35 1.14 34 1.22
75 0.008 0.668 0.926- 45 1.21 57 1.48 12 2.13
-----------------------------------------------------------------------------
| |
| 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)
0.369853590 0.499310230 0.191110640
0.939450350 0.674847770 0.404581980
0.841252530 0.485040270 0.263355000
0.678668470 0.651487360 0.403063640
0.002721620 0.237846320 0.431983230
0.252721620 0.237846320 0.316997830
0.002721620 0.310763680 0.062600370
0.252721620 0.310763680 0.186380690
0.002721620 0.387267810 0.436212820
0.252721620 0.387267810 0.312768240
0.182499800 0.562825550 0.418104850
0.059200730 0.598346880 0.028511280
0.281138650 0.529904400 0.688314670
0.115545280 0.657303320 0.685168800
0.252721620 0.237846320 0.816997830
0.002721620 0.310763680 0.562600370
0.252721620 0.310763680 0.686380690
0.002721620 0.387267810 0.936212820
0.252721620 0.387267810 0.812768240
0.905985970 0.561527150 0.819053410
0.364497630 0.951033710 0.199677350
0.938494900 0.466049270 0.100737560
0.115787780 0.519778190 0.190007990
0.502721620 0.237846320 0.431983230
0.752721620 0.237846320 0.316997830
0.502721620 0.310763680 0.062600370
0.752721620 0.310763680 0.186380690
0.502721620 0.387267810 0.436212820
0.752721620 0.387267810 0.312768240
0.650730780 0.457492680 0.732486140
0.469137860 0.672528350 0.816031750
0.988435700 0.545223530 0.659907290
0.751121900 0.623486500 0.792965060
0.502721620 0.237846320 0.931983230
0.752721620 0.237846320 0.816997830
0.752721620 0.310763680 0.686380690
0.502721620 0.387267810 0.936212820
0.752721620 0.387267810 0.812768240
0.974622750 0.785458380 0.768798250
0.853106990 0.687346950 0.661781820
0.005841180 0.650470810 0.584647930
0.527685270 0.834160020 0.038271980
0.286364500 0.683533330 0.240501880
0.802827260 0.375923430 0.384022710
0.020863540 0.644107000 0.022473370
0.076338510 0.491801300 0.836125770
0.783926590 0.644362410 0.032893680
0.769463800 0.559872950 0.952912240
0.159586770 0.195847840 0.520445510
0.494379520 0.258776550 0.041253370
0.286855030 0.182781670 0.939473610
0.791112700 0.221322360 0.136679130
0.858323100 0.258840810 0.142723800
0.040803600 0.205963110 0.785619560
0.338974750 0.674325920 0.922289300
0.626294630 0.380397110 0.415412340
0.824601670 0.666248810 0.883520170
0.695085810 0.347505550 0.599095360
0.482404510 0.864604950 0.722935360
0.330411590 0.718151270 0.076176450
0.334989610 0.475625980 0.804755540
0.880783830 0.638012380 0.043412430
0.852199860 0.694010420 0.159600560
0.606913080 0.628880420 0.985547730
0.828703570 0.490526730 0.941390840
0.911361180 0.331367240 0.114999370
0.559784590 0.957273340 0.423935050
0.259572730 0.159870260 0.524862850
0.363603480 0.193913930 0.235598990
0.253782450 0.179438290 0.703845610
0.754520760 0.203797780 0.031710810
0.602300650 0.179103280 0.043251610
0.016871140 0.218128520 0.703330910
0.652207480 0.232808480 0.894012240
0.008050040 0.668230000 0.926023450
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)
0.36985359 0.49931023 0.19111064
0.93945035 0.67484777 0.40458198
0.84125253 0.48504027 0.26335500
0.67866847 0.65148736 0.40306364
0.00272162 0.23784632 0.43198323
0.25272162 0.23784632 0.31699783
0.00272162 0.31076368 0.06260037
0.25272162 0.31076368 0.18638069
0.00272162 0.38726781 0.43621282
0.25272162 0.38726781 0.31276824
0.18249980 0.56282555 0.41810485
0.05920073 0.59834688 0.02851128
0.28113865 0.52990440 0.68831467
0.11554528 0.65730332 0.68516880
0.25272162 0.23784632 0.81699783
0.00272162 0.31076368 0.56260037
0.25272162 0.31076368 0.68638069
0.00272162 0.38726781 0.93621282
0.25272162 0.38726781 0.81276824
0.90598597 0.56152715 0.81905341
0.36449763 0.95103371 0.19967735
0.93849490 0.46604927 0.10073756
0.11578778 0.51977819 0.19000799
0.50272162 0.23784632 0.43198323
0.75272162 0.23784632 0.31699783
0.50272162 0.31076368 0.06260037
0.75272162 0.31076368 0.18638069
0.50272162 0.38726781 0.43621282
0.75272162 0.38726781 0.31276824
0.65073078 0.45749268 0.73248614
0.46913786 0.67252835 0.81603175
0.98843570 0.54522353 0.65990729
0.75112190 0.62348650 0.79296506
0.50272162 0.23784632 0.93198323
0.75272162 0.23784632 0.81699783
0.75272162 0.31076368 0.68638069
0.50272162 0.38726781 0.93621282
0.75272162 0.38726781 0.81276824
0.97462275 0.78545838 0.76879825
0.85310699 0.68734695 0.66178182
0.00584118 0.65047081 0.58464793
0.52768527 0.83416002 0.03827198
0.28636450 0.68353333 0.24050188
0.80282726 0.37592343 0.38402271
0.02086354 0.64410700 0.02247337
0.07633851 0.49180130 0.83612577
0.78392659 0.64436241 0.03289368
0.76946380 0.55987295 0.95291224
0.15958677 0.19584784 0.52044551
0.49437952 0.25877655 0.04125337
0.28685503 0.18278167 0.93947361
0.79111270 0.22132236 0.13667913
0.85832310 0.25884081 0.14272380
0.04080360 0.20596311 0.78561956
0.33897475 0.67432592 0.92228930
0.62629463 0.38039711 0.41541234
0.82460167 0.66624881 0.88352017
0.69508581 0.34750555 0.59909536
0.48240451 0.86460495 0.72293536
0.33041159 0.71815127 0.07617645
0.33498961 0.47562598 0.80475554
0.88078383 0.63801238 0.04341243
0.85219986 0.69401042 0.15960056
0.60691308 0.62888042 0.98554773
0.82870357 0.49052673 0.94139084
0.91136118 0.33136724 0.11499937
0.55978459 0.95727334 0.42393505
0.25957273 0.15987026 0.52486285
0.36360348 0.19391393 0.23559899
0.25378245 0.17943829 0.70384561
0.75452076 0.20379778 0.03171081
0.60230065 0.17910328 0.04325161
0.01687114 0.21812852 0.70333091
0.65220748 0.23280848 0.89401224
0.00805004 0.66823000 0.92602345
position of ions in cartesian coordinates (Angst):
2.83422505 12.64563075 2.07111569
7.19910198 17.09132959 4.38456011
6.44660226 12.28422689 2.85404661
5.20070435 16.49969918 4.36810546
0.02085605 6.02374347 4.68151458
1.93663105 6.02374347 3.43538790
0.02085605 7.87046311 0.67841649
1.93663105 7.87046311 2.01985600
0.02085605 9.80802201 4.72735175
1.93663105 9.80802201 3.38955074
1.39851422 14.25423244 4.53111097
0.45366111 15.15385275 0.30898415
2.15439359 13.42046482 7.45944504
0.88543504 16.64699534 7.42535243
1.93663105 6.02374347 8.85401790
0.02085605 7.87046311 6.09704649
1.93663105 7.87046311 7.43848600
0.02085605 9.80802201 10.14598175
1.93663105 9.80802201 8.80818074
6.94266109 14.22134891 8.87629476
2.79318179 24.08606995 2.16395536
7.19178027 11.80325702 1.09171913
0.88729334 13.16400640 2.05916599
3.85240605 6.02374347 4.68151458
5.76818105 6.02374347 3.43538790
3.85240605 7.87046311 0.67841649
5.76818105 7.87046311 2.01985600
3.85240605 9.80802201 4.72735175
5.76818105 9.80802201 3.38955074
4.98661504 11.58655111 7.93814275
3.59505033 17.03258750 8.84354824
7.57448161 13.80844017 7.15158688
5.75592223 15.79054380 8.59356853
3.85240605 6.02374347 10.10014458
5.76818105 6.02374347 8.85401790
5.76818105 7.87046311 7.43848600
3.85240605 9.80802201 10.14598175
5.76818105 9.80802201 8.80818074
7.46863160 19.89267602 8.33166652
6.53744418 17.40788633 7.17190165
0.04476155 16.47395383 6.33598163
4.04370499 21.12610350 0.41476340
2.19443980 17.31130182 2.60638140
6.15214558 9.52071197 4.16175395
0.15987939 16.31278270 0.24354975
0.58498964 12.45545808 9.06131236
6.00730785 16.31925127 0.35647736
5.89647805 14.17945431 10.32695770
1.22292938 4.96008157 5.64020331
3.78847970 6.55382666 0.44707350
2.19819878 4.62916513 10.18131977
6.06237573 5.60525435 1.48122727
6.57741575 6.55545412 1.54673493
0.31268207 5.21626292 8.51396343
2.59759741 17.07811312 9.99508894
4.79935838 9.63401329 4.50193154
6.31900506 16.87355061 9.57493780
5.32651207 8.80099506 6.49255218
3.69671400 21.89715788 7.83463846
2.53197706 18.18804269 0.82554399
2.56705888 12.04579869 8.72134502
6.74953457 16.15842914 0.47047179
6.53049275 17.57664670 1.72963276
4.65083562 15.92715129 10.68063699
6.35043833 12.42317807 10.20209729
6.98385186 8.39227299 1.24627807
4.28968529 24.24409606 4.59429436
1.98913179 4.04890618 5.68807517
2.78632983 4.91110297 2.55324751
1.94476029 4.54449002 7.62775788
5.78196804 5.16142334 0.34365829
4.61549011 4.53600549 0.46872894
0.12928523 5.52436652 7.62217994
4.99793114 5.89615413 9.68864309
0.06168826 16.92372663 10.03555689
--------------------------------------------------------------------------------------------------------
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 477781. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8413. 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 2356
Maximum index for augmentation-charges 1512 (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 : 3132
total energy-change (2. order) : 0.2153645E+04 (-0.1023366E+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 = 18474.45153841
-Hartree energ DENC = -29506.12841914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.20445282
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.01419646
eigenvalues EBANDS = -468.75969635
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2153.64500674 eV
energy without entropy = 2153.63081028 energy(sigma->0) = 2153.64027458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4149
total energy-change (2. order) :-0.1946257E+04 (-0.1864972E+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 = 18474.45153841
-Hartree energ DENC = -29506.12841914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.20445282
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.00150706
eigenvalues EBANDS = -2415.00449231
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 207.38752137 eV
energy without entropy = 207.38601431 energy(sigma->0) = 207.38701901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4014
total energy-change (2. order) :-0.3430502E+03 (-0.3302548E+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 = 18474.45153841
-Hartree energ DENC = -29506.12841914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.20445282
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.01084047
eigenvalues EBANDS = -2758.06403906
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.66269197 eV
energy without entropy = -135.67353244 energy(sigma->0) = -135.66630546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4194
total energy-change (2. order) :-0.1987752E+02 (-0.1947785E+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 = 18474.45153841
-Hartree energ DENC = -29506.12841914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.20445282
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.03516697
eigenvalues EBANDS = -2777.96588827
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -155.54021467 eV
energy without entropy = -155.57538164 energy(sigma->0) = -155.55193700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4347
total energy-change (2. order) :-0.7440372E+00 (-0.7383346E+00)
number of electron 299.0000005 magnetization 0.4082756
augmentation part -3.2404482 magnetization 0.3581579
Broyden mixing:
rms(total) = 0.18033E+02 rms(broyden)= 0.18032E+02
rms(prec ) = 0.18132E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 18474.45153841
-Hartree energ DENC = -29506.12841914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.20445282
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.03848073
eigenvalues EBANDS = -2778.71323924
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.28425189 eV
energy without entropy = -156.32273262 energy(sigma->0) = -156.29707880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4113
total energy-change (2. order) : 0.2620942E+02 (-0.2909732E+02)
number of electron 298.9999917 magnetization 0.3790930
augmentation part -7.7906292 magnetization 0.2562898
Broyden mixing:
rms(total) = 0.89928E+01 rms(broyden)= 0.89911E+01
rms(prec ) = 0.94872E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2162
1.2162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 18474.45153841
-Hartree energ DENC = -30005.43899581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.44749556
PAW double counting = 35824.93401848 -35159.01326687
entropy T*S EENTRO = 0.05631415
eigenvalues EBANDS = -2269.71756075
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -130.07483294 eV
energy without entropy = -130.13114709 energy(sigma->0) = -130.09360432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4230
total energy-change (2. order) :-0.1360581E+03 (-0.4425559E+02)
number of electron 299.0000035 magnetization 0.3572599
augmentation part -4.8305100 magnetization 0.2133043
Broyden mixing:
rms(total) = 0.70444E+01 rms(broyden)= 0.70410E+01
rms(prec ) = 0.94321E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1335
1.7645 0.5025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 18474.45153841
-Hartree energ DENC = -29881.53714834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.88761229
PAW double counting = 63329.96667939 -62664.70539818
entropy T*S EENTRO = -0.00332235
eigenvalues EBANDS = -2518.39853878
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -266.13295365 eV
energy without entropy = -266.12963131 energy(sigma->0) = -266.13184620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4671
total energy-change (2. order) : 0.1172354E+02 (-0.6866915E+02)
number of electron 299.0000040 magnetization 0.3552409
augmentation part -4.2099941 magnetization -0.0222889
Broyden mixing:
rms(total) = 0.61448E+01 rms(broyden)= 0.61426E+01
rms(prec ) = 0.96302E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8236
1.7468 0.4789 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 18474.45153841
-Hartree energ DENC = -29758.82115607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 199.71930771
PAW double counting = 84782.19471315 -84118.81610117
entropy T*S EENTRO = 0.01981417
eigenvalues EBANDS = -2631.36315483
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.40941475 eV
energy without entropy = -254.42922892 energy(sigma->0) = -254.41601947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4329
total energy-change (2. order) : 0.1240636E+03 (-0.2766572E+02)
number of electron 299.0000047 magnetization 0.3440118
augmentation part -3.7429808 magnetization 0.2697013
Broyden mixing:
rms(total) = 0.41307E+01 rms(broyden)= 0.41294E+01
rms(prec ) = 0.47820E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7736
1.8501 0.4708 0.4708 0.3029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 18474.45153841
-Hartree energ DENC = -29751.21129628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.61479326
PAW double counting = 89055.29210875 -88392.60946560
entropy T*S EENTRO = -0.05021592
eigenvalues EBANDS = -2517.03885904
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -130.34577255 eV
energy without entropy = -130.29555662 energy(sigma->0) = -130.32903391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3807
total energy-change (2. order) : 0.8462464E+01 (-0.1152346E+02)
number of electron 299.0000027 magnetization 0.3263234
augmentation part -4.1335275 magnetization 0.2586932
Broyden mixing:
rms(total) = 0.27191E+01 rms(broyden)= 0.27186E+01
rms(prec ) = 0.32471E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7429
1.8487 0.6298 0.6298 0.3755 0.2306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 18474.45153841
-Hartree energ DENC = -29948.17061394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 205.01488208
PAW double counting = 92018.42458254 -91356.29266350
entropy T*S EENTRO = 0.00294140
eigenvalues EBANDS = -2313.51959953
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.88330865 eV
energy without entropy = -121.88625005 energy(sigma->0) = -121.88428912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4275
total energy-change (2. order) : 0.2057118E+02 (-0.6177848E+01)
number of electron 299.0000001 magnetization 0.3120473
augmentation part -5.0107703 magnetization 0.2331782
Broyden mixing:
rms(total) = 0.20740E+01 rms(broyden)= 0.20732E+01
rms(prec ) = 0.23531E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7326
1.9517 0.7286 0.7286 0.3754 0.3754 0.2358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 18474.45153841
-Hartree energ DENC = -29944.69680131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 210.17044971
PAW double counting = 92970.72846001 -92309.54016220
entropy T*S EENTRO = 0.01401712
eigenvalues EBANDS = -2300.64525407
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.31212843 eV
energy without entropy = -101.32614555 energy(sigma->0) = -101.31680081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3519
total energy-change (2. order) : 0.8602075E+01 (-0.2627417E+01)
number of electron 298.9999986 magnetization 0.2993353
augmentation part -5.5680586 magnetization 0.2370031
Broyden mixing:
rms(total) = 0.12060E+01 rms(broyden)= 0.12049E+01
rms(prec ) = 0.16808E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7056
1.9500 0.7098 0.7098 0.5095 0.5095 0.3120 0.2390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 18474.45153841
-Hartree energ DENC = -30027.46480030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 212.18132474
PAW double counting = 95636.94071242 -94976.29105149
entropy T*S EENTRO = 0.02128122
eigenvalues EBANDS = -2210.75468228
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.71005339 eV
energy without entropy = -92.73133461 energy(sigma->0) = -92.71714713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3906
total energy-change (2. order) :-0.2950697E+01 (-0.3715946E+01)
number of electron 298.9999945 magnetization 0.2965199
augmentation part -6.9341771 magnetization 0.2212409
Broyden mixing:
rms(total) = 0.30091E+01 rms(broyden)= 0.30075E+01
rms(prec ) = 0.35014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6349
1.9858 0.6708 0.6708 0.6122 0.4000 0.4000 0.2386 0.1007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 18474.45153841
-Hartree energ DENC = -29982.52148310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 212.49007677
PAW double counting = 96167.05187040 -95506.25250443
entropy T*S EENTRO = 0.01494017
eigenvalues EBANDS = -2259.10081269
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.66075058 eV
energy without entropy = -95.67569075 energy(sigma->0) = -95.66573064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3573
total energy-change (2. order) : 0.3993413E+01 (-0.2143180E+00)
number of electron 298.9999983 magnetization 0.2888566
augmentation part -5.8933180 magnetization 0.2056751
Broyden mixing:
rms(total) = 0.12242E+01 rms(broyden)= 0.12221E+01
rms(prec ) = 0.13791E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6355
2.0456 0.7624 0.7624 0.7348 0.4165 0.4165 0.2378 0.2378 0.1060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 18474.45153841
-Hartree energ DENC = -29980.47951264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 211.84059759
PAW double counting = 96551.87642393 -95890.97253208
entropy T*S EENTRO = 0.03212309
eigenvalues EBANDS = -2256.62160022
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66733804 eV
energy without entropy = -91.69946113 energy(sigma->0) = -91.67804573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3915
total energy-change (2. order) :-0.1726952E+00 (-0.7843431E+00)
number of electron 298.9999990 magnetization 0.2741575
augmentation part -5.3907061 magnetization 0.2129143
Broyden mixing:
rms(total) = 0.11201E+01 rms(broyden)= 0.11192E+01
rms(prec ) = 0.13411E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6393
2.0645 0.8773 0.8773 0.6190 0.6190 0.3517 0.3247 0.3247 0.2274 0.1073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 18474.45153841
-Hartree energ DENC = -29966.43956087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 210.79291530
PAW double counting = 96983.10548915 -96321.95097349
entropy T*S EENTRO = 0.06917628
eigenvalues EBANDS = -2270.07424186
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.84003320 eV
energy without entropy = -91.90920948 energy(sigma->0) = -91.86309196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3492
total energy-change (2. order) : 0.2300863E+01 (-0.1586522E+00)
number of electron 298.9999984 magnetization 0.2518648
augmentation part -5.4150485 magnetization 0.1960397
Broyden mixing:
rms(total) = 0.85401E+00 rms(broyden)= 0.85380E+00
rms(prec ) = 0.10188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6757
2.0555 1.1258 1.1258 0.6482 0.6482 0.4949 0.3637 0.3637 0.2702 0.2309
0.1062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 18474.45153841
-Hartree energ DENC = -29964.62322496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 210.74715546
PAW double counting = 96925.76794081 -96264.47606236
entropy T*S EENTRO = 0.05201392
eigenvalues EBANDS = -2269.66415492
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.53916974 eV
energy without entropy = -89.59118365 energy(sigma->0) = -89.55650771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4050
total energy-change (2. order) :-0.1651122E+00 (-0.1139781E+00)
number of electron 298.9999952 magnetization 0.2451506
augmentation part -6.6554840 magnetization 0.1986136
Broyden mixing:
rms(total) = 0.21742E+01 rms(broyden)= 0.21719E+01
rms(prec ) = 0.24549E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6464
2.1117 1.1046 1.1046 0.6539 0.6539 0.5124 0.3175 0.3175 0.3522 0.2960
0.2273 0.1057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 18474.45153841
-Hartree energ DENC = -29973.67133456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 211.35887538
PAW double counting = 96824.54412899 -96163.24490235
entropy T*S EENTRO = -0.02683262
eigenvalues EBANDS = -2261.32137903
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.70428189 eV
energy without entropy = -89.67744927 energy(sigma->0) = -89.69533768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3690
total energy-change (2. order) : 0.9163785E+00 (-0.4102451E+00)
number of electron 298.9999978 magnetization 0.2377802
augmentation part -5.5420125 magnetization 0.1387820
Broyden mixing:
rms(total) = 0.77317E+00 rms(broyden)= 0.76882E+00
rms(prec ) = 0.89845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6362
2.1251 1.1784 1.1784 0.6762 0.6762 0.6180 0.3265 0.3265 0.2859 0.2859
0.2627 0.2247 0.1057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 18474.45153841
-Hartree energ DENC = -29956.40926877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 210.89101685
PAW double counting = 97117.45182672 -96456.06740237
entropy T*S EENTRO = 0.02920536
eigenvalues EBANDS = -2277.34044354
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.78790343 eV
energy without entropy = -88.81710880 energy(sigma->0) = -88.79763855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3330
total energy-change (2. order) : 0.4583391E+00 (-0.1575095E+00)
number of electron 298.9999974 magnetization 0.2247170
augmentation part -5.6781009 magnetization 0.1547810
Broyden mixing:
rms(total) = 0.46134E+00 rms(broyden)= 0.46079E+00
rms(prec ) = 0.52722E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6500
2.1464 1.2672 1.2672 0.6903 0.6903 0.5921 0.5921 0.3497 0.3497 0.2714
0.2714 0.2786 0.2275 0.1057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 18474.45153841
-Hartree energ DENC = -29963.07674420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 210.93178914
PAW double counting = 97071.50078812 -96410.09056801
entropy T*S EENTRO = 0.03803882
eigenvalues EBANDS = -2270.29003053
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.32956436 eV
energy without entropy = -88.36760318 energy(sigma->0) = -88.34224396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3825
total energy-change (2. order) : 0.6848163E-01 (-0.5215712E-01)
number of electron 298.9999968 magnetization 0.2175465
augmentation part -5.8515984 magnetization 0.1486319
Broyden mixing:
rms(total) = 0.35251E+00 rms(broyden)= 0.35175E+00
rms(prec ) = 0.42227E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6394
2.0856 1.1870 1.1870 0.7463 0.7463 0.6412 0.6412 0.5198 0.3521 0.3521
0.2735 0.2276 0.2626 0.2626 0.1057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 18474.45153841
-Hartree energ DENC = -29963.70437381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 210.98177512
PAW double counting = 97071.31650269 -96409.89861676
entropy T*S EENTRO = 0.02918739
eigenvalues EBANDS = -2269.64271966
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.26108272 eV
energy without entropy = -88.29027012 energy(sigma->0) = -88.27081185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3834
total energy-change (2. order) : 0.2370713E-01 (-0.3014023E-01)
number of electron 298.9999969 magnetization 0.2205328
augmentation part -6.0881889 magnetization -0.0739410
Broyden mixing:
rms(total) = 0.59807E+00 rms(broyden)= 0.59628E+00
rms(prec ) = 0.67953E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6033
2.1161 1.2456 1.2456 0.7247 0.7247 0.5505 0.5505 0.4272 0.4272 0.2789
0.2789 0.2898 0.2273 0.2299 0.2299 0.1057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 18474.45153841
-Hartree energ DENC = -29965.43179611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 210.99645408
PAW double counting = 96956.56311777 -96295.13152235
entropy T*S EENTRO = -0.03465546
eigenvalues EBANDS = -2267.85613584
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.23737559 eV
energy without entropy = -88.20272013 energy(sigma->0) = -88.22582377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3402
total energy-change (2. order) :-0.1218926E+00 (-0.4951466E-01)
number of electron 298.9999967 magnetization 0.2037195
augmentation part -6.1748853 magnetization -0.6452846
Broyden mixing:
rms(total) = 0.10388E+01 rms(broyden)= 0.10379E+01
rms(prec ) = 0.11008E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6382
2.1154 1.7531 1.0312 0.8928 0.8928 0.6457 0.6457 0.4571 0.4571 0.3373
0.3373 0.2707 0.2707 0.2783 0.2275 0.1057 0.1301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 18474.45153841
-Hartree energ DENC = -29968.37705077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 211.00111045
PAW double counting = 96942.53939578 -96281.09091608
entropy T*S EENTRO = -0.00558732
eigenvalues EBANDS = -2265.08338260
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.35926823 eV
energy without entropy = -88.35368091 energy(sigma->0) = -88.35740579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3618
total energy-change (2. order) :-0.1336316E+00 (-0.6977866E-01)
number of electron 298.9999964 magnetization 0.1974219
augmentation part -6.4564083 magnetization 0.0039278
Broyden mixing:
rms(total) = 0.13199E+01 rms(broyden)= 0.13188E+01
rms(prec ) = 0.14877E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6021
2.1211 1.6743 1.0396 0.8727 0.8727 0.6402 0.6402 0.4728 0.4728 0.3316
0.3316 0.2738 0.2738 0.2782 0.2274 0.1057 0.1324 0.0773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 18474.45153841
-Hartree energ DENC = -29972.03256106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 211.05105510
PAW double counting = 96874.99681175 -96213.53620221
entropy T*S EENTRO = -0.09908265
eigenvalues EBANDS = -2261.53008304
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.49289980 eV
energy without entropy = -88.39381715 energy(sigma->0) = -88.45987225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3618
total energy-change (2. order) : 0.2150511E+00 (-0.1351701E+00)
number of electron 298.9999969 magnetization 0.1958824
augmentation part -6.1146837 magnetization 0.0545235
Broyden mixing:
rms(total) = 0.74603E+00 rms(broyden)= 0.74190E+00
rms(prec ) = 0.80130E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5941
2.0176 1.8733 0.9700 0.9700 0.7742 0.6763 0.6763 0.5002 0.5002 0.2897
0.2897 0.3179 0.3179 0.2770 0.2229 0.2229 0.1057 0.1635 0.1218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 18474.45153841
-Hartree energ DENC = -29968.81443028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 210.97101040
PAW double counting = 96903.67689557 -96242.20845846
entropy T*S EENTRO = 0.00682378
eigenvalues EBANDS = -2264.56685202
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.27784871 eV
energy without entropy = -88.28467249 energy(sigma->0) = -88.28012331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3330
total energy-change (2. order) : 0.2113311E+00 (-0.1373295E-01)
number of electron 298.9999969 magnetization 0.1820434
augmentation part -6.0894164 magnetization 0.2180089
Broyden mixing:
rms(total) = 0.64630E+00 rms(broyden)= 0.64564E+00
rms(prec ) = 0.71330E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5782
2.1584 1.8107 0.8901 0.8901 0.8054 0.6214 0.6214 0.5638 0.5638 0.3019
0.3019 0.3157 0.3157 0.2670 0.2256 0.2444 0.2444 0.1057 0.1873 0.1299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 18474.45153841
-Hartree energ DENC = -29969.05238644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 211.06160264
PAW double counting = 96885.02455161 -96223.55727336
entropy T*S EENTRO = -0.04632365
eigenvalues EBANDS = -2264.15385075
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.06651765 eV
energy without entropy = -88.02019400 energy(sigma->0) = -88.05107644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3825
total energy-change (2. order) :-0.2099711E-01 (-0.4412861E-01)
number of electron 298.9999972 magnetization 0.1797565
augmentation part -6.0069222 magnetization 0.4619768
Broyden mixing:
rms(total) = 0.29536E+00 rms(broyden)= 0.28934E+00
rms(prec ) = 0.31201E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5574
2.1669 1.8103 0.8716 0.8716 0.8106 0.6103 0.6103 0.5894 0.5894 0.3022
0.3022 0.3170 0.3170 0.2799 0.2799 0.2474 0.2251 0.1057 0.1926 0.1294
0.0765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 18474.45153841
-Hartree energ DENC = -29967.24322566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 210.98962787
PAW double counting = 96931.53654357 -96270.06089927
entropy T*S EENTRO = -0.03824444
eigenvalues EBANDS = -2265.92847912
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.08751476 eV
energy without entropy = -88.04927032 energy(sigma->0) = -88.07476661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3204
total energy-change (2. order) :-0.1187316E+00 (-0.3255712E-02)
number of electron 298.9999972 magnetization 0.1733724
augmentation part -6.0046947 magnetization 0.4814483
Broyden mixing:
rms(total) = 0.34224E+00 rms(broyden)= 0.34166E+00
rms(prec ) = 0.36228E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5560
2.2612 1.7683 0.9129 0.9129 0.8202 0.6182 0.6182 0.4977 0.4977 0.4072
0.4072 0.3183 0.3183 0.2851 0.2851 0.2854 0.2288 0.2139 0.1057 0.2001
0.1374 0.1311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 18474.45153841
-Hartree energ DENC = -29967.20983229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 210.90713881
PAW double counting = 96932.83233428 -96271.35564460
entropy T*S EENTRO = -0.02837774
eigenvalues EBANDS = -2266.00902713
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.20624637 eV
energy without entropy = -88.17786863 energy(sigma->0) = -88.19678712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) : 0.6662240E-01 (-0.1855330E-01)
number of electron 298.9999971 magnetization 0.1702436
augmentation part -5.9698264 magnetization 0.5344810
Broyden mixing:
rms(total) = 0.22689E+00 rms(broyden)= 0.22289E+00
rms(prec ) = 0.24437E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5512
2.2716 1.7524 0.9476 0.9476 0.6619 0.6619 0.7021 0.5170 0.5170 0.3341
0.5278 0.2916 0.2916 0.3152 0.3152 0.3052 0.3052 0.2315 0.2200 0.1057
0.1811 0.1415 0.1332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 18474.45153841
-Hartree energ DENC = -29966.83944416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 210.92131282
PAW double counting = 96959.35085792 -96297.86918685
entropy T*S EENTRO = -0.03644946
eigenvalues EBANDS = -2266.32387654
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.13962397 eV
energy without entropy = -88.10317451 energy(sigma->0) = -88.12747415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) :-0.6545688E-01 (-0.1061586E-02)
number of electron 298.9999971 magnetization 0.1732425
augmentation part -5.9738929 magnetization 0.5569077
Broyden mixing:
rms(total) = 0.23618E+00 rms(broyden)= 0.23582E+00
rms(prec ) = 0.25891E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5419
2.2575 1.7949 0.9603 0.9603 0.4742 0.6523 0.6523 0.6484 0.5027 0.5027
0.4518 0.4518 0.3161 0.3161 0.2891 0.2891 0.2877 0.1057 0.2282 0.2058
0.2058 0.1874 0.1332 0.1332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 18474.45153841
-Hartree energ DENC = -29966.80968033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 210.87926288
PAW double counting = 96960.11171751 -96298.62985802
entropy T*S EENTRO = -0.03764071
eigenvalues EBANDS = -2266.37604448
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.20508085 eV
energy without entropy = -88.16744014 energy(sigma->0) = -88.19253395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3186
total energy-change (2. order) : 0.1920617E-02 (-0.4660828E-03)
number of electron 298.9999971 magnetization 0.1741745
augmentation part -5.9839281 magnetization 0.5358048
Broyden mixing:
rms(total) = 0.26200E+00 rms(broyden)= 0.26187E+00
rms(prec ) = 0.28760E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5219
2.2596 1.7906 0.9549 0.9549 0.4870 0.6488 0.6488 0.6645 0.5049 0.5049
0.4359 0.4359 0.3162 0.3162 0.2889 0.2889 0.2928 0.2297 0.2176 0.1881
0.1057 0.1331 0.1331 0.1227 0.1227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 18474.45153841
-Hartree energ DENC = -29966.79960322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 210.87623612
PAW double counting = 96954.53372631 -96293.05001923
entropy T*S EENTRO = -0.03935416
eigenvalues EBANDS = -2266.38130837
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.20316024 eV
energy without entropy = -88.16380607 energy(sigma->0) = -88.19004218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3096
total energy-change (2. order) : 0.8008805E-02 (-0.6546921E-03)
number of electron 298.9999971 magnetization 0.1791147
augmentation part -5.9705803 magnetization 0.5030921
Broyden mixing:
rms(total) = 0.22550E+00 rms(broyden)= 0.22525E+00
rms(prec ) = 0.24753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5518
2.2351 1.8405 0.6606 0.9283 0.9283 0.4004 0.7102 0.6139 0.6139 0.5982
0.5982 0.4602 0.4602 0.4956 0.2927 0.2927 0.3163 0.3163 0.2833 0.2833
0.2344 0.2219 0.1057 0.1905 0.1329 0.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 18474.45153841
-Hartree energ DENC = -29966.79072641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 210.87924204
PAW double counting = 96956.55462229 -96295.07042356
entropy T*S EENTRO = -0.03538701
eigenvalues EBANDS = -2266.38964108
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.19515143 eV
energy without entropy = -88.15976442 energy(sigma->0) = -88.18335576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3177
total energy-change (2. order) :-0.1431099E-02 (-0.6307621E-03)
number of electron 298.9999971 magnetization 0.1777767
augmentation part -5.9638228 magnetization 0.5124314
Broyden mixing:
rms(total) = 0.20631E+00 rms(broyden)= 0.20628E+00
rms(prec ) = 0.22575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5526
2.2808 1.7916 0.7963 0.9397 0.9397 0.7750 0.4165 0.5256 0.5256 0.5776
0.5776 0.5547 0.5547 0.5098 0.3691 0.2921 0.2921 0.3163 0.3163 0.1057
0.2739 0.2739 0.2361 0.2223 0.1902 0.1329 0.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 18474.45153841
-Hartree energ DENC = -29966.78443114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 210.87108158
PAW double counting = 96947.09765270 -96285.61169215
entropy T*S EENTRO = -0.03193452
eigenvalues EBANDS = -2266.39442130
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.19658253 eV
energy without entropy = -88.16464801 energy(sigma->0) = -88.18593769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3402
total energy-change (2. order) : 0.5615919E-02 (-0.2023142E-02)
number of electron 298.9999971 magnetization 0.1836882
augmentation part -5.9729066 magnetization 0.7352966
Broyden mixing:
rms(total) = 0.22929E+00 rms(broyden)= 0.22909E+00
rms(prec ) = 0.25329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5701
2.3457 1.7530 0.9258 0.9674 0.9674 0.8080 0.6531 0.6531 0.4586 0.6264
0.6264 0.3604 0.5861 0.5088 0.5088 0.4210 0.2922 0.2922 0.3165 0.3165
0.2787 0.2787 0.2351 0.2221 0.1057 0.1902 0.1329 0.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 18474.45153841
-Hartree energ DENC = -29966.97718614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 210.86446087
PAW double counting = 96974.25983339 -96312.77209492
entropy T*S EENTRO = -0.03926726
eigenvalues EBANDS = -2266.18387487
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.19096661 eV
energy without entropy = -88.15169935 energy(sigma->0) = -88.17787752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3231
total energy-change (2. order) :-0.5961867E-02 (-0.3889745E-03)
number of electron 298.9999971 magnetization 0.1979145
augmentation part -5.9713578 magnetization 0.6617669
Broyden mixing:
rms(total) = 0.22496E+00 rms(broyden)= 0.22496E+00
rms(prec ) = 0.24879E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5799
2.3298 1.7570 1.0558 0.9769 0.9769 0.7362 0.7362 0.8585 0.4926 0.6309
0.6309 0.3888 0.4972 0.4972 0.5389 0.5389 0.3798 0.2922 0.2922 0.3163
0.3163 0.2795 0.2795 0.2221 0.2350 0.1057 0.1902 0.1329 0.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 18474.45153841
-Hartree energ DENC = -29967.08258399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 210.85562572
PAW double counting = 96978.89747087 -96317.40920031
entropy T*S EENTRO = -0.03841048
eigenvalues EBANDS = -2266.07699258
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.19692848 eV
energy without entropy = -88.15851800 energy(sigma->0) = -88.18412499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3285
total energy-change (2. order) : 0.5373285E-02 (-0.4905306E-02)
number of electron 298.9999970 magnetization 0.1905863
augmentation part -5.9646751 magnetization 0.4109464
Broyden mixing:
rms(total) = 0.20390E+00 rms(broyden)= 0.20352E+00
rms(prec ) = 0.22439E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5610
2.3304 1.7553 1.0554 0.9749 0.9749 0.7360 0.7360 0.8592 0.4889 0.6301
0.6301 0.3883 0.4968 0.4968 0.5328 0.5328 0.3795 0.2922 0.2922 0.3163
0.3163 0.2796 0.2796 0.2221 0.2350 0.1057 0.1902 0.1329 0.1329 0.0382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 18474.45153841
-Hartree energ DENC = -29967.33122003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 210.84768818
PAW double counting = 96971.62067671 -96310.13059565
entropy T*S EENTRO = -0.03554786
eigenvalues EBANDS = -2265.81971885
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.19155519 eV
energy without entropy = -88.15600733 energy(sigma->0) = -88.17970591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3339
total energy-change (2. order) :-0.1034572E-01 (-0.1695444E-02)
number of electron 298.9999971 magnetization 0.2150428
augmentation part -5.9198522 magnetization 0.4660428
Broyden mixing:
rms(total) = 0.13135E+00 rms(broyden)= 0.13098E+00
rms(prec ) = 0.14057E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6184
2.4564 1.7317 1.2439 1.2121 1.2121 0.8413 0.9626 0.7538 0.7538 0.6707
0.6707 0.4302 0.3701 0.5988 0.5988 0.4896 0.4896 0.5087 0.3818 0.2922
0.2922 0.3163 0.3163 0.2792 0.2792 0.2350 0.2221 0.1057 0.1902 0.1329
0.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 18474.45153841
-Hartree energ DENC = -29966.86697580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 210.83169824
PAW double counting = 96972.38690346 -96310.89367611
entropy T*S EENTRO = -0.02273591
eigenvalues EBANDS = -2266.29427708
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.20190092 eV
energy without entropy = -88.17916500 energy(sigma->0) = -88.19432228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3132
total energy-change (2. order) : 0.1971502E-01 (-0.1182942E-01)
number of electron 298.9999972 magnetization 0.2007070
augmentation part -5.8505372 magnetization 0.0743508
Broyden mixing:
rms(total) = 0.15281E+00 rms(broyden)= 0.15189E+00
rms(prec ) = 0.17525E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6134
2.4363 1.7102 1.0904 1.2573 1.2573 0.8412 1.0067 0.7737 0.7737 0.7045
0.7045 0.4332 0.3705 0.5720 0.5720 0.4977 0.4977 0.4848 0.4704 0.2922
0.2922 0.3807 0.3163 0.3163 0.2793 0.2793 0.2350 0.2221 0.1057 0.1902
0.1329 0.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 18474.45153841
-Hartree energ DENC = -29966.23820493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 210.79991204
PAW double counting = 96983.02731461 -96321.52212834
entropy T*S EENTRO = 0.00174861
eigenvalues EBANDS = -2266.90799019
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.18218590 eV
energy without entropy = -88.18393451 energy(sigma->0) = -88.18276877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------