vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.18 19:47:31
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = -0.003 0 -0.001 0.001 0 0.017 0.061 0.015 -0.001 0.006 3*0.001 0 -0.003 0 0.018 0.01 0.004 0 -0.004 -0.001 0.001 0.172 0.017 0 0.017 -0.041 0.006 2*0 0.001 0 -0.001 -0.008 0.023 0.001 0.004 3*0 -0.001 2*0 0.001 2*0 0.002 0.001 0.006 -0.001 0.014 0.001 -0.002 19*0 0.106 0.004
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.99 0.32 0.75
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Cl 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 3 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.020 0.462 0.075- 3 2.32 12 2.38 22 2.39 18 2.41
2 0.008 0.543 0.433- 43 1.66 23 2.34 4 2.35 11 2.37
3 0.272 0.464 0.195- 1 2.32 10 2.33 4 2.37 20 2.39
4 0.263 0.543 0.312- 44 1.70 21 2.35 2 2.35 3 2.37
5 0.003 0.238 0.432- 49 1.72 25 2.29 6 2.29 16 2.33
6 0.253 0.238 0.317- 50 1.72 24 2.29 5 2.29 8 2.33
7 0.003 0.311 0.063- 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- 10 2.34 29 2.34 11 2.36 16 2.37
10 0.253 0.387 0.313- 3 2.33 9 2.34 28 2.34 8 2.37
11 0.012 0.465 0.555- 32 2.34 9 2.36 2 2.37 13 2.38
12 0.018 0.541 0.955- 45 1.68 14 2.32 33 2.37 1 2.38
13 0.257 0.469 0.690- 30 2.38 11 2.38 19 2.46 14 2.49
14 0.241 0.552 0.813- 41 1.73 12 2.32 31 2.34 13 2.49
15 0.253 0.238 0.817- 51 1.64 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 1 2.41
19 0.253 0.387 0.813- 18 2.34 37 2.34 17 2.37 13 2.46
20 0.510 0.468 0.053- 48 2.02 3 2.39 22 2.40 37 2.40 31 2.50
21 0.516 0.544 0.434- 42 1.69 23 2.34 4 2.35 30 2.40
22 0.755 0.463 0.191- 29 2.32 23 2.33 1 2.39 20 2.40
23 0.762 0.540 0.306- 46 1.70 22 2.33 2 2.34 21 2.34
24 0.503 0.238 0.432- 6 2.29 25 2.29
25 0.753 0.238 0.317- 52 1.70 24 2.29 5 2.29 27 2.33
26 0.503 0.311 0.063- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.753 0.311 0.186- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.503 0.387 0.436- 10 2.34 29 2.34 30 2.40
29 0.753 0.387 0.313- 22 2.32 9 2.34 28 2.34 27 2.37
30 0.506 0.466 0.559- 32 2.35 13 2.38 21 2.40 28 2.40
31 0.489 0.553 0.940- 47 1.68 14 2.34 33 2.38 20 2.50
32 0.762 0.465 0.679- 11 2.34 30 2.35 33 2.42 38 2.44
33 0.755 0.530 0.842- 48 1.75 12 2.37 31 2.38 32 2.42
34 0.503 0.238 0.932- 53 1.70 35 2.29 15 2.29 26 2.33
35 0.753 0.238 0.817- 54 1.67 34 2.29 36 2.33
36 0.753 0.311 0.686- 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 20 2.40
38 0.753 0.387 0.813- 18 2.34 37 2.34 36 2.37 32 2.44
39 0.107 0.668 0.787- 41 1.65 59 2.02 55 2.03 57 2.05
40 0.518 0.665 0.483- 42 1.65 75 1.72 58 2.04 56 2.06
41 0.187 0.611 0.742- 39 1.65 14 1.73
42 0.532 0.602 0.513- 40 1.65 21 1.69
43 0.980 0.593 0.530- 60 0.98 2 1.66
44 0.275 0.595 0.215- 61 1.02 4 1.70
45 0.029 0.592 0.054- 62 1.02 12 1.68
46 0.770 0.591 0.203- 63 1.00 23 1.70
47 0.512 0.604 0.038- 64 1.01 31 1.68
48 0.709 0.474 0.932- 65 1.00 33 1.75 20 2.02
49 0.987 0.184 0.529- 68 0.97 5 1.72
50 0.248 0.184 0.220- 69 0.98 6 1.72
51 0.183 0.178 0.790- 70 0.99 15 1.64
52 0.782 0.183 0.229- 71 0.99 25 1.70
53 0.514 0.185 0.029- 72 0.99 34 1.70
54 0.821 0.182 0.753- 73 1.00 35 1.67
55 0.258 0.700 0.922- 39 2.03
56 0.726 0.690 0.379- 40 2.06
57 0.856 0.661 0.851- 39 2.05
58 0.534 0.706 0.645- 40 2.04
59 0.084 0.719 0.645- 39 2.02
60 0.078 0.603 0.584- 43 0.98
61 0.174 0.597 0.153- 44 1.02
62 0.924 0.595 0.111- 45 1.02
63 0.669 0.597 0.146- 46 1.00
64 0.418 0.606 0.103- 47 1.01
65 0.814 0.452 0.950- 48 1.00
66 0.268 0.715 0.416- 75 1.05
67 0.298 0.660 0.329- 75 1.03
68 0.998 0.150 0.490- 49 0.97
69 0.131 0.174 0.195- 50 0.98
70 0.057 0.173 0.774- 51 0.99
71 0.699 0.179 0.160- 52 0.99
72 0.413 0.181 0.086- 53 0.99
73 0.858 0.183 0.664- 54 1.00
74 0.302 0.762 0.346-
75 0.319 0.676 0.415- 67 1.03 66 1.05 40 1.72
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)
0.020275850 0.461537930 0.074668250
0.008281540 0.543086570 0.433284150
0.271617470 0.464005420 0.194603010
0.262600760 0.542751740 0.312363000
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
0.012069060 0.465167180 0.554778550
0.017868470 0.540612410 0.955336070
0.256524840 0.469030300 0.690335370
0.240546620 0.551779290 0.813083360
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
0.510494860 0.467519290 0.053256960
0.516275030 0.544491400 0.433830210
0.754667870 0.462794160 0.190949290
0.762287820 0.540347940 0.305627230
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
0.505878410 0.466260580 0.559247030
0.488676630 0.553209900 0.939655380
0.761715110 0.464751520 0.678916200
0.755418750 0.529890650 0.842135270
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
0.106510200 0.668233450 0.787224920
0.517896590 0.665220460 0.483138630
0.186556680 0.610704580 0.742144790
0.532023500 0.601503920 0.513319530
0.980059270 0.593392480 0.529506160
0.274916320 0.595261350 0.214640500
0.029357860 0.591870000 0.053989450
0.769780290 0.590842490 0.203094110
0.511810300 0.603973680 0.037917870
0.709435220 0.474278360 0.931839440
0.987303500 0.184197410 0.529261930
0.248301810 0.184045350 0.219925590
0.182918900 0.177935670 0.790061460
0.781832860 0.183145770 0.229214770
0.513531830 0.185394600 0.029377280
0.821268410 0.181658080 0.752578120
0.257509700 0.700065270 0.922111800
0.726339920 0.690008220 0.378761700
0.856163110 0.660622450 0.851118880
0.533613260 0.706374110 0.644674790
0.083508320 0.719408930 0.644807190
0.077580850 0.602954390 0.583827910
0.174056450 0.596628520 0.153126540
0.923934500 0.595097520 0.111253690
0.668619700 0.596873040 0.145930570
0.418198120 0.605561600 0.103317860
0.814111970 0.451876210 0.949938840
0.268404150 0.714659820 0.416372690
0.298407000 0.659939110 0.329280040
0.998259160 0.149717840 0.490250220
0.130568060 0.173537650 0.194969250
0.056787840 0.172897110 0.774096830
0.699078540 0.178860580 0.159962290
0.413073210 0.181443560 0.086278470
0.858100640 0.183491010 0.663958530
0.301804110 0.761512980 0.345791330
0.318815190 0.675989960 0.415059070
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 189
number of dos NEDOS = 301 number of ions NIONS = 75
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 40 14 5 15 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 35.45 1.00 14.00
Ionic Valenz
ZVAL = 4.00 6.00 7.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.99 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 299.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.13E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 28.04 189.25
Fermi-wavevector in a.u.,A,eV,Ry = 0.854412 1.614604 9.932518 0.730019
Thomas-Fermi vector in A = 1.971004
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 39
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.02027585 0.46153793 0.07466825
0.00828154 0.54308657 0.43328415
0.27161747 0.46400542 0.19460301
0.26260076 0.54275174 0.31236300
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
0.01206906 0.46516718 0.55477855
0.01786847 0.54061241 0.95533607
0.25652484 0.46903030 0.69033537
0.24054662 0.55177929 0.81308336
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
0.51049486 0.46751929 0.05325696
0.51627503 0.54449140 0.43383021
0.75466787 0.46279416 0.19094929
0.76228782 0.54034794 0.30562723
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
0.50587841 0.46626058 0.55924703
0.48867663 0.55320990 0.93965538
0.76171511 0.46475152 0.67891620
0.75541875 0.52989065 0.84213527
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
0.10651020 0.66823345 0.78722492
0.51789659 0.66522046 0.48313863
0.18655668 0.61070458 0.74214479
0.53202350 0.60150392 0.51331953
0.98005927 0.59339248 0.52950616
0.27491632 0.59526135 0.21464050
0.02935786 0.59187000 0.05398945
0.76978029 0.59084249 0.20309411
0.51181030 0.60397368 0.03791787
0.70943522 0.47427836 0.93183944
0.98730350 0.18419741 0.52926193
0.24830181 0.18404535 0.21992559
0.18291890 0.17793567 0.79006146
0.78183286 0.18314577 0.22921477
0.51353183 0.18539460 0.02937728
0.82126841 0.18165808 0.75257812
0.25750970 0.70006527 0.92211180
0.72633992 0.69000822 0.37876170
0.85616311 0.66062245 0.85111888
0.53361326 0.70637411 0.64467479
0.08350832 0.71940893 0.64480719
0.07758085 0.60295439 0.58382791
0.17405645 0.59662852 0.15312654
0.92393450 0.59509752 0.11125369
0.66861970 0.59687304 0.14593057
0.41819812 0.60556160 0.10331786
0.81411197 0.45187621 0.94993884
0.26840415 0.71465982 0.41637269
0.29840700 0.65993911 0.32928004
0.99825916 0.14971784 0.49025022
0.13056806 0.17353765 0.19496925
0.05678784 0.17289711 0.77409683
0.69907854 0.17886058 0.15996229
0.41307321 0.18144356 0.08627847
0.85810064 0.18349101 0.66395853
0.30180411 0.76151298 0.34579133
0.31881519 0.67598996 0.41505907
position of ions in cartesian coordinates (Angst):
0.15537587 11.68900192 0.80919924
0.06346227 13.75431909 4.69561299
2.08143183 11.75149407 2.10896342
2.01233588 13.74583912 3.38515905
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
0.09248641 11.78091703 6.01227939
0.13692787 13.69165802 10.35322538
1.96577550 11.87875518 7.48134389
1.84333280 13.97447265 8.81159577
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
3.91197316 11.84048704 0.57715952
3.95626718 13.78989809 4.70153078
5.78309535 11.72081745 2.06936710
5.84148779 13.68496000 3.31216175
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
3.87659684 11.80860870 6.06070547
3.74477788 14.01070457 10.18328966
5.83709906 11.77038995 7.35759138
5.78884942 13.42011658 9.12643888
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
0.81619831 16.92381400 8.53136114
3.96869336 16.84750641 5.23589895
1.42960249 15.46682633 8.04281605
4.07694928 15.23380858 5.56297721
7.51029219 15.02837663 5.73839593
2.10671125 15.07570800 2.32611491
0.22497222 14.98981799 0.58509771
5.89890334 14.96379507 2.20098367
3.92205351 15.29635821 0.41092582
5.43647303 12.01166860 10.09858629
7.56580545 4.66502045 5.73574914
1.90276160 4.66116934 2.38339080
1.40172582 4.50643437 8.56210146
5.99126339 4.63838640 2.48406006
3.93524577 4.69534072 0.31836922
6.29346195 4.60070887 8.15588476
1.97332258 17.72999304 9.99316533
5.56601544 17.47528618 4.10473902
6.56086353 16.73105629 9.22379659
4.08913177 17.88977198 6.98650831
0.63993261 18.21989444 6.98794317
0.59450981 15.27054347 6.32709486
1.33381198 15.11033322 1.65947213
7.08020247 15.07155881 1.20568516
5.12369962 15.11652599 1.58148753
3.20469401 15.33657419 1.11968251
6.23862144 11.44430727 10.29473419
2.05680784 18.09961753 4.51233910
2.28672268 16.71374989 3.56849341
7.64975977 3.79178396 5.31296910
1.00055610 4.39504923 2.11293245
0.43517090 4.37882679 8.38908861
5.35710876 4.52985882 1.73355293
3.16542132 4.59527589 0.93502221
6.57571101 4.64713002 7.19549122
2.31275508 19.28623003 3.74743055
2.44311268 17.12025692 4.49810306
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 477790. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8422. 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 2360
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 : 3150
total energy-change (2. order) : 0.1799601E+04 (-0.1021221E+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 = 23534.75907670
-Hartree energ DENC = -35016.03543041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.18645738
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.01279343
eigenvalues EBANDS = -367.18526755
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1799.60056410 eV
energy without entropy = 1799.58777066 energy(sigma->0) = 1799.59629962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3996
total energy-change (2. order) :-0.1915576E+04 (-0.1838072E+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 = 23534.75907670
-Hartree energ DENC = -35016.03543041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.18645738
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.01640173
eigenvalues EBANDS = -2282.73187237
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.97523589 eV
energy without entropy = -115.95883416 energy(sigma->0) = -115.96976865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3447
total energy-change (2. order) :-0.2908951E+03 (-0.2871391E+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 = 23534.75907670
-Hartree energ DENC = -35016.03543041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.18645738
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.04999323
eigenvalues EBANDS = -2573.59338810
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.87034312 eV
energy without entropy = -406.82034989 energy(sigma->0) = -406.85367871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3708
total energy-change (2. order) :-0.1302142E+02 (-0.1296641E+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 = 23534.75907670
-Hartree energ DENC = -35016.03543041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.18645738
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.05387628
eigenvalues EBANDS = -2586.61092405
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -419.89176211 eV
energy without entropy = -419.83788583 energy(sigma->0) = -419.87380335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3978
total energy-change (2. order) :-0.4803918E+00 (-0.4801428E+00)
number of electron 299.0000114 magnetization 0.4306116
augmentation part -2.2818292 magnetization 0.1314107
Broyden mixing:
rms(total) = 0.40827E+01 rms(broyden)= 0.40803E+01
rms(prec ) = 0.42480E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23534.75907670
-Hartree energ DENC = -35016.03543041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.18645738
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.05356886
eigenvalues EBANDS = -2587.09162326
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.37215390 eV
energy without entropy = -420.31858505 energy(sigma->0) = -420.35429762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3888
total energy-change (2. order) : 0.2452431E+02 (-0.1563823E+02)
number of electron 299.0000099 magnetization 0.3917684
augmentation part -3.9737671 magnetization 0.3947203
Broyden mixing:
rms(total) = 0.25228E+01 rms(broyden)= 0.25220E+01
rms(prec ) = 0.26042E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0050
1.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23534.75907670
-Hartree energ DENC = -35343.86537069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.81210381
PAW double counting = 16573.22699122 -15903.12436034
entropy T*S EENTRO = 0.06296559
eigenvalues EBANDS = -2250.92487542
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.84784523 eV
energy without entropy = -395.91081082 energy(sigma->0) = -395.86883376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3501
total energy-change (2. order) : 0.1173046E+01 (-0.2208492E+01)
number of electron 299.0000098 magnetization 0.3651677
augmentation part -4.3726933 magnetization 0.2224591
Broyden mixing:
rms(total) = 0.13285E+01 rms(broyden)= 0.13281E+01
rms(prec ) = 0.14106E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0724
0.8765 1.2682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23534.75907670
-Hartree energ DENC = -35431.32851085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 200.18895231
PAW double counting = 23242.71092776 -22573.72968774
entropy T*S EENTRO = -0.04721830
eigenvalues EBANDS = -2165.43396254
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.67479876 eV
energy without entropy = -394.62758046 energy(sigma->0) = -394.65905933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3681
total energy-change (2. order) :-0.3488944E-02 (-0.2070493E+01)
number of electron 299.0000101 magnetization 0.3324604
augmentation part -4.4010142 magnetization 0.3196470
Broyden mixing:
rms(total) = 0.86377E+00 rms(broyden)= 0.86342E+00
rms(prec ) = 0.10113E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0609
1.5393 1.1066 0.5367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23534.75907670
-Hartree energ DENC = -35446.20391852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.38637905
PAW double counting = 26873.35106970 -26204.55366539
entropy T*S EENTRO = 0.04134153
eigenvalues EBANDS = -2152.66419468
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.67828771 eV
energy without entropy = -394.71962924 energy(sigma->0) = -394.69206822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3762
total energy-change (2. order) : 0.1240062E+01 (-0.7133322E+00)
number of electron 299.0000100 magnetization 0.3017158
augmentation part -4.1859171 magnetization 0.1270553
Broyden mixing:
rms(total) = 0.54267E+00 rms(broyden)= 0.54208E+00
rms(prec ) = 0.65296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1942
2.3484 1.0049 1.0049 0.4186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23534.75907670
-Hartree energ DENC = -35468.56747205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.60350523
PAW double counting = 28556.00345483 -27887.40685190
entropy T*S EENTRO = -0.04257623
eigenvalues EBANDS = -2129.99298626
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.43822578 eV
energy without entropy = -393.39564955 energy(sigma->0) = -393.42403370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3708
total energy-change (2. order) :-0.1389205E+00 (-0.1322994E+01)
number of electron 299.0000099 magnetization 0.2861505
augmentation part -4.2590090 magnetization 0.2801062
Broyden mixing:
rms(total) = 0.51790E+00 rms(broyden)= 0.51728E+00
rms(prec ) = 0.65666E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1314
2.4870 1.0883 1.0883 0.6480 0.3454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23534.75907670
-Hartree energ DENC = -35495.86954726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.28780756
PAW double counting = 30423.01171734 -29754.74022435
entropy T*S EENTRO = 0.06438836
eigenvalues EBANDS = -2105.29598856
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.57714631 eV
energy without entropy = -393.64153467 energy(sigma->0) = -393.59860910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3528
total energy-change (2. order) : 0.6565868E+00 (-0.2388598E-01)
number of electron 299.0000099 magnetization 0.2715682
augmentation part -4.2370743 magnetization 0.1737880
Broyden mixing:
rms(total) = 0.20696E+00 rms(broyden)= 0.20688E+00
rms(prec ) = 0.25703E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0626
2.5128 1.1768 1.1768 0.5695 0.5695 0.3703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23534.75907670
-Hartree energ DENC = -35515.70942599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.63220888
PAW double counting = 30472.89698382 -29804.68361243
entropy T*S EENTRO = -0.06828647
eigenvalues EBANDS = -2084.95312795
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.92055954 eV
energy without entropy = -392.85227306 energy(sigma->0) = -392.89779738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3816
total energy-change (2. order) : 0.1646592E-01 (-0.7321812E-01)
number of electron 299.0000100 magnetization 0.2612915
augmentation part -4.2057293 magnetization 0.0335158
Broyden mixing:
rms(total) = 0.21235E+00 rms(broyden)= 0.21192E+00
rms(prec ) = 0.26161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0543
2.5562 1.4764 1.1042 0.8755 0.4047 0.4817 0.4817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23534.75907670
-Hartree energ DENC = -35518.36725976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.82787254
PAW double counting = 30304.91437459 -29636.69062038
entropy T*S EENTRO = -0.08911806
eigenvalues EBANDS = -2082.46404314
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.90409361 eV
energy without entropy = -392.81497555 energy(sigma->0) = -392.87438759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3546
total energy-change (2. order) :-0.5604883E-01 (-0.1245145E+00)
number of electron 299.0000100 magnetization 0.2635893
augmentation part -4.2909075 magnetization -0.0273341
Broyden mixing:
rms(total) = 0.31467E+00 rms(broyden)= 0.31430E+00
rms(prec ) = 0.39869E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9344
2.5521 1.5011 1.1056 0.8043 0.4933 0.4933 0.3976 0.1281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23534.75907670
-Hartree energ DENC = -35519.42967662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.93381780
PAW double counting = 30123.99116658 -29455.72240903
entropy T*S EENTRO = -0.01847874
eigenvalues EBANDS = -2081.67926305
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.96014244 eV
energy without entropy = -392.94166371 energy(sigma->0) = -392.95398286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3627
total energy-change (2. order) : 0.2961122E-01 (-0.8523252E-01)
number of electron 299.0000100 magnetization 0.2480585
augmentation part -4.2387034 magnetization -0.7413108
Broyden mixing:
rms(total) = 0.26957E+00 rms(broyden)= 0.26920E+00
rms(prec ) = 0.27254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0015
2.6081 2.0667 1.0222 0.9735 0.9735 0.4197 0.3994 0.3994 0.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23534.75907670
-Hartree energ DENC = -35522.44814076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.84529755
PAW double counting = 29983.05308974 -29314.75471109
entropy T*S EENTRO = -0.05366948
eigenvalues EBANDS = -2078.53709779
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.93053123 eV
energy without entropy = -392.87686175 energy(sigma->0) = -392.91264140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3987
total energy-change (2. order) :-0.8844477E-01 (-0.9800035E-01)
number of electron 299.0000100 magnetization 0.2411097
augmentation part -4.1816385 magnetization -0.0812097
Broyden mixing:
rms(total) = 0.38895E+00 rms(broyden)= 0.38858E+00
rms(prec ) = 0.49975E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0099
2.5736 2.5736 1.0235 1.0235 0.9947 0.5797 0.4583 0.3637 0.3637 0.1444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23534.75907670
-Hartree energ DENC = -35525.05136200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.77152842
PAW double counting = 29870.65706759 -29202.33319468
entropy T*S EENTRO = -0.04184298
eigenvalues EBANDS = -2075.98587295
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.01897600 eV
energy without entropy = -392.97713302 energy(sigma->0) = -393.00502834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3510
total energy-change (2. order) : 0.4341406E-01 (-0.1803336E-02)
number of electron 299.0000100 magnetization 0.2378868
augmentation part -4.1813649 magnetization -0.1345726
Broyden mixing:
rms(total) = 0.34360E+00 rms(broyden)= 0.34360E+00
rms(prec ) = 0.44293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0116
2.6474 2.6474 1.0168 1.0168 0.9814 0.7602 0.7602 0.4236 0.3641 0.3641
0.1454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23534.75907670
-Hartree energ DENC = -35526.61821180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.76030419
PAW double counting = 29732.97756830 -29064.63394373
entropy T*S EENTRO = -0.05421759
eigenvalues EBANDS = -2074.37176192
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.97556193 eV
energy without entropy = -392.92134435 energy(sigma->0) = -392.95748941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4500
total energy-change (2. order) : 0.8752242E-01 (-0.3101150E-01)
number of electron 299.0000100 magnetization 0.2405689
augmentation part -4.2223351 magnetization -0.1386877
Broyden mixing:
rms(total) = 0.70504E-01 rms(broyden)= 0.69729E-01
rms(prec ) = 0.87841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9664
2.6328 2.6328 1.0325 1.0325 1.0071 0.6816 0.6816 0.5619 0.4344 0.3771
0.3771 0.1455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23534.75907670
-Hartree energ DENC = -35527.08515439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.84457110
PAW double counting = 29719.88527754 -29051.54764941
entropy T*S EENTRO = -0.09130957
eigenvalues EBANDS = -2073.85847539
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.88803952 eV
energy without entropy = -392.79672995 energy(sigma->0) = -392.85760299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3537
total energy-change (2. order) :-0.3764523E-02 (-0.1098992E-02)
number of electron 299.0000100 magnetization 0.2451719
augmentation part -4.2294461 magnetization -0.1313048
Broyden mixing:
rms(total) = 0.32444E-01 rms(broyden)= 0.32234E-01
rms(prec ) = 0.36910E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9625
2.6041 2.6041 1.0454 1.0454 1.0314 0.7990 0.7990 0.6409 0.6409 0.4257
0.3657 0.3657 0.1455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23534.75907670
-Hartree energ DENC = -35526.91263142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.83152835
PAW double counting = 29719.53437322 -29051.19546026
entropy T*S EENTRO = -0.08965430
eigenvalues EBANDS = -2074.02466022
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.89180404 eV
energy without entropy = -392.80214974 energy(sigma->0) = -392.86191927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3735
total energy-change (2. order) :-0.9977621E-03 (-0.2419674E-03)
number of electron 299.0000100 magnetization 0.2497803
augmentation part -4.2278492 magnetization -0.1555339
Broyden mixing:
rms(total) = 0.29379E-01 rms(broyden)= 0.29371E-01
rms(prec ) = 0.34521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8972
2.6041 2.6041 1.0450 1.0450 1.0300 0.7986 0.7986 0.6427 0.6427 0.4259
0.3660 0.3660 0.1455 0.0472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23534.75907670
-Hartree energ DENC = -35527.02799234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.82380027
PAW double counting = 29708.74317030 -29040.40427918
entropy T*S EENTRO = -0.08921472
eigenvalues EBANDS = -2073.90298672
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.89280180 eV
energy without entropy = -392.80358708 energy(sigma->0) = -392.86306356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3465
total energy-change (2. order) :-0.5729106E-03 (-0.8179870E-04)
number of electron 299.0000100 magnetization 0.2493510
augmentation part -4.2273636 magnetization -0.1708985
Broyden mixing:
rms(total) = 0.27949E-01 rms(broyden)= 0.27947E-01
rms(prec ) = 0.34136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9585
2.6121 2.6121 1.1885 1.0378 1.0378 1.0236 0.8199 0.8199 0.6883 0.6883
0.5382 0.4281 0.3686 0.3686 0.1455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23534.75907670
-Hartree energ DENC = -35527.35459103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.82258662
PAW double counting = 29699.42499338 -29031.08631286
entropy T*S EENTRO = -0.08852629
eigenvalues EBANDS = -2073.57622512
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.89337471 eV
energy without entropy = -392.80484842 energy(sigma->0) = -392.86386595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2466
total energy-change (2. order) : 0.4603539E-04 (-0.2392670E-05)
number of electron 299.0000100 magnetization 0.2460699
augmentation part -4.2274094 magnetization -0.1711463
Broyden mixing:
rms(total) = 0.26810E-01 rms(broyden)= 0.26810E-01
rms(prec ) = 0.32597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9115
2.6169 2.6169 1.2922 1.0384 1.0384 1.0283 0.8213 0.8213 0.6855 0.6855
0.5275 0.4284 0.3687 0.3687 0.1455 0.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23534.75907670
-Hartree energ DENC = -35527.33032326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.82273647
PAW double counting = 29699.86749484 -29031.52882054
entropy T*S EENTRO = -0.08853095
eigenvalues EBANDS = -2073.60058584
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.89332868 eV
energy without entropy = -392.80479773 energy(sigma->0) = -392.86381836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2763
total energy-change (2. order) : 0.1773547E-03 (-0.8671664E-05)
number of electron 299.0000100 magnetization 0.2215386
augmentation part -4.2276551 magnetization -0.1855729
Broyden mixing:
rms(total) = 0.26730E-01 rms(broyden)= 0.26730E-01
rms(prec ) = 0.32235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0678
3.4594 2.9481 2.3926 1.1138 1.0529 1.0529 0.8888 0.8888 0.6450 0.6450
0.6244 0.6244 0.3683 0.3683 0.4277 0.5062 0.1455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23534.75907670
-Hartree energ DENC = -35527.37569771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.82688139
PAW double counting = 29702.39982748 -29034.06163216
entropy T*S EENTRO = -0.08887260
eigenvalues EBANDS = -2073.55835832
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.89315132 eV
energy without entropy = -392.80427873 energy(sigma->0) = -392.86352712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) : 0.1162724E-02 (-0.4237183E-03)
number of electron 299.0000100 magnetization 0.1795140
augmentation part -4.2280830 magnetization -0.1471027
Broyden mixing:
rms(total) = 0.31304E-01 rms(broyden)= 0.31303E-01
rms(prec ) = 0.37390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1523
4.7551 2.8015 2.5700 1.1359 1.1359 1.1268 0.9315 0.9315 0.8277 0.8277
0.6152 0.6152 0.3684 0.3684 0.4272 0.5792 0.5792 0.1455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23534.75907670
-Hartree energ DENC = -35527.37838964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.83738958
PAW double counting = 29715.46386554 -29047.12755619
entropy T*S EENTRO = -0.09145522
eigenvalues EBANDS = -2073.56054327
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.89198860 eV
energy without entropy = -392.80053337 energy(sigma->0) = -392.86150352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------