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 2024.09.16 20:06:05
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.018 0.461 0.076- 3 2.33 12 2.39 22 2.40 18 2.41
2 0.007 0.543 0.434- 43 1.67 23 2.34 4 2.34 11 2.37
3 0.271 0.463 0.195- 1 2.33 10 2.33 4 2.37 20 2.39
4 0.261 0.542 0.313- 44 1.71 2 2.34 21 2.35 3 2.37
5 0.001 0.237 0.432- 49 1.72 25 2.29 6 2.29 16 2.33
6 0.251 0.237 0.317- 50 1.72 24 2.29 5 2.29 8 2.33
7 0.001 0.310 0.063- 8 2.34 27 2.34 18 2.37
8 0.251 0.310 0.187- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.001 0.387 0.437- 10 2.34 29 2.34 11 2.36 16 2.37
10 0.251 0.387 0.313- 3 2.33 9 2.34 28 2.34 8 2.37
11 0.010 0.465 0.555- 32 2.34 9 2.36 2 2.37 13 2.38
12 0.016 0.540 0.957- 45 1.69 14 2.31 33 2.37 1 2.39
13 0.254 0.468 0.692- 11 2.38 30 2.39 19 2.45 14 2.48
14 0.239 0.551 0.815- 41 1.74 12 2.31 31 2.34 13 2.48
15 0.251 0.237 0.817- 51 1.64 34 2.29 17 2.33
16 0.001 0.310 0.563- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.251 0.310 0.687- 15 2.33 16 2.34 19 2.37
18 0.001 0.387 0.937- 19 2.34 38 2.34 7 2.37 1 2.41
19 0.251 0.387 0.813- 18 2.34 37 2.34 17 2.37 13 2.45
20 0.510 0.467 0.053- 48 2.01 3 2.39 37 2.39 22 2.40 31 2.49
21 0.515 0.544 0.435- 42 1.71 23 2.34 4 2.35 30 2.41
22 0.752 0.462 0.192- 29 2.32 23 2.32 1 2.40 20 2.40
23 0.760 0.540 0.307- 46 1.70 22 2.32 2 2.34 21 2.34
24 0.501 0.237 0.432- 6 2.29 25 2.29
25 0.751 0.237 0.317- 52 1.69 24 2.29 5 2.29 27 2.33
26 0.501 0.310 0.063- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.751 0.310 0.187- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.501 0.387 0.437- 10 2.34 29 2.34 30 2.41
29 0.751 0.387 0.313- 22 2.32 9 2.34 28 2.34 27 2.37
30 0.503 0.466 0.560- 32 2.36 13 2.39 21 2.41 28 2.41
31 0.486 0.553 0.941- 47 1.68 14 2.34 33 2.38 20 2.49
32 0.760 0.464 0.680- 11 2.34 30 2.36 33 2.43 38 2.44
33 0.753 0.530 0.843- 48 1.75 12 2.37 31 2.38 32 2.43
34 0.501 0.237 0.932- 53 1.70 35 2.29 15 2.29 26 2.33
35 0.751 0.237 0.817- 54 1.67 34 2.29 36 2.33
36 0.751 0.310 0.687- 35 2.33 16 2.34 38 2.37
37 0.501 0.387 0.937- 19 2.34 38 2.34 26 2.37 20 2.39
38 0.751 0.387 0.813- 18 2.34 37 2.34 36 2.37 32 2.44
39 0.109 0.667 0.786- 41 1.64 59 2.03 55 2.04 57 2.04
40 0.524 0.665 0.480- 42 1.63 75 1.73 58 2.04 56 2.06
41 0.186 0.610 0.743- 39 1.64 14 1.74
42 0.533 0.602 0.513- 40 1.63 21 1.71
43 0.984 0.594 0.531- 60 0.96 2 1.67
44 0.272 0.595 0.216- 61 1.02 4 1.71
45 0.027 0.592 0.056- 62 1.02 12 1.69
46 0.768 0.590 0.204- 63 1.00 23 1.70
47 0.508 0.603 0.040- 64 1.01 31 1.68
48 0.708 0.474 0.933- 65 1.00 33 1.75 20 2.01
49 0.985 0.184 0.529- 68 0.97 5 1.72
50 0.247 0.184 0.220- 69 0.98 6 1.72
51 0.181 0.177 0.791- 70 0.99 15 1.64
52 0.777 0.183 0.229- 71 0.99 25 1.69
53 0.512 0.185 0.031- 72 0.99 34 1.70
54 0.819 0.181 0.753- 73 1.00 35 1.67
55 0.260 0.700 0.922- 39 2.04
56 0.747 0.688 0.388- 40 2.06
57 0.859 0.661 0.850- 39 2.04
58 0.539 0.706 0.643- 40 2.04
59 0.090 0.718 0.641- 39 2.03
60 0.078 0.600 0.587- 43 0.96
61 0.170 0.597 0.156- 44 1.02
62 0.921 0.595 0.112- 45 1.02
63 0.665 0.597 0.148- 46 1.00
64 0.414 0.605 0.105- 47 1.01
65 0.812 0.451 0.949- 48 1.00
66 0.296 0.717 0.400- 75 0.91
67 0.306 0.658 0.331- 75 1.04
68 0.995 0.149 0.490- 49 0.97
69 0.129 0.173 0.196- 50 0.98
70 0.055 0.173 0.774- 51 0.99
71 0.695 0.178 0.160- 52 0.99
72 0.411 0.181 0.087- 53 0.99
73 0.856 0.183 0.665- 54 1.00
74 0.342 0.794 0.309-
75 0.332 0.683 0.407- 66 0.91 67 1.04 40 1.73
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)
0.018378360 0.461036700 0.075712460
0.006704330 0.542514350 0.434079850
0.271359730 0.463378580 0.194596690
0.260631470 0.541699060 0.313455690
0.000907210 0.237357110 0.432322880
0.250907210 0.237357110 0.317337480
0.000907210 0.310274470 0.062940020
0.250907210 0.310274470 0.186720340
0.000907210 0.386778600 0.436552470
0.250907210 0.386778600 0.313107890
0.009949850 0.464724630 0.555455940
0.015669860 0.540258340 0.956730570
0.253728870 0.468437780 0.691704630
0.238964770 0.550667460 0.815098600
0.250907210 0.237357110 0.817337480
0.000907210 0.310274470 0.562940020
0.250907210 0.310274470 0.686720340
0.000907210 0.386778600 0.936552470
0.250907210 0.386778600 0.813107890
0.509635260 0.467010840 0.052582680
0.514978810 0.544235250 0.434728450
0.752185510 0.462412590 0.191994360
0.760434360 0.539798040 0.307044630
0.500907210 0.237357110 0.432322880
0.750907210 0.237357110 0.317337480
0.500907210 0.310274470 0.062940020
0.750907210 0.310274470 0.186720340
0.500907210 0.386778600 0.436552470
0.750907210 0.386778600 0.313107890
0.503068760 0.465903950 0.560039620
0.485880310 0.552525260 0.941379220
0.759619410 0.464448800 0.679820720
0.753248230 0.529870520 0.843371740
0.500907210 0.237357110 0.932322880
0.750907210 0.237357110 0.817337480
0.750907210 0.310274470 0.686720340
0.500907210 0.386778600 0.936552470
0.750907210 0.386778600 0.813107890
0.108872720 0.667236900 0.786488530
0.523926350 0.665037090 0.480223560
0.185981700 0.609950310 0.743089110
0.533295870 0.602416510 0.513439250
0.983979840 0.593548200 0.530909410
0.272082230 0.594946870 0.216252550
0.026659850 0.591822250 0.055514410
0.767535020 0.590234840 0.203682660
0.508256000 0.603362760 0.040306610
0.708075670 0.474145340 0.932777950
0.985296100 0.183597440 0.529068950
0.246642320 0.183602370 0.220244310
0.180836040 0.177340510 0.791288820
0.777489270 0.182660990 0.229464030
0.512006160 0.185126210 0.030611270
0.818829010 0.180885120 0.753407700
0.259652740 0.699559980 0.921595380
0.747103170 0.687745680 0.387746290
0.858641340 0.660918570 0.850277850
0.538695990 0.705524050 0.642540120
0.089605160 0.717520540 0.641445720
0.078194820 0.600274600 0.587344510
0.170043200 0.596828150 0.155764130
0.920652300 0.594926380 0.112366530
0.665398610 0.596645570 0.147793840
0.414388200 0.605064440 0.105439980
0.811779470 0.450928350 0.948778500
0.296073390 0.716901010 0.400220100
0.305758550 0.658362760 0.331115390
0.994958540 0.149104450 0.489907460
0.128936920 0.173099010 0.195588660
0.054846830 0.172526940 0.774479440
0.695164310 0.178472010 0.159905070
0.410651970 0.180929560 0.086621360
0.855701190 0.182871620 0.664994630
0.342077810 0.794436020 0.308825910
0.331661370 0.682690260 0.406812240
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= 187
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 37
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)
0.01837836 0.46103670 0.07571246
0.00670433 0.54251435 0.43407985
0.27135973 0.46337858 0.19459669
0.26063147 0.54169906 0.31345569
0.00090721 0.23735711 0.43232288
0.25090721 0.23735711 0.31733748
0.00090721 0.31027447 0.06294002
0.25090721 0.31027447 0.18672034
0.00090721 0.38677860 0.43655247
0.25090721 0.38677860 0.31310789
0.00994985 0.46472463 0.55545594
0.01566986 0.54025834 0.95673057
0.25372887 0.46843778 0.69170463
0.23896477 0.55066746 0.81509860
0.25090721 0.23735711 0.81733748
0.00090721 0.31027447 0.56294002
0.25090721 0.31027447 0.68672034
0.00090721 0.38677860 0.93655247
0.25090721 0.38677860 0.81310789
0.50963526 0.46701084 0.05258268
0.51497881 0.54423525 0.43472845
0.75218551 0.46241259 0.19199436
0.76043436 0.53979804 0.30704463
0.50090721 0.23735711 0.43232288
0.75090721 0.23735711 0.31733748
0.50090721 0.31027447 0.06294002
0.75090721 0.31027447 0.18672034
0.50090721 0.38677860 0.43655247
0.75090721 0.38677860 0.31310789
0.50306876 0.46590395 0.56003962
0.48588031 0.55252526 0.94137922
0.75961941 0.46444880 0.67982072
0.75324823 0.52987052 0.84337174
0.50090721 0.23735711 0.93232288
0.75090721 0.23735711 0.81733748
0.75090721 0.31027447 0.68672034
0.50090721 0.38677860 0.93655247
0.75090721 0.38677860 0.81310789
0.10887272 0.66723690 0.78648853
0.52392635 0.66503709 0.48022356
0.18598170 0.60995031 0.74308911
0.53329587 0.60241651 0.51343925
0.98397984 0.59354820 0.53090941
0.27208223 0.59494687 0.21625255
0.02665985 0.59182225 0.05551441
0.76753502 0.59023484 0.20368266
0.50825600 0.60336276 0.04030661
0.70807567 0.47414534 0.93277795
0.98529610 0.18359744 0.52906895
0.24664232 0.18360237 0.22024431
0.18083604 0.17734051 0.79128882
0.77748927 0.18266099 0.22946403
0.51200616 0.18512621 0.03061127
0.81882901 0.18088512 0.75340770
0.25965274 0.69955998 0.92159538
0.74710317 0.68774568 0.38774629
0.85864134 0.66091857 0.85027785
0.53869599 0.70552405 0.64254012
0.08960516 0.71752054 0.64144572
0.07819482 0.60027460 0.58734451
0.17004320 0.59682815 0.15576413
0.92065230 0.59492638 0.11236653
0.66539861 0.59664557 0.14779384
0.41438820 0.60506444 0.10543998
0.81177947 0.45092835 0.94877850
0.29607339 0.71690101 0.40022010
0.30575855 0.65836276 0.33111539
0.99495854 0.14910445 0.48990746
0.12893692 0.17309901 0.19558866
0.05484683 0.17252694 0.77447944
0.69516431 0.17847201 0.15990507
0.41065197 0.18092956 0.08662136
0.85570119 0.18287162 0.66499463
0.34207781 0.79443602 0.30882591
0.33166137 0.68269026 0.40681224
position of ions in cartesian coordinates (Angst):
0.14083521 11.67630767 0.82051561
0.05137595 13.73982693 4.70423620
2.07945675 11.73561859 2.10889492
1.99724502 13.71917873 3.39700081
0.00695204 6.01135364 4.68519545
1.92272704 6.01135364 3.43906878
0.00695204 7.85807328 0.68209736
1.92272704 7.85807328 2.02353687
0.00695204 9.79563218 4.73103262
1.92272704 9.79563218 3.39323161
0.07624670 11.76970892 6.01962044
0.12007970 13.68269077 10.36833794
1.94434970 11.86374890 7.49618292
1.83121093 13.94631423 8.83343545
1.92272704 6.01135364 8.85769878
0.00695204 7.85807328 6.10072736
1.92272704 7.85807328 7.44216687
0.00695204 9.79563218 10.14966262
1.92272704 9.79563218 8.81186161
3.90538596 11.82760994 0.56985217
3.94633412 13.78341079 4.71126524
5.76407278 11.71115374 2.08069280
5.82728454 13.67103312 3.32752249
3.83850204 6.01135364 4.68519545
5.75427704 6.01135364 3.43906878
3.83850204 7.85807328 0.68209736
5.75427704 7.85807328 2.02353687
3.83850204 9.79563218 4.73103262
5.75427704 9.79563218 3.39323161
3.85506621 11.79957662 6.06929497
3.72334940 13.99336524 10.20197137
5.82103950 11.76272320 7.36739390
5.77221651 13.41960676 9.13983882
3.83850204 6.01135364 10.10382545
5.75427704 6.01135364 8.85769878
5.75427704 7.85807328 7.44216687
3.83850204 9.79563218 10.14966262
5.75427704 9.79563218 8.81186161
0.83430254 16.89857518 8.52338069
4.01490001 16.84286235 5.20430758
1.42519637 15.44772354 8.05304989
4.08669958 15.25692102 5.56427465
7.54033591 15.03232042 5.75360331
2.08499334 15.06774342 2.34358511
0.20429710 14.98860867 0.60162409
5.88169761 14.94840560 2.20736194
3.89481655 15.28088593 0.43681321
5.42605467 12.00829971 10.10875717
7.55042254 4.64982548 5.73365777
1.89004476 4.64995034 2.38684485
1.38576466 4.49136122 8.57540268
5.95797802 4.62610876 2.48676135
3.92355440 4.68854342 0.33174229
6.27476859 4.58113273 8.16487513
1.98974491 17.71719597 9.98756875
5.72512630 17.41798464 4.20210736
6.57985445 16.73855589 9.21468213
4.12808124 17.86824320 6.96337434
0.68665330 18.17206870 6.95151404
0.59921473 15.20267457 6.36520516
1.30305805 15.11538909 1.68805638
7.05505064 15.06722449 1.21774530
5.09901609 15.11076503 1.60168027
3.17549822 15.32398302 1.14268048
6.22074726 11.42030158 10.28215929
2.26883999 18.15637836 4.33728928
2.34305834 16.67382693 3.58838357
7.62446679 3.77624912 5.30925452
0.98805651 4.38394015 2.11964516
0.42029674 4.36945179 8.39323506
5.32711362 4.52001782 1.73293282
3.14686711 4.58225822 0.93873820
6.55732379 4.63144322 7.20671970
2.62137647 20.12004553 3.34682668
2.54155424 17.28995006 4.40873002
--------------------------------------------------------------------------------------------------------
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 1295845. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8412. kBytes
fftplans : 75476. kBytes
grid : 251919. kBytes
one-center: 460. kBytes
wavefun : 929578. 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 2357
Maximum index for augmentation-charges 4207 (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 : 3096
total energy-change (2. order) : 0.1824605E+04 (-0.1019089E+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 = 23389.19513137
-Hartree energ DENC = -34866.41399674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.12208380
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.01408343
eigenvalues EBANDS = -346.14689716
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1824.60517237 eV
energy without entropy = 1824.61925580 energy(sigma->0) = 1824.60986685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3952
total energy-change (2. order) :-0.1933733E+04 (-0.1859184E+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 = 23389.19513137
-Hartree energ DENC = -34866.41399674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.12208380
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.01651841
eigenvalues EBANDS = -2279.87773425
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.12809970 eV
energy without entropy = -109.11158129 energy(sigma->0) = -109.12259356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3448
total energy-change (2. order) :-0.2972266E+03 (-0.2935374E+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 = 23389.19513137
-Hartree energ DENC = -34866.41399674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.12208380
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.07330890
eigenvalues EBANDS = -2577.04755355
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.35470948 eV
energy without entropy = -406.28140058 energy(sigma->0) = -406.33027318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3696
total energy-change (2. order) :-0.1347662E+02 (-0.1341664E+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 = 23389.19513137
-Hartree energ DENC = -34866.41399674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.12208380
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.08148895
eigenvalues EBANDS = -2590.51599447
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -419.83133045 eV
energy without entropy = -419.74984150 energy(sigma->0) = -419.80416747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) :-0.4917494E+00 (-0.4914790E+00)
number of electron 298.9999940 magnetization 0.4611248
augmentation part -2.2822856 magnetization -0.1603562
Broyden mixing:
rms(total) = 0.40755E+01 rms(broyden)= 0.40730E+01
rms(prec ) = 0.42325E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.19513137
-Hartree energ DENC = -34866.41399674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.12208380
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.08152235
eigenvalues EBANDS = -2591.00771048
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.32307987 eV
energy without entropy = -420.24155752 energy(sigma->0) = -420.29590575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3832
total energy-change (2. order) : 0.2553823E+02 (-0.1385778E+02)
number of electron 298.9999952 magnetization 0.4354822
augmentation part -3.9210045 magnetization 0.2513200
Broyden mixing:
rms(total) = 0.25361E+01 rms(broyden)= 0.25354E+01
rms(prec ) = 0.26102E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9955
0.9955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.19513137
-Hartree energ DENC = -35191.64887886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.86284851
PAW double counting = 16567.18676820 -15897.12273880
entropy T*S EENTRO = 0.00541286
eigenvalues EBANDS = -2256.46901292
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.78484576 eV
energy without entropy = -394.79025861 energy(sigma->0) = -394.78665004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) :-0.5964497E+00 (-0.2070229E+01)
number of electron 298.9999950 magnetization 0.4214006
augmentation part -4.3729807 magnetization 0.1176489
Broyden mixing:
rms(total) = 0.13545E+01 rms(broyden)= 0.13541E+01
rms(prec ) = 0.14404E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0429
0.8581 1.2278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.19513137
-Hartree energ DENC = -35298.32134250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 200.40599560
PAW double counting = 23403.96099672 -22735.03019043
entropy T*S EENTRO = -0.04699464
eigenvalues EBANDS = -2153.75051551
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.38129549 eV
energy without entropy = -395.33430085 energy(sigma->0) = -395.36563061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3576
total energy-change (2. order) : 0.1505704E+01 (-0.6491676E+00)
number of electron 298.9999954 magnetization 0.3937727
augmentation part -4.3745910 magnetization 0.2866023
Broyden mixing:
rms(total) = 0.90303E+00 rms(broyden)= 0.90278E+00
rms(prec ) = 0.10384E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0383
1.5258 1.0534 0.5357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.19513137
-Hartree energ DENC = -35292.39520057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.43135118
PAW double counting = 26639.77461368 -25970.97668336
entropy T*S EENTRO = 0.01345224
eigenvalues EBANDS = -2160.12387971
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.87559128 eV
energy without entropy = -393.88904352 energy(sigma->0) = -393.88007536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3512
total energy-change (2. order) : 0.3887588E-01 (-0.2030931E+01)
number of electron 298.9999949 magnetization 0.3685034
augmentation part -4.1934789 magnetization 0.0864205
Broyden mixing:
rms(total) = 0.59150E+00 rms(broyden)= 0.59117E+00
rms(prec ) = 0.70917E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1571
2.2581 0.9842 0.9842 0.4019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.19513137
-Hartree energ DENC = -35327.29316257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.73466393
PAW double counting = 28384.08505920 -27715.52983850
entropy T*S EENTRO = -0.04748047
eigenvalues EBANDS = -2126.18671226
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.83671539 eV
energy without entropy = -393.78923493 energy(sigma->0) = -393.82088857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.8851398E+00 (-0.1351989E+00)
number of electron 298.9999953 magnetization 0.3547675
augmentation part -4.2279329 magnetization 0.2286843
Broyden mixing:
rms(total) = 0.57968E+00 rms(broyden)= 0.57933E+00
rms(prec ) = 0.72549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1371
2.4591 1.0853 1.0853 0.7129 0.3429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.19513137
-Hartree energ DENC = -35346.86285394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.38605578
PAW double counting = 30267.65853726 -29599.41812333
entropy T*S EENTRO = 0.03485720
eigenvalues EBANDS = -2108.15080384
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.95157561 eV
energy without entropy = -392.98643281 energy(sigma->0) = -392.96319468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3512
total energy-change (2. order) :-0.2133893E+00 (-0.1209580E+01)
number of electron 298.9999950 magnetization 0.3470459
augmentation part -4.1579627 magnetization 0.0194134
Broyden mixing:
rms(total) = 0.42775E+00 rms(broyden)= 0.42734E+00
rms(prec ) = 0.53758E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0492
2.5116 1.1654 1.1654 0.7789 0.4212 0.2528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.19513137
-Hartree energ DENC = -35372.34111115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.80100418
PAW double counting = 30339.42465040 -29671.25938158
entropy T*S EENTRO = -0.05217880
eigenvalues EBANDS = -2083.13870328
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.16496495 eV
energy without entropy = -393.11278615 energy(sigma->0) = -393.14757202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3496
total energy-change (2. order) : 0.2356034E+00 (-0.2535207E-01)
number of electron 298.9999950 magnetization 0.3426583
augmentation part -4.1728178 magnetization -0.0442755
Broyden mixing:
rms(total) = 0.43365E+00 rms(broyden)= 0.43363E+00
rms(prec ) = 0.55199E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0010
2.5813 1.2370 1.2370 0.8260 0.3461 0.3897 0.3897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.19513137
-Hartree energ DENC = -35368.63751158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.04945826
PAW double counting = 30286.15514665 -29617.98772253
entropy T*S EENTRO = -0.03932460
eigenvalues EBANDS = -2086.87016306
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.92936159 eV
energy without entropy = -392.89003699 energy(sigma->0) = -392.91625339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3616
total energy-change (2. order) : 0.2050937E+00 (-0.1175169E+00)
number of electron 298.9999952 magnetization 0.3360808
augmentation part -4.2398753 magnetization 0.0984429
Broyden mixing:
rms(total) = 0.15747E+00 rms(broyden)= 0.15698E+00
rms(prec ) = 0.18069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9495
2.5820 1.6717 0.9741 0.9741 0.4294 0.4294 0.2677 0.2677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.19513137
-Hartree energ DENC = -35365.55948028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.15892948
PAW double counting = 30201.28819683 -29533.09300338
entropy T*S EENTRO = -0.09871788
eigenvalues EBANDS = -2089.82094791
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.72426787 eV
energy without entropy = -392.62554999 energy(sigma->0) = -392.69136191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3328
total energy-change (2. order) :-0.2510087E-01 (-0.7728317E-02)
number of electron 298.9999952 magnetization 0.3474812
augmentation part -4.2493102 magnetization 0.6372353
Broyden mixing:
rms(total) = 0.31018E+00 rms(broyden)= 0.31010E+00
rms(prec ) = 0.31792E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9236
2.5843 1.8053 0.9524 0.8661 0.8661 0.3899 0.3524 0.3524 0.1436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.19513137
-Hartree energ DENC = -35365.55160468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.11496925
PAW double counting = 30047.01351665 -29378.78368180
entropy T*S EENTRO = -0.06687305
eigenvalues EBANDS = -2089.87645038
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.74936874 eV
energy without entropy = -392.68249569 energy(sigma->0) = -392.72707772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) : 0.3545804E-02 (-0.6348609E-01)
number of electron 298.9999951 magnetization 0.3629616
augmentation part -4.2212887 magnetization -0.4569843
Broyden mixing:
rms(total) = 0.19734E+00 rms(broyden)= 0.19702E+00
rms(prec ) = 0.23314E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9592
2.3907 2.3907 1.0130 1.0130 0.9826 0.6123 0.3891 0.3396 0.3396 0.1213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.19513137
-Hartree energ DENC = -35366.51726135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.02877271
PAW double counting = 29972.03313355 -29303.78279957
entropy T*S EENTRO = -0.09579588
eigenvalues EBANDS = -2088.81262766
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.74582294 eV
energy without entropy = -392.65002705 energy(sigma->0) = -392.71389097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3424
total energy-change (2. order) :-0.8831683E-02 (-0.2806928E-01)
number of electron 298.9999952 magnetization 0.3828833
augmentation part -4.2312346 magnetization -0.7101427
Broyden mixing:
rms(total) = 0.23136E+00 rms(broyden)= 0.23126E+00
rms(prec ) = 0.24823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9788
2.3618 2.3618 1.2389 1.1009 1.1009 0.7137 0.7137 0.3945 0.3315 0.3315
0.1171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.19513137
-Hartree energ DENC = -35363.56368025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.87842763
PAW double counting = 29749.68875489 -29081.38474647
entropy T*S EENTRO = -0.08038414
eigenvalues EBANDS = -2091.69378155
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.75465462 eV
energy without entropy = -392.67427047 energy(sigma->0) = -392.72785990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3472
total energy-change (2. order) :-0.3119378E-03 (-0.4299869E-01)
number of electron 298.9999951 magnetization 0.3998610
augmentation part -4.1975313 magnetization -0.5412920
Broyden mixing:
rms(total) = 0.19812E+00 rms(broyden)= 0.19800E+00
rms(prec ) = 0.25113E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9404
2.3346 2.3346 1.4758 1.1051 1.1051 0.7374 0.7374 0.3915 0.3373 0.3373
0.2718 0.1171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.19513137
-Hartree energ DENC = -35367.05927620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.87550176
PAW double counting = 29663.01784444 -28994.71499603
entropy T*S EENTRO = -0.08466807
eigenvalues EBANDS = -2088.19012772
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.75496656 eV
energy without entropy = -392.67029848 energy(sigma->0) = -392.72674387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3320
total energy-change (2. order) : 0.9553489E-02 (-0.1400582E-02)
number of electron 298.9999951 magnetization 0.3991109
augmentation part -4.1987757 magnetization -0.5632786
Broyden mixing:
rms(total) = 0.13915E+00 rms(broyden)= 0.13915E+00
rms(prec ) = 0.17678E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9153
2.3761 2.3761 1.4129 1.0994 1.0994 0.7402 0.7402 0.4271 0.3998 0.3309
0.3309 0.4492 0.1171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.19513137
-Hartree energ DENC = -35367.10601524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.89383109
PAW double counting = 29652.12335389 -28983.82334829
entropy T*S EENTRO = -0.08846796
eigenvalues EBANDS = -2088.14552184
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.74541307 eV
energy without entropy = -392.65694511 energy(sigma->0) = -392.71592375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) :-0.1687355E-03 (-0.3561430E-04)
number of electron 298.9999951 magnetization 0.3953558
augmentation part -4.1985853 magnetization -0.5667746
Broyden mixing:
rms(total) = 0.13729E+00 rms(broyden)= 0.13729E+00
rms(prec ) = 0.17426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8589
2.3273 2.3273 1.4916 1.1013 1.1013 0.5276 0.7393 0.7393 0.4031 0.4031
0.3311 0.3311 0.1171 0.0836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.19513137
-Hartree energ DENC = -35367.06940266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.89259778
PAW double counting = 29651.55123165 -28983.25094033
entropy T*S EENTRO = -0.08876011
eigenvalues EBANDS = -2088.18106341
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.74558180 eV
energy without entropy = -392.65682169 energy(sigma->0) = -392.71599510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3248
total energy-change (2. order) : 0.3912198E-02 (-0.9269163E-04)
number of electron 298.9999951 magnetization 0.3772067
augmentation part -4.2013817 magnetization -0.5612424
Broyden mixing:
rms(total) = 0.11057E+00 rms(broyden)= 0.11057E+00
rms(prec ) = 0.13941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9122
2.2645 2.2645 1.4950 1.7306 1.0853 1.0853 0.7589 0.7589 0.4996 0.3955
0.3300 0.3300 0.2841 0.2841 0.1171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.19513137
-Hartree energ DENC = -35366.85133454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.89556656
PAW double counting = 29656.45723068 -28988.15836179
entropy T*S EENTRO = -0.09155634
eigenvalues EBANDS = -2088.39396944
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.74166960 eV
energy without entropy = -392.65011326 energy(sigma->0) = -392.71115082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3392
total energy-change (2. order) : 0.3292773E-02 (-0.2111283E-03)
number of electron 298.9999951 magnetization 0.3300292
augmentation part -4.2048241 magnetization -0.5344646
Broyden mixing:
rms(total) = 0.84504E-01 rms(broyden)= 0.84500E-01
rms(prec ) = 0.10599E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9894
2.8245 2.4003 2.4003 1.5556 1.0797 1.0797 0.7552 0.7552 0.5263 0.5263
0.3944 0.3830 0.3830 0.3253 0.3253 0.1171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.19513137
-Hartree energ DENC = -35366.61490314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.88892292
PAW double counting = 29645.14502634 -28976.84647284
entropy T*S EENTRO = -0.09547498
eigenvalues EBANDS = -2088.61623040
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.73837683 eV
energy without entropy = -392.64290185 energy(sigma->0) = -392.70655184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3504
total energy-change (2. order) :-0.8512924E-02 (-0.2516951E-02)
number of electron 298.9999951 magnetization 0.2386539
augmentation part -4.1995387 magnetization -0.4478708
Broyden mixing:
rms(total) = 0.16316E+00 rms(broyden)= 0.16315E+00
rms(prec ) = 0.20993E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1411
5.0703 2.3330 2.0572 1.8383 1.0304 1.0304 1.0570 1.0570 0.7542 0.7542
0.5661 0.3952 0.3288 0.3288 0.3401 0.3401 0.1171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.19513137
-Hartree energ DENC = -35367.27098094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.88097625
PAW double counting = 29623.63212950 -28955.33717408
entropy T*S EENTRO = -0.09468494
eigenvalues EBANDS = -2087.95791082
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.74688975 eV
energy without entropy = -392.65220482 energy(sigma->0) = -392.71532811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) : 0.1600755E-02 (-0.2622880E-02)
number of electron 298.9999951 magnetization 0.2058116
augmentation part -4.2013619 magnetization -0.1992189
Broyden mixing:
rms(total) = 0.17627E+00 rms(broyden)= 0.17627E+00
rms(prec ) = 0.22478E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1407
5.0490 2.3628 2.3628 1.7409 1.2397 1.2397 1.0542 1.0542 0.7397 0.7397
0.6051 0.4901 0.3950 0.3284 0.3284 0.3431 0.3431 0.1171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.19513137
-Hartree energ DENC = -35367.01854914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.89104692
PAW double counting = 29652.54756317 -28984.26417495
entropy T*S EENTRO = -0.10138512
eigenvalues EBANDS = -2088.20054515
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.74528900 eV
energy without entropy = -392.64390388 energy(sigma->0) = -392.71149396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) : 0.6173233E-02 (-0.7949324E-03)
number of electron 298.9999951 magnetization 0.1881952
augmentation part -4.2067680 magnetization -0.1331613
Broyden mixing:
rms(total) = 0.14550E+00 rms(broyden)= 0.14550E+00
rms(prec ) = 0.18387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1442
5.0734 2.4091 2.4091 1.6135 1.4087 1.4087 1.0709 1.0709 0.7076 0.7076
0.7046 0.7046 0.5954 0.3950 0.3284 0.3284 0.3438 0.3438 0.1171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.19513137
-Hartree energ DENC = -35367.27282164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.90664838
PAW double counting = 29649.83260875 -28981.55164527
entropy T*S EENTRO = -0.10478949
eigenvalues EBANDS = -2087.94987176
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.73911577 eV
energy without entropy = -392.63432627 energy(sigma->0) = -392.70418594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3832
total energy-change (2. order) : 0.8863733E-02 (-0.5282586E-02)
number of electron 298.9999951 magnetization 0.1249830
augmentation part -4.2209501 magnetization -0.1530033
Broyden mixing:
rms(total) = 0.40010E-01 rms(broyden)= 0.39828E-01
rms(prec ) = 0.41809E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1715
5.5089 2.4226 2.4226 1.6858 1.4707 1.4707 1.0707 1.0707 0.9213 0.9213
0.7361 0.7361 0.6347 0.1171 0.5014 0.3950 0.3433 0.3433 0.3284 0.3284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.19513137
-Hartree energ DENC = -35366.68936297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.92583743
PAW double counting = 29664.26768951 -28995.98794253
entropy T*S EENTRO = -0.10700232
eigenvalues EBANDS = -2088.54022642
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.73025203 eV
energy without entropy = -392.62324971 energy(sigma->0) = -392.69458459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3352
total energy-change (2. order) :-0.4260961E-02 (-0.2200233E-02)
number of electron 298.9999951 magnetization 0.1257134
augmentation part -4.2184505 magnetization -0.0084419
Broyden mixing:
rms(total) = 0.48313E-01 rms(broyden)= 0.48310E-01
rms(prec ) = 0.54788E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1532
5.4747 2.3087 2.3087 1.9883 1.5049 1.5049 1.0398 1.0398 1.0745 1.0745
0.7418 0.7418 0.6345 0.1171 0.4620 0.4620 0.3952 0.3436 0.3436 0.3284
0.3284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.19513137
-Hartree energ DENC = -35367.37501454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.93581884
PAW double counting = 29660.13074347 -28991.85480271
entropy T*S EENTRO = -0.10629061
eigenvalues EBANDS = -2087.86572273
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.73451300 eV
energy without entropy = -392.62822239 energy(sigma->0) = -392.69908279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3504
total energy-change (2. order) :-0.1158111E-02 (-0.1471189E-03)
number of electron 298.9999951 magnetization 0.1308958
augmentation part -4.2179472 magnetization -0.0327459
Broyden mixing:
rms(total) = 0.50999E-01 rms(broyden)= 0.50997E-01
rms(prec ) = 0.58640E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1376
5.4583 2.2512 2.1912 2.1912 1.5930 1.5930 1.0677 1.0677 1.0905 1.0905
0.7400 0.7400 0.1171 0.6448 0.4771 0.4771 0.4991 0.3951 0.3284 0.3284
0.3434 0.3434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.19513137
-Hartree energ DENC = -35367.65494652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.93393121
PAW double counting = 29657.45993086 -28989.18266212
entropy T*S EENTRO = -0.10436755
eigenvalues EBANDS = -2087.58831225
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.73567111 eV
energy without entropy = -392.63130356 energy(sigma->0) = -392.70088192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.2322770E-03 (-0.1320063E-03)
number of electron 298.9999951 magnetization 0.1328049
augmentation part -4.2192178 magnetization -0.0212146
Broyden mixing:
rms(total) = 0.33861E-01 rms(broyden)= 0.33854E-01
rms(prec ) = 0.35668E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0991
5.4632 2.2413 2.2143 2.2143 1.5523 1.5523 1.0566 1.0566 1.0858 1.0858
0.7431 0.7431 0.6420 0.4864 0.4864 0.5048 0.3951 0.3284 0.3284 0.3435
0.3435 0.1171 0.2957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.19513137
-Hartree energ DENC = -35367.82358812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.93818378
PAW double counting = 29655.15133139 -28986.87265627
entropy T*S EENTRO = -0.10227537
eigenvalues EBANDS = -2087.42718950
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.73543883 eV
energy without entropy = -392.63316346 energy(sigma->0) = -392.70134704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) :-0.1292103E-02 (-0.3191751E-03)
number of electron 298.9999951 magnetization 0.1446584
augmentation part -4.2177666 magnetization -0.0154987
Broyden mixing:
rms(total) = 0.30740E-01 rms(broyden)= 0.30739E-01
rms(prec ) = 0.34136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1739
5.4513 2.2454 2.2454 2.2150 2.2150 1.5569 1.2767 1.2767 1.0813 1.0813
0.9675 0.9675 0.7510 0.7510 0.1171 0.6448 0.5338 0.5338 0.5233 0.3951
0.3284 0.3284 0.3436 0.3436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.19513137
-Hartree energ DENC = -35368.22099217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.93897185
PAW double counting = 29645.11980254 -28976.83746838
entropy T*S EENTRO = -0.09902274
eigenvalues EBANDS = -2087.03877730
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.73673093 eV
energy without entropy = -392.63770819 energy(sigma->0) = -392.70372335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) :-0.1707824E-02 (-0.6205190E-03)
number of electron 298.9999952 magnetization 0.1334265
augmentation part -4.2189394 magnetization -0.1016287
Broyden mixing:
rms(total) = 0.27161E-01 rms(broyden)= 0.27145E-01
rms(prec ) = 0.31409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2632
5.5749 3.3801 3.3801 2.4095 2.0340 1.4058 1.4058 1.6334 1.0257 1.0257
1.0560 1.0560 0.1171 0.7467 0.7467 0.5523 0.5523 0.6222 0.5576 0.5576
0.3951 0.3284 0.3284 0.3436 0.3436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.19513137
-Hartree energ DENC = -35368.39308311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.94382041
PAW double counting = 29642.45485407 -28974.16687882
entropy T*S EENTRO = -0.09312899
eigenvalues EBANDS = -2086.88477758
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.73843876 eV
energy without entropy = -392.64530976 energy(sigma->0) = -392.70739576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3296
total energy-change (2. order) : 0.1673282E-02 (-0.1829438E-02)
number of electron 298.9999951 magnetization 0.1485043
augmentation part -4.2142874 magnetization -0.0496731
Broyden mixing:
rms(total) = 0.24316E-01 rms(broyden)= 0.24305E-01
rms(prec ) = 0.29166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4079
5.6008 5.2969 5.2969 2.6375 1.8827 1.8827 1.4586 1.4586 1.0446 1.0446
0.9709 0.9709 0.7800 0.7800 0.1171 0.7326 0.7326 0.6290 0.5358 0.5073
0.5073 0.3951 0.3284 0.3284 0.3436 0.3436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23389.19513137
-Hartree energ DENC = -35369.21019531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.95953147
PAW double counting = 29639.47429049 -28971.18482712
entropy T*S EENTRO = -0.08621697
eigenvalues EBANDS = -2086.09010329
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.73676547 eV
energy without entropy = -392.65054850 energy(sigma->0) = -392.70802648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------