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 20:06:06
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 0.019 0.461 0.075- 3 2.33 12 2.39 22 2.40 18 2.41
2 0.008 0.543 0.434- 43 1.67 23 2.34 4 2.35 11 2.37
3 0.273 0.464 0.194- 1 2.33 10 2.33 4 2.37 20 2.39
4 0.262 0.542 0.313- 44 1.71 2 2.35 21 2.36 3 2.37
5 0.002 0.238 0.432- 49 1.72 25 2.29 6 2.29 16 2.33
6 0.252 0.238 0.317- 50 1.72 24 2.29 5 2.29 8 2.33
7 0.002 0.311 0.063- 8 2.34 27 2.34 18 2.37
8 0.252 0.311 0.187- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.002 0.387 0.436- 10 2.34 29 2.34 11 2.36 16 2.37
10 0.252 0.387 0.313- 3 2.33 9 2.34 28 2.34 8 2.37
11 0.011 0.465 0.555- 32 2.35 9 2.36 2 2.37 13 2.38
12 0.016 0.541 0.957- 45 1.69 14 2.32 33 2.37 1 2.39
13 0.255 0.469 0.692- 11 2.38 30 2.39 19 2.45 14 2.48
14 0.239 0.551 0.814- 41 1.72 12 2.32 31 2.34 13 2.48
15 0.252 0.238 0.817- 51 1.64 34 2.29 17 2.33
16 0.002 0.311 0.563- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.252 0.311 0.687- 15 2.33 16 2.34 19 2.37
18 0.002 0.387 0.936- 19 2.34 38 2.34 7 2.37 1 2.41
19 0.252 0.387 0.813- 18 2.34 37 2.34 17 2.37 13 2.45
20 0.511 0.467 0.052- 48 2.00 37 2.39 3 2.39 22 2.40 31 2.49
21 0.517 0.545 0.436- 42 1.69 23 2.34 4 2.36 30 2.41
22 0.753 0.463 0.192- 29 2.32 23 2.32 1 2.40 20 2.40
23 0.762 0.540 0.307- 46 1.69 22 2.32 2 2.34 21 2.34
24 0.502 0.238 0.432- 6 2.29 25 2.29
25 0.752 0.238 0.317- 52 1.69 24 2.29 5 2.29 27 2.33
26 0.502 0.311 0.063- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.752 0.311 0.187- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.502 0.387 0.436- 10 2.34 29 2.34 30 2.41
29 0.752 0.387 0.313- 22 2.32 9 2.34 28 2.34 27 2.37
30 0.504 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 0.761 0.465 0.680- 11 2.35 30 2.36 33 2.43 38 2.44
33 0.754 0.530 0.843- 48 1.75 12 2.37 31 2.38 32 2.43
34 0.502 0.238 0.932- 53 1.70 35 2.29 15 2.29 26 2.33
35 0.752 0.238 0.817- 54 1.67 34 2.29 36 2.33
36 0.752 0.311 0.687- 35 2.33 16 2.34 38 2.37
37 0.502 0.387 0.936- 19 2.34 38 2.34 26 2.37 20 2.39
38 0.752 0.387 0.813- 18 2.34 37 2.34 36 2.37 32 2.44
39 0.108 0.668 0.787- 41 1.66 59 2.02 55 2.03 57 2.04
40 0.518 0.666 0.478- 42 1.67 75 1.73 58 2.02 56 2.06
41 0.184 0.610 0.743- 39 1.66 14 1.72
42 0.540 0.602 0.514- 40 1.67 21 1.69
43 0.986 0.594 0.531- 60 0.94 2 1.67
44 0.274 0.594 0.214- 61 1.03 4 1.71
45 0.028 0.592 0.055- 62 1.02 12 1.69
46 0.769 0.590 0.203- 63 1.00 23 1.69
47 0.510 0.604 0.040- 64 1.01 31 1.68
48 0.709 0.475 0.933- 65 1.00 33 1.75 20 2.00
49 0.986 0.184 0.529- 68 0.97 5 1.72
50 0.247 0.184 0.219- 69 0.98 6 1.72
51 0.182 0.178 0.791- 70 0.99 15 1.64
52 0.780 0.183 0.229- 71 0.99 25 1.69
53 0.513 0.185 0.031- 72 0.99 34 1.70
54 0.820 0.181 0.753- 73 1.00 35 1.67
55 0.260 0.700 0.922- 39 2.03
56 0.738 0.688 0.383- 40 2.06
57 0.858 0.661 0.851- 39 2.04
58 0.536 0.705 0.639- 40 2.02
59 0.087 0.718 0.642- 39 2.02
60 0.078 0.600 0.587- 43 0.94
61 0.171 0.597 0.155- 44 1.03
62 0.922 0.595 0.112- 45 1.02
63 0.667 0.597 0.148- 46 1.00
64 0.416 0.606 0.105- 47 1.01
65 0.812 0.451 0.948- 48 1.00
66 0.272 0.714 0.408- 75 0.93
67 0.305 0.658 0.331- 75 1.02
68 0.996 0.149 0.490- 49 0.97
69 0.129 0.174 0.195- 50 0.98
70 0.056 0.173 0.774- 51 0.99
71 0.697 0.179 0.160- 52 0.99
72 0.412 0.181 0.086- 53 0.99
73 0.857 0.183 0.665- 54 1.00
74 0.324 0.780 0.325-
75 0.320 0.680 0.409- 66 0.93 67 1.02 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)
0.019385310 0.461284540 0.075354780
0.008341560 0.543100330 0.434057580
0.272910370 0.463531740 0.194166040
0.262412190 0.541846960 0.312810770
0.001814410 0.237601720 0.432153050
0.251814410 0.237601720 0.317167650
0.001814410 0.310519080 0.062770190
0.251814410 0.310519080 0.186550510
0.001814410 0.387023210 0.436382640
0.251814410 0.387023210 0.312938060
0.010904920 0.465071870 0.555243480
0.016486980 0.540615760 0.956708340
0.254613770 0.468825570 0.691669650
0.239152530 0.551327020 0.814429040
0.251814410 0.237601720 0.817167650
0.001814410 0.310519080 0.562770190
0.251814410 0.310519080 0.686550510
0.001814410 0.387023210 0.936382640
0.251814410 0.387023210 0.812938060
0.511125150 0.467406860 0.051632300
0.517214960 0.544711240 0.435604970
0.753216540 0.462704970 0.191913470
0.762386270 0.540139660 0.306657120
0.501814410 0.237601720 0.432153050
0.751814410 0.237601720 0.317167650
0.501814410 0.310519080 0.062770190
0.751814410 0.310519080 0.186550510
0.501814410 0.387023210 0.436382640
0.751814410 0.387023210 0.312938060
0.504120650 0.466054060 0.559914000
0.486450780 0.553194950 0.941077510
0.760663820 0.464856820 0.679949230
0.753841850 0.530424190 0.843244630
0.501814410 0.237601720 0.932153050
0.751814410 0.237601720 0.817167650
0.751814410 0.310519080 0.686550510
0.501814410 0.387023210 0.936382640
0.751814410 0.387023210 0.812938060
0.107881590 0.668228650 0.786935000
0.517635000 0.665557940 0.477528710
0.184419850 0.609871800 0.743049670
0.540126330 0.602026750 0.514446250
0.986144770 0.594150790 0.530870730
0.274359740 0.594349340 0.214106720
0.027742840 0.592044710 0.055247930
0.769422720 0.590215390 0.203021160
0.509952820 0.603578250 0.040165390
0.708806060 0.474560540 0.932810290
0.986309540 0.183854140 0.528874130
0.247029900 0.184085070 0.219438120
0.181789790 0.177662800 0.790891640
0.779509210 0.183030430 0.228942110
0.513068560 0.185477760 0.030562550
0.820210110 0.181255970 0.753173460
0.259873980 0.699654620 0.921683820
0.738047210 0.688201320 0.382697210
0.858346450 0.661229240 0.850990470
0.535662890 0.705064890 0.639470000
0.087459040 0.718090380 0.641999360
0.077960670 0.600350260 0.587084510
0.170580660 0.596899280 0.154733860
0.921567690 0.595414170 0.112224320
0.666876550 0.597282370 0.148094190
0.415614790 0.605610410 0.104978240
0.812285150 0.451225220 0.948252890
0.272392750 0.713573730 0.408449340
0.304867770 0.657550920 0.331130750
0.996479280 0.149346210 0.489974440
0.129218060 0.173633330 0.195042220
0.055918800 0.172688250 0.773883100
0.696967220 0.178631300 0.159553560
0.411513810 0.181178790 0.086388440
0.856620610 0.183151480 0.664572240
0.324285780 0.779570340 0.324754290
0.319915240 0.679947360 0.409116100
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)
0.01938531 0.46128454 0.07535478
0.00834156 0.54310033 0.43405758
0.27291037 0.46353174 0.19416604
0.26241219 0.54184696 0.31281077
0.00181441 0.23760172 0.43215305
0.25181441 0.23760172 0.31716765
0.00181441 0.31051908 0.06277019
0.25181441 0.31051908 0.18655051
0.00181441 0.38702321 0.43638264
0.25181441 0.38702321 0.31293806
0.01090492 0.46507187 0.55524348
0.01648698 0.54061576 0.95670834
0.25461377 0.46882557 0.69166965
0.23915253 0.55132702 0.81442904
0.25181441 0.23760172 0.81716765
0.00181441 0.31051908 0.56277019
0.25181441 0.31051908 0.68655051
0.00181441 0.38702321 0.93638264
0.25181441 0.38702321 0.81293806
0.51112515 0.46740686 0.05163230
0.51721496 0.54471124 0.43560497
0.75321654 0.46270497 0.19191347
0.76238627 0.54013966 0.30665712
0.50181441 0.23760172 0.43215305
0.75181441 0.23760172 0.31716765
0.50181441 0.31051908 0.06277019
0.75181441 0.31051908 0.18655051
0.50181441 0.38702321 0.43638264
0.75181441 0.38702321 0.31293806
0.50412065 0.46605406 0.55991400
0.48645078 0.55319495 0.94107751
0.76066382 0.46485682 0.67994923
0.75384185 0.53042419 0.84324463
0.50181441 0.23760172 0.93215305
0.75181441 0.23760172 0.81716765
0.75181441 0.31051908 0.68655051
0.50181441 0.38702321 0.93638264
0.75181441 0.38702321 0.81293806
0.10788159 0.66822865 0.78693500
0.51763500 0.66555794 0.47752871
0.18441985 0.60987180 0.74304967
0.54012633 0.60202675 0.51444625
0.98614477 0.59415079 0.53087073
0.27435974 0.59434934 0.21410672
0.02774284 0.59204471 0.05524793
0.76942272 0.59021539 0.20302116
0.50995282 0.60357825 0.04016539
0.70880606 0.47456054 0.93281029
0.98630954 0.18385414 0.52887413
0.24702990 0.18408507 0.21943812
0.18178979 0.17766280 0.79089164
0.77950921 0.18303043 0.22894211
0.51306856 0.18547776 0.03056255
0.82021011 0.18125597 0.75317346
0.25987398 0.69965462 0.92168382
0.73804721 0.68820132 0.38269721
0.85834645 0.66122924 0.85099047
0.53566289 0.70506489 0.63947000
0.08745904 0.71809038 0.64199936
0.07796067 0.60035026 0.58708451
0.17058066 0.59689928 0.15473386
0.92156769 0.59541417 0.11222432
0.66687655 0.59728237 0.14809419
0.41561479 0.60561041 0.10497824
0.81228515 0.45122522 0.94825289
0.27239275 0.71357373 0.40844934
0.30486777 0.65755092 0.33113075
0.99647928 0.14934621 0.48997444
0.12921806 0.17363333 0.19504222
0.05591880 0.17268825 0.77388310
0.69696722 0.17863130 0.15955356
0.41151381 0.18117879 0.08638844
0.85662061 0.18315148 0.66457224
0.32428578 0.77957034 0.32475429
0.31991524 0.67994736 0.40911610
position of ions in cartesian coordinates (Angst):
0.14855157 11.68258452 0.81663934
0.06392221 13.75466758 4.70399485
2.09133946 11.73949755 2.10422786
2.01089085 13.72292448 3.39001165
0.01390401 6.01754868 4.68335496
1.92967901 6.01754868 3.43722829
0.01390401 7.86426832 0.68025687
1.92967901 7.86426832 2.02169638
0.01390401 9.80182722 4.72919213
1.92967901 9.80182722 3.39139112
0.08356549 11.77850319 6.01731796
0.12634138 13.69174286 10.36809702
1.95113078 11.87357015 7.49580383
1.83264975 13.96301837 8.82617926
1.92967901 6.01754868 8.85585829
0.01390401 7.86426832 6.09888687
1.92967901 7.86426832 7.44032638
0.01390401 9.80182722 10.14782213
1.92967901 9.80182722 8.81002112
3.91680314 11.83763962 0.55955266
3.96346996 13.79546581 4.72076432
5.77197367 11.71855861 2.07981617
5.84224223 13.67968506 3.32332294
3.84545401 6.01754868 4.68335496
5.76122901 6.01754868 3.43722829
3.84545401 7.86426832 0.68025687
5.76122901 7.86426832 2.02169638
3.84545401 9.80182722 4.72919213
5.76122901 9.80182722 3.39139112
3.86312695 11.80337833 6.06793360
3.72772097 14.01032594 10.19870166
5.82904292 11.77305679 7.36878659
5.77676548 13.43362912 9.13846130
3.84545401 6.01754868 10.10198496
5.76122901 6.01754868 8.85585829
5.76122901 7.86426832 7.44032638
3.84545401 9.80182722 10.14782213
5.76122901 9.80182722 8.81002112
0.82670741 16.92369244 8.52821920
3.96668877 16.85605350 5.17510279
1.41322775 15.44573518 8.05262247
4.13904208 15.24704988 5.57518777
7.55692599 15.04758174 5.75318413
2.10244612 15.05261025 2.32033019
0.21259616 14.99424273 0.59873618
5.89616325 14.94791301 2.20019310
3.90781945 15.28634348 0.43528277
5.43165172 12.01881515 10.10910764
7.55818864 4.65632672 5.73154645
1.89301483 4.66217530 2.37810796
1.39307334 4.49952361 8.57109833
5.97345703 4.63546528 2.48110517
3.93169568 4.69744685 0.33121430
6.28535209 4.59052495 8.16233661
1.99144030 17.71959284 9.98852720
5.65572957 17.42952427 4.14738917
6.57759468 16.74642398 9.22240498
4.10483829 17.85661442 6.93010265
0.67020737 18.18650058 6.95751398
0.59742041 15.20459075 6.36238748
1.30717666 15.11719055 1.67689107
7.06206537 15.07957835 1.21620413
5.11034169 15.12689276 1.60493524
3.18489770 15.33781037 1.13767648
6.22462233 11.42782017 10.27646311
2.08737288 18.07211100 4.42647169
2.33623221 16.65326611 3.58855003
7.63612037 3.78237198 5.30998040
0.99021092 4.39747244 2.11372325
0.42851136 4.37353716 8.38677236
5.34092950 4.52405203 1.72912341
3.15347148 4.58857027 0.93621399
6.56436940 4.63853101 7.20214215
2.48503436 19.74355434 3.51944668
2.45154248 17.22048283 4.43369755
--------------------------------------------------------------------------------------------------------
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 1295843. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8410. 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 2353
Maximum index for augmentation-charges 4210 (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 : 3104
total energy-change (2. order) : 0.1825834E+04 (-0.1019382E+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 = 23501.81957098
-Hartree energ DENC = -34978.01011117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.26723674
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.02588709
eigenvalues EBANDS = -346.07942622
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1825.83431776 eV
energy without entropy = 1825.86020486 energy(sigma->0) = 1825.84294680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3968
total energy-change (2. order) :-0.1935810E+04 (-0.1861146E+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 = 23501.81957098
-Hartree energ DENC = -34978.01011117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.26723674
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.01949625
eigenvalues EBANDS = -2281.89567302
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.97553819 eV
energy without entropy = -109.95604194 energy(sigma->0) = -109.96903944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3440
total energy-change (2. order) :-0.2965406E+03 (-0.2929124E+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 = 23501.81957098
-Hartree energ DENC = -34978.01011117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.26723674
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.06272396
eigenvalues EBANDS = -2578.39309313
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.51618601 eV
energy without entropy = -406.45346206 energy(sigma->0) = -406.49527803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3680
total energy-change (2. order) :-0.1340051E+02 (-0.1334078E+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 = 23501.81957098
-Hartree energ DENC = -34978.01011117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.26723674
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.06401459
eigenvalues EBANDS = -2591.79230771
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -419.91669123 eV
energy without entropy = -419.85267664 energy(sigma->0) = -419.89535303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3824
total energy-change (2. order) :-0.5002108E+00 (-0.4999120E+00)
number of electron 298.9999922 magnetization 0.4370736
augmentation part -2.2660200 magnetization 0.0707230
Broyden mixing:
rms(total) = 0.40858E+01 rms(broyden)= 0.40833E+01
rms(prec ) = 0.42487E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23501.81957098
-Hartree energ DENC = -34978.01011117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.26723674
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.06426226
eigenvalues EBANDS = -2592.29227084
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.41690203 eV
energy without entropy = -420.35263977 energy(sigma->0) = -420.39548127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3848
total energy-change (2. order) : 0.2455219E+02 (-0.1568365E+02)
number of electron 298.9999939 magnetization 0.4081979
augmentation part -3.9289699 magnetization 0.2908055
Broyden mixing:
rms(total) = 0.25352E+01 rms(broyden)= 0.25345E+01
rms(prec ) = 0.26197E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0087
1.0087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23501.81957098
-Hartree energ DENC = -35299.26270065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.91921790
PAW double counting = 16558.71629324 -15888.63087586
entropy T*S EENTRO = 0.00705915
eigenvalues EBANDS = -2262.63890393
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.86471529 eV
energy without entropy = -395.87177444 energy(sigma->0) = -395.86706834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) : 0.8610737E+00 (-0.2281233E+01)
number of electron 298.9999940 magnetization 0.3884828
augmentation part -4.3561506 magnetization 0.1676810
Broyden mixing:
rms(total) = 0.13492E+01 rms(broyden)= 0.13489E+01
rms(prec ) = 0.14351E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0575
0.8724 1.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23501.81957098
-Hartree energ DENC = -35398.28604592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 200.46393809
PAW double counting = 23267.87705160 -22598.94471583
entropy T*S EENTRO = -0.04473222
eigenvalues EBANDS = -2166.09433222
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.00364164 eV
energy without entropy = -394.95890941 energy(sigma->0) = -394.98873090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) : 0.6305823E+00 (-0.8852154E+00)
number of electron 298.9999942 magnetization 0.3594681
augmentation part -4.3726735 magnetization 0.2897521
Broyden mixing:
rms(total) = 0.89609E+00 rms(broyden)= 0.89586E+00
rms(prec ) = 0.10455E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0488
1.5133 1.1090 0.5242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23501.81957098
-Hartree energ DENC = -35404.80716111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.54742725
PAW double counting = 26759.26632051 -26090.50325337
entropy T*S EENTRO = 0.01625226
eigenvalues EBANDS = -2160.91783974
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.37305933 eV
energy without entropy = -394.38931159 energy(sigma->0) = -394.37847675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3584
total energy-change (2. order) : 0.6683122E+00 (-0.9648766E+00)
number of electron 298.9999939 magnetization 0.3323803
augmentation part -4.1873829 magnetization 0.1094182
Broyden mixing:
rms(total) = 0.57093E+00 rms(broyden)= 0.57058E+00
rms(prec ) = 0.68547E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1866
2.3245 1.0067 1.0067 0.4087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23501.81957098
-Hartree energ DENC = -35434.73634507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.81672693
PAW double counting = 28452.18527598 -27783.64566529
entropy T*S EENTRO = -0.04727340
eigenvalues EBANDS = -2131.30266116
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.70474714 eV
energy without entropy = -393.65747374 energy(sigma->0) = -393.68898934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3560
total energy-change (2. order) : 0.4982576E+00 (-0.5645589E+00)
number of electron 298.9999940 magnetization 0.3216123
augmentation part -4.2309597 magnetization 0.1916070
Broyden mixing:
rms(total) = 0.56152E+00 rms(broyden)= 0.56117E+00
rms(prec ) = 0.70773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1268
2.4788 1.0854 1.0854 0.6443 0.3399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23501.81957098
-Hartree energ DENC = -35456.88487143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.45098398
PAW double counting = 30299.32884313 -29631.10240344
entropy T*S EENTRO = 0.02352364
eigenvalues EBANDS = -2111.04776032
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.20648957 eV
energy without entropy = -393.23001321 energy(sigma->0) = -393.21433078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3496
total energy-change (2. order) : 0.2333982E+00 (-0.6176767E+00)
number of electron 298.9999939 magnetization 0.3123195
augmentation part -4.1517858 magnetization 0.0426928
Broyden mixing:
rms(total) = 0.42875E+00 rms(broyden)= 0.42832E+00
rms(prec ) = 0.53616E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0553
2.5120 1.1863 1.1863 0.7943 0.4220 0.2310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23501.81957098
-Hartree energ DENC = -35480.15306316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.83273227
PAW double counting = 30379.09099155 -29710.92938092
entropy T*S EENTRO = -0.03450274
eigenvalues EBANDS = -2087.80506326
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.97309140 eV
energy without entropy = -392.93858865 energy(sigma->0) = -392.96159048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3536
total energy-change (2. order) : 0.1776443E+00 (-0.6883429E-01)
number of electron 298.9999939 magnetization 0.3073905
augmentation part -4.2084037 magnetization 0.0033416
Broyden mixing:
rms(total) = 0.12043E+00 rms(broyden)= 0.12030E+00
rms(prec ) = 0.12965E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0499
2.6065 1.4381 1.1428 0.7557 0.7557 0.4195 0.2306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23501.81957098
-Hartree energ DENC = -35477.30456777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.13556319
PAW double counting = 30288.37276285 -29620.20619005
entropy T*S EENTRO = -0.11163704
eigenvalues EBANDS = -2090.70657320
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.79544715 eV
energy without entropy = -392.68381011 energy(sigma->0) = -392.75823480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3312
total energy-change (2. order) :-0.7435862E-01 (-0.5164564E-01)
number of electron 298.9999940 magnetization 0.2997282
augmentation part -4.2718270 magnetization 0.1037117
Broyden mixing:
rms(total) = 0.36350E+00 rms(broyden)= 0.36333E+00
rms(prec ) = 0.45986E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9737
2.5715 1.6012 1.0724 0.7473 0.7473 0.3995 0.3995 0.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23501.81957098
-Hartree energ DENC = -35478.29657801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.21951203
PAW double counting = 30110.34152219 -29442.13053231
entropy T*S EENTRO = -0.04704910
eigenvalues EBANDS = -2089.98187545
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.86980576 eV
energy without entropy = -392.82275666 energy(sigma->0) = -392.85412273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3744
total energy-change (2. order) : 0.2080630E-01 (-0.1858917E+00)
number of electron 298.9999939 magnetization 0.3074437
augmentation part -4.2120419 magnetization 0.3952064
Broyden mixing:
rms(total) = 0.26213E+00 rms(broyden)= 0.26184E+00
rms(prec ) = 0.29279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0266
2.4607 2.2408 1.0466 1.0466 1.0363 0.5208 0.4208 0.2425 0.2248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23501.81957098
-Hartree energ DENC = -35482.13078751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.05807583
PAW double counting = 29866.78233333 -29198.52423009
entropy T*S EENTRO = -0.07621806
eigenvalues EBANDS = -2085.98336783
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.84899946 eV
energy without entropy = -392.77278140 energy(sigma->0) = -392.82359344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3680
total energy-change (2. order) :-0.1780431E+00 (-0.1137290E+00)
number of electron 298.9999939 magnetization 0.3112359
augmentation part -4.1700740 magnetization -0.1445968
Broyden mixing:
rms(total) = 0.41816E+00 rms(broyden)= 0.41804E+00
rms(prec ) = 0.53647E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9789
2.4671 2.4671 1.0309 1.0309 1.0052 0.6071 0.4117 0.3076 0.2514 0.2097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23501.81957098
-Hartree energ DENC = -35484.66899957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.95191520
PAW double counting = 29760.83173863 -29092.55315348
entropy T*S EENTRO = -0.04073983
eigenvalues EBANDS = -2083.57299841
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.02704259 eV
energy without entropy = -392.98630276 energy(sigma->0) = -393.01346265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3536
total energy-change (2. order) : 0.1352760E+00 (-0.2287453E-02)
number of electron 298.9999939 magnetization 0.3213900
augmentation part -4.1721713 magnetization -0.2380998
Broyden mixing:
rms(total) = 0.36338E+00 rms(broyden)= 0.36337E+00
rms(prec ) = 0.46695E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9830
2.5711 2.5711 1.0461 1.0461 1.0046 0.5717 0.5717 0.5669 0.4173 0.2442
0.2028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23501.81957098
-Hartree energ DENC = -35484.00099074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.97631250
PAW double counting = 29711.51862157 -29043.23266603
entropy T*S EENTRO = -0.05505160
eigenvalues EBANDS = -2084.12318721
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.89176663 eV
energy without entropy = -392.83671503 energy(sigma->0) = -392.87341610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4008
total energy-change (2. order) : 0.8764020E-01 (-0.1299053E-01)
number of electron 298.9999939 magnetization 0.3368452
augmentation part -4.1992815 magnetization -0.3293594
Broyden mixing:
rms(total) = 0.12055E+00 rms(broyden)= 0.12038E+00
rms(prec ) = 0.15381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9485
2.5430 2.5430 1.0821 1.0821 1.0334 0.6540 0.6540 0.5573 0.4214 0.2448
0.3648 0.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23501.81957098
-Hartree energ DENC = -35482.90827519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.02125093
PAW double counting = 29672.84230227 -29004.55372108
entropy T*S EENTRO = -0.10176807
eigenvalues EBANDS = -2085.12911018
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.80412643 eV
energy without entropy = -392.70235837 energy(sigma->0) = -392.77020375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3352
total energy-change (2. order) :-0.5933183E-02 (-0.9201461E-03)
number of electron 298.9999939 magnetization 0.3374254
augmentation part -4.1979319 magnetization -0.3732497
Broyden mixing:
rms(total) = 0.12395E+00 rms(broyden)= 0.12395E+00
rms(prec ) = 0.15940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8881
2.5449 2.5449 1.0821 1.0821 1.0320 0.6620 0.6620 0.5575 0.4248 0.3920
0.2447 0.2019 0.1138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23501.81957098
-Hartree energ DENC = -35483.11965172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.00729995
PAW double counting = 29663.19652359 -28994.90790103
entropy T*S EENTRO = -0.09829822
eigenvalues EBANDS = -2084.91322707
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.81005962 eV
energy without entropy = -392.71176140 energy(sigma->0) = -392.77729355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3592
total energy-change (2. order) :-0.3463705E-03 (-0.3573293E-04)
number of electron 298.9999939 magnetization 0.3380439
augmentation part -4.1963318 magnetization -0.3763180
Broyden mixing:
rms(total) = 0.12229E+00 rms(broyden)= 0.12229E+00
rms(prec ) = 0.15720E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8367
2.5523 2.5523 1.0822 1.0822 1.0349 0.6549 0.6549 0.5559 0.4241 0.3873
0.2447 0.2016 0.1433 0.1433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23501.81957098
-Hartree energ DENC = -35483.11794367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.00721218
PAW double counting = 29662.97068186 -28994.68211529
entropy T*S EENTRO = -0.09834013
eigenvalues EBANDS = -2084.91509582
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.81040599 eV
energy without entropy = -392.71206586 energy(sigma->0) = -392.77762595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.5729350E-04 (-0.2421124E-05)
number of electron 298.9999939 magnetization 0.3384927
augmentation part -4.1966444 magnetization -0.3787007
Broyden mixing:
rms(total) = 0.12175E+00 rms(broyden)= 0.12175E+00
rms(prec ) = 0.15649E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7901
2.5518 2.5518 1.0820 1.0820 1.0346 0.6550 0.6550 0.5559 0.4240 0.3869
0.2447 0.2018 0.1481 0.1481 0.1294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23501.81957098
-Hartree energ DENC = -35483.21185117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.01099835
PAW double counting = 29663.81670778 -28995.52856259
entropy T*S EENTRO = -0.09826132
eigenvalues EBANDS = -2084.82468921
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.81046328 eV
energy without entropy = -392.71220196 energy(sigma->0) = -392.77770951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.2419100E-03 (-0.1649865E-05)
number of electron 298.9999939 magnetization 0.3377927
augmentation part -4.1968273 magnetization -0.3814275
Broyden mixing:
rms(total) = 0.12307E+00 rms(broyden)= 0.12307E+00
rms(prec ) = 0.15821E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8645
2.5497 2.5497 1.0845 1.0845 0.7914 0.7914 1.0267 0.6797 0.6797 0.2014
0.5618 0.3865 0.3865 0.2445 0.4226 0.3917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23501.81957098
-Hartree energ DENC = -35483.28244938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.01362665
PAW double counting = 29665.97343551 -28997.68582950
entropy T*S EENTRO = -0.09807950
eigenvalues EBANDS = -2084.75660384
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.81070519 eV
energy without entropy = -392.71262569 energy(sigma->0) = -392.77801203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.7373573E-04 (-0.5737292E-06)
number of electron 298.9999939 magnetization 0.2751592
augmentation part -4.1966733 magnetization -0.4418489
Broyden mixing:
rms(total) = 0.12392E+00 rms(broyden)= 0.12392E+00
rms(prec ) = 0.15930E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9831
2.3442 2.5814 2.5814 0.9471 0.9471 1.0832 1.0832 1.0380 0.6893 0.6893
0.2014 0.5834 0.2445 0.4523 0.4523 0.4189 0.3752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23501.81957098
-Hartree energ DENC = -35483.23811231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.01109053
PAW double counting = 29663.30592901 -28995.01770863
entropy T*S EENTRO = -0.09808872
eigenvalues EBANDS = -2084.79908368
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.81077893 eV
energy without entropy = -392.71269021 energy(sigma->0) = -392.77808269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3944
total energy-change (2. order) :-0.5523709E-02 (-0.2939702E-02)
number of electron 298.9999939 magnetization 0.2545523
augmentation part -4.1735543 magnetization -0.2856788
Broyden mixing:
rms(total) = 0.16421E+00 rms(broyden)= 0.16421E+00
rms(prec ) = 0.20551E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0568
3.5647 2.8317 2.3893 1.0691 1.0691 1.0804 1.0804 1.0957 0.7564 0.7564
0.2014 0.5413 0.5413 0.2445 0.5028 0.5028 0.4131 0.3820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23501.81957098
-Hartree energ DENC = -35480.62155739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.88704437
PAW double counting = 29518.15954915 -28849.83315406
entropy T*S EENTRO = -0.10184503
eigenvalues EBANDS = -2087.33153455
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.81630264 eV
energy without entropy = -392.71445761 energy(sigma->0) = -392.78235429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3488
total energy-change (2. order) : 0.1271723E-01 (-0.2886501E-02)
number of electron 298.9999939 magnetization 0.2084129
augmentation part -4.1800645 magnetization -0.2190408
Broyden mixing:
rms(total) = 0.84528E-01 rms(broyden)= 0.84496E-01
rms(prec ) = 0.97359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0996
4.9008 2.7457 2.4598 1.0955 1.0955 1.1407 1.0655 1.0655 0.7482 0.7482
0.2014 0.5509 0.5509 0.5335 0.4794 0.4794 0.2445 0.4160 0.3702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23501.81957098
-Hartree energ DENC = -35480.65938839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.92399131
PAW double counting = 29543.92803097 -28875.60928479
entropy T*S EENTRO = -0.11022636
eigenvalues EBANDS = -2087.30190302
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.80358541 eV
energy without entropy = -392.69335905 energy(sigma->0) = -392.76684329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3432
total energy-change (2. order) :-0.1057207E-02 (-0.2692792E-02)
number of electron 298.9999939 magnetization 0.1811118
augmentation part -4.1876464 magnetization -0.1333925
Broyden mixing:
rms(total) = 0.86804E-01 rms(broyden)= 0.86761E-01
rms(prec ) = 0.91576E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1093
5.2454 2.5730 2.5730 1.1061 1.1061 1.1608 1.1046 1.1046 0.7268 0.7268
0.2014 0.6718 0.6718 0.5864 0.5864 0.2445 0.4989 0.4989 0.4147 0.3830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23501.81957098
-Hartree energ DENC = -35479.14384284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.88352224
PAW double counting = 29504.38674490 -28836.05621150
entropy T*S EENTRO = -0.11208458
eigenvalues EBANDS = -2088.78796572
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.80464262 eV
energy without entropy = -392.69255804 energy(sigma->0) = -392.76728109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3472
total energy-change (2. order) : 0.7007835E-03 (-0.2245399E-03)
number of electron 298.9999939 magnetization 0.1460741
augmentation part -4.1887175 magnetization -0.0217651
Broyden mixing:
rms(total) = 0.79912E-01 rms(broyden)= 0.79905E-01
rms(prec ) = 0.86625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1340
5.3615 2.5513 2.5513 1.2029 1.2029 1.3498 1.1328 1.1328 0.9046 0.9046
0.2014 0.7748 0.7748 0.5917 0.5917 0.2445 0.5067 0.5067 0.5333 0.4155
0.3778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23501.81957098
-Hartree energ DENC = -35479.71237840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.88329218
PAW double counting = 29507.23989791 -28838.91141795
entropy T*S EENTRO = -0.11259675
eigenvalues EBANDS = -2088.21593371
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.80394183 eV
energy without entropy = -392.69134509 energy(sigma->0) = -392.76640958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3544
total energy-change (2. order) : 0.2140777E-03 (-0.7492786E-03)
number of electron 298.9999939 magnetization 0.1061112
augmentation part -4.1978143 magnetization -0.0667160
Broyden mixing:
rms(total) = 0.55505E-01 rms(broyden)= 0.55500E-01
rms(prec ) = 0.59480E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1393
5.5056 2.4025 2.4025 1.7554 1.2102 1.2102 1.1901 1.1901 0.8503 0.8503
0.9454 0.9454 0.2014 0.2445 0.5740 0.5740 0.5847 0.5847 0.5245 0.5245
0.4152 0.3798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23501.81957098
-Hartree energ DENC = -35481.86559176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.92854745
PAW double counting = 29527.86285783 -28859.54963456
entropy T*S EENTRO = -0.11319109
eigenvalues EBANDS = -2086.09191051
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.80372776 eV
energy without entropy = -392.69053667 energy(sigma->0) = -392.76599739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3352
total energy-change (2. order) :-0.5998771E-03 (-0.2431687E-03)
number of electron 298.9999939 magnetization 0.0790265
augmentation part -4.2003884 magnetization 0.0466007
Broyden mixing:
rms(total) = 0.51509E-01 rms(broyden)= 0.51503E-01
rms(prec ) = 0.55011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1736
5.4627 2.6649 2.6649 2.3546 1.2157 1.2157 0.9413 0.9413 1.0299 1.0299
1.0198 1.0198 0.2014 0.7080 0.7080 0.5849 0.5849 0.2445 0.5300 0.5300
0.5473 0.4154 0.3788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23501.81957098
-Hartree energ DENC = -35482.71933785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.93792321
PAW double counting = 29521.47407528 -28853.16407678
entropy T*S EENTRO = -0.11393425
eigenvalues EBANDS = -2085.24417211
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.80432763 eV
energy without entropy = -392.69039338 energy(sigma->0) = -392.76634955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3784
total energy-change (2. order) :-0.3333441E-02 (-0.2308034E-02)
number of electron 298.9999939 magnetization 0.0666271
augmentation part -4.1972514 magnetization 0.0020789
Broyden mixing:
rms(total) = 0.72227E-01 rms(broyden)= 0.72192E-01
rms(prec ) = 0.89381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1543
5.4118 2.7435 2.7435 2.3432 1.2127 1.2127 1.0478 1.0478 0.2014 0.9145
0.9145 0.9659 0.9659 0.7296 0.7296 0.5931 0.5931 0.6964 0.2445 0.5363
0.5363 0.5249 0.4153 0.3794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23501.81957098
-Hartree energ DENC = -35485.33348493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.98708955
PAW double counting = 29547.13842099 -28878.84522786
entropy T*S EENTRO = -0.11406179
eigenvalues EBANDS = -2082.66559191
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.80766107 eV
energy without entropy = -392.69359929 energy(sigma->0) = -392.76964048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3344
total energy-change (2. order) : 0.1754511E-02 (-0.1426010E-02)
number of electron 298.9999939 magnetization 0.0609318
augmentation part -4.2062710 magnetization 0.0660946
Broyden mixing:
rms(total) = 0.31669E-01 rms(broyden)= 0.31636E-01
rms(prec ) = 0.32191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1479
5.3875 2.8759 2.6483 2.1538 1.1971 1.1971 1.1792 1.1792 0.2014 1.0714
1.0714 1.0166 0.8167 0.8167 0.7680 0.7680 0.5741 0.5741 0.2445 0.6218
0.5221 0.5221 0.4965 0.4153 0.3790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23501.81957098
-Hartree energ DENC = -35485.50274786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.99678094
PAW double counting = 29552.40613780 -28884.11326719
entropy T*S EENTRO = -0.11407719
eigenvalues EBANDS = -2082.50392793
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.80590656 eV
energy without entropy = -392.69182937 energy(sigma->0) = -392.76788083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3448
total energy-change (2. order) :-0.2076975E-02 (-0.4732245E-03)
number of electron 298.9999939 magnetization 0.0534546
augmentation part -4.2054706 magnetization 0.0080508
Broyden mixing:
rms(total) = 0.42808E-01 rms(broyden)= 0.42797E-01
rms(prec ) = 0.53035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1711
5.3481 3.2086 2.5484 1.9082 1.9082 1.1922 1.1922 1.3911 1.3911 0.8616
0.8616 0.9987 0.9987 0.2014 0.7680 0.7680 0.5747 0.5747 0.2445 0.5988
0.5988 0.5263 0.5263 0.4153 0.3793 0.4642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23501.81957098
-Hartree energ DENC = -35486.76735990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.02624806
PAW double counting = 29578.16834860 -28909.88328688
entropy T*S EENTRO = -0.11447500
eigenvalues EBANDS = -2081.26265328
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.80798354 eV
energy without entropy = -392.69350853 energy(sigma->0) = -392.76982520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3440
total energy-change (2. order) :-0.5035689E-03 (-0.1880509E-03)
number of electron 298.9999940 magnetization 0.0503540
augmentation part -4.2110118 magnetization 0.0307729
Broyden mixing:
rms(total) = 0.21868E-01 rms(broyden)= 0.21863E-01
rms(prec ) = 0.26930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1933
5.3151 3.3965 2.4541 2.4541 2.5260 1.1958 1.1958 1.2623 1.2623 0.2014
0.8998 0.8998 0.9666 0.9666 0.8288 0.8288 0.2445 0.5856 0.5856 0.6184
0.6184 0.5976 0.5178 0.5178 0.4851 0.4153 0.3792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23501.81957098
-Hartree energ DENC = -35487.62661688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.04690259
PAW double counting = 29601.53788052 -28933.25715964
entropy T*S EENTRO = -0.11440280
eigenvalues EBANDS = -2080.42028576
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.80848711 eV
energy without entropy = -392.69408430 energy(sigma->0) = -392.77035284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------