vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.13 23:06:02
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = -0.003 0 -0.001 0.001 0 0.017 0.061 0.015 -0.001 0.006 3*0.001 0 -0.003 0 0.018 0.01 0.004 0 -0.004 -0.001 0.001 0.172 0.017 0 0.017 -0.041 0.006 2*0 0.001 0 -0.001 -0.008 0.023 0.001 0.004 3*0 -0.001 2*0 0.001 2*0 0.002 0.001 0.006 -0.001 0.014 0.001 -0.002 19*0 0.106 0.004
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.99 0.32 0.75
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Cl 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 3 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.289 0.502 0.272- 23 1.87 11 2.43
2 0.855 0.679 0.423- 4 1.59
3 0.776 0.476 0.313- 29 2.25 23 2.34 22 2.61
4 0.654 0.664 0.417- 2 1.59
5 0.004 0.238 0.432- 49 1.47 25 2.29 6 2.29 16 2.33
6 0.254 0.238 0.317- 69 1.57 49 2.12 5 2.29 24 2.29 8 2.33
7 0.004 0.311 0.062- 53 1.27 27 2.34 8 2.34 18 2.37
8 0.254 0.311 0.186- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.004 0.388 0.436- 10 2.34 29 2.34 16 2.37
10 0.254 0.388 0.313- 9 2.34 28 2.34 8 2.37
11 0.153 0.561 0.422- 1 2.43 23 2.64
12 0.024 0.593 0.068- 62 1.69 45 2.12
13 0.235 0.525 0.652- 32 2.09
14 0.111 0.625 0.718- 41 1.90 32 2.43
15 0.254 0.238 0.817- 67 1.26 70 1.67 51 2.12 54 2.18 34 2.29 17 2.33
16 0.004 0.311 0.562- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.254 0.311 0.686- 67 1.44 15 2.33 16 2.34 19 2.37
18 0.004 0.388 0.936- 19 2.34 38 2.34 7 2.37 22 2.55
19 0.254 0.388 0.813- 18 2.34 37 2.34 17 2.37
20 0.795 0.552 0.880- 48 1.39 65 1.43 33 2.21 30 2.46
21 0.340 0.092 0.317-
22 0.863 0.452 0.087- 48 2.18 23 2.49 18 2.55 3 2.61
23 0.050 0.500 0.237- 1 1.87 3 2.34 22 2.49 11 2.64
24 0.504 0.238 0.432- 6 2.29 25 2.29 58 2.42
25 0.754 0.238 0.317- 52 1.36 24 2.29 5 2.29 27 2.33
26 0.504 0.311 0.062- 50 1.31 34 2.33 8 2.34 27 2.34 37 2.37
27 0.754 0.311 0.186- 53 1.53 52 1.93 50 2.06 25 2.33 26 2.34 7 2.34 29 2.37
28 0.504 0.388 0.436- 44 1.39 29 2.34 10 2.34 58 2.41
29 0.754 0.388 0.313- 44 1.13 3 2.25 28 2.34 9 2.34 27 2.37
30 0.641 0.480 0.774- 20 2.46 38 2.54
31 0.498 0.657 0.876- 55 1.82 33 2.56
32 0.969 0.544 0.651- 13 2.09 14 2.43
33 0.757 0.620 0.754- 20 2.21 57 2.40 31 2.56
34 0.504 0.238 0.932- 71 1.70 35 2.29 15 2.29 26 2.33
35 0.754 0.238 0.817- 56 1.83 54 2.09 34 2.29 36 2.33
36 0.754 0.311 0.686- 56 1.40 58 1.85 35 2.33 16 2.34 38 2.37
37 0.504 0.388 0.936- 19 2.34 38 2.34 26 2.37
38 0.754 0.388 0.813- 18 2.34 37 2.34 36 2.37 30 2.54
39 0.994 0.756 0.711- 57 2.11
40 0.946 0.827 0.139-
41 0.036 0.618 0.551- 14 1.90
42 0.190 0.876 0.809-
43 0.254 0.733 0.198-
44 0.666 0.373 0.389- 29 1.13 28 1.39
45 0.946 0.653 0.944- 12 2.12
46 0.052 0.457 0.807-
47 0.699 0.654 0.028-
48 0.865 0.524 0.978- 65 0.86 20 1.39 22 2.18
49 0.156 0.214 0.491- 5 1.47 6 2.12
50 0.541 0.268 0.125- 26 1.31 52 1.53 27 2.06
51 0.280 0.175 0.946- 15 2.12
52 0.675 0.239 0.205- 25 1.36 50 1.53 27 1.93
53 0.868 0.284 0.089- 7 1.27 27 1.53
54 0.997 0.205 0.777- 73 0.81 35 2.09 15 2.18
55 0.296 0.693 0.846- 31 1.82
56 0.665 0.263 0.671- 36 1.40 35 1.83 58 1.92
57 0.805 0.711 0.805- 39 2.11 33 2.40
58 0.632 0.313 0.539- 36 1.85 56 1.92 28 2.41 24 2.42
59 0.532 0.867 0.728- 75 1.26
60 0.280 0.640 0.019-
61 0.386 0.443 0.845-
62 0.828 0.621 0.043- 12 1.69
63 0.837 0.664 0.179-
64 0.571 0.603 0.978-
65 0.800 0.502 0.939- 48 0.86 20 1.43
66 0.037 0.117 0.919-
67 0.342 0.274 0.764- 15 1.26 17 1.44
68 0.216 0.153 0.500-
69 0.358 0.194 0.245- 6 1.57
70 0.234 0.191 0.711- 15 1.67
71 0.660 0.208 0.018- 34 1.70
72 0.565 0.174 0.050-
73 0.017 0.218 0.709- 54 0.81
74 0.060 0.249 0.177-
75 0.394 0.891 0.697- 59 1.26
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)
0.289182450 0.502211400 0.271800230
0.855159220 0.678661590 0.422571450
0.775506060 0.475960190 0.312957350
0.653954690 0.663862180 0.417272870
0.003628820 0.238090930 0.431813410
0.253628820 0.238090930 0.316828010
0.003628820 0.311008290 0.062430550
0.253628820 0.311008290 0.186210870
0.003628820 0.387512420 0.436043000
0.253628820 0.387512420 0.312598420
0.152934970 0.560516780 0.421761690
0.023680320 0.592927940 0.068343860
0.234664880 0.525273290 0.651796910
0.110968740 0.624891780 0.717652600
0.253628820 0.238090930 0.816828010
0.003628820 0.311008290 0.562430550
0.253628820 0.311008290 0.686210870
0.003628820 0.387512420 0.936043000
0.253628820 0.387512420 0.812598420
0.794582250 0.552405850 0.879628010
0.340414240 0.092181320 0.317231040
0.862701600 0.452075450 0.087323690
0.049825480 0.500462710 0.236674720
0.503628820 0.238090930 0.431813410
0.753628820 0.238090930 0.316828010
0.503628820 0.311008290 0.062430550
0.753628820 0.311008290 0.186210870
0.503628820 0.387512420 0.436043000
0.753628820 0.387512420 0.312598420
0.640793200 0.480191390 0.774295980
0.498146730 0.656948420 0.876036010
0.969073570 0.543819500 0.650931980
0.756789540 0.619784130 0.753553140
0.503628820 0.238090930 0.931813410
0.753628820 0.238090930 0.816828010
0.753628820 0.311008290 0.686210870
0.503628820 0.387512420 0.936043000
0.753628820 0.387512420 0.812598420
0.994343580 0.756434180 0.711491970
0.946437300 0.827069440 0.139349220
0.035865220 0.617791190 0.551366750
0.189882700 0.876007190 0.808574250
0.254174070 0.733227940 0.198360560
0.666092920 0.373026830 0.389264830
0.946096260 0.653269490 0.944281370
0.052249320 0.457222540 0.807019460
0.698859360 0.653530890 0.028346220
0.865381680 0.524185980 0.977848050
0.156477290 0.213831600 0.490672840
0.541439840 0.268268520 0.125264160
0.279613440 0.175481710 0.946018380
0.675418290 0.239195510 0.204629550
0.868302090 0.284274530 0.089068620
0.997298740 0.205083900 0.776739040
0.296305710 0.692584720 0.845844130
0.665052910 0.262953860 0.670671190
0.805109200 0.710923750 0.804945380
0.631568830 0.312507350 0.538974250
0.532456390 0.867346780 0.727960330
0.280023490 0.639576280 0.018984330
0.386168860 0.442977160 0.844813020
0.827864250 0.621382540 0.043490540
0.837349760 0.663595620 0.179242390
0.571127560 0.602830640 0.977727820
0.799906150 0.502067720 0.938796360
0.037252640 0.116718420 0.918917240
0.342429260 0.273617420 0.764444480
0.216499230 0.152750310 0.500329190
0.357982910 0.194480150 0.244980110
0.233822450 0.190935910 0.710522630
0.660087560 0.208289300 0.018447570
0.564719900 0.173886370 0.050452710
0.017460660 0.217961850 0.709314490
0.059921950 0.249419360 0.176865200
0.393730090 0.890597760 0.696852790
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043498497 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.043498497 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043498 0.000000 0.000000 2.000000
0.000000 0.000000 0.046137 1.000000
0.043498 0.000000 0.046137 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 189
number of dos NEDOS = 301 number of ions NIONS = 75
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 40 14 5 15 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 35.45 1.00 14.00
Ionic Valenz
ZVAL = 4.00 6.00 7.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.99 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 299.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.13E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 28.04 189.25
Fermi-wavevector in a.u.,A,eV,Ry = 0.854412 1.614604 9.932518 0.730019
Thomas-Fermi vector in A = 1.971004
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 39
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.04349850 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.04613712 0.167
0.04349850 0.00000000 0.04613712 0.333
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.33333333 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.50000000 0.167
0.33333333 0.00000000 0.50000000 0.333
position of ions in fractional coordinates (direct lattice)
0.28918245 0.50221140 0.27180023
0.85515922 0.67866159 0.42257145
0.77550606 0.47596019 0.31295735
0.65395469 0.66386218 0.41727287
0.00362882 0.23809093 0.43181341
0.25362882 0.23809093 0.31682801
0.00362882 0.31100829 0.06243055
0.25362882 0.31100829 0.18621087
0.00362882 0.38751242 0.43604300
0.25362882 0.38751242 0.31259842
0.15293497 0.56051678 0.42176169
0.02368032 0.59292794 0.06834386
0.23466488 0.52527329 0.65179691
0.11096874 0.62489178 0.71765260
0.25362882 0.23809093 0.81682801
0.00362882 0.31100829 0.56243055
0.25362882 0.31100829 0.68621087
0.00362882 0.38751242 0.93604300
0.25362882 0.38751242 0.81259842
0.79458225 0.55240585 0.87962801
0.34041424 0.09218132 0.31723104
0.86270160 0.45207545 0.08732369
0.04982548 0.50046271 0.23667472
0.50362882 0.23809093 0.43181341
0.75362882 0.23809093 0.31682801
0.50362882 0.31100829 0.06243055
0.75362882 0.31100829 0.18621087
0.50362882 0.38751242 0.43604300
0.75362882 0.38751242 0.31259842
0.64079320 0.48019139 0.77429598
0.49814673 0.65694842 0.87603601
0.96907357 0.54381950 0.65093198
0.75678954 0.61978413 0.75355314
0.50362882 0.23809093 0.93181341
0.75362882 0.23809093 0.81682801
0.75362882 0.31100829 0.68621087
0.50362882 0.38751242 0.93604300
0.75362882 0.38751242 0.81259842
0.99434358 0.75643418 0.71149197
0.94643730 0.82706944 0.13934922
0.03586522 0.61779119 0.55136675
0.18988270 0.87600719 0.80857425
0.25417407 0.73322794 0.19836056
0.66609292 0.37302683 0.38926483
0.94609626 0.65326949 0.94428137
0.05224932 0.45722254 0.80701946
0.69885936 0.65353089 0.02834622
0.86538168 0.52418598 0.97784805
0.15647729 0.21383160 0.49067284
0.54143984 0.26826852 0.12526416
0.27961344 0.17548171 0.94601838
0.67541829 0.23919551 0.20462955
0.86830209 0.28427453 0.08906862
0.99729874 0.20508390 0.77673904
0.29630571 0.69258472 0.84584413
0.66505291 0.26295386 0.67067119
0.80510920 0.71092375 0.80494538
0.63156883 0.31250735 0.53897425
0.53245639 0.86734678 0.72796033
0.28002349 0.63957628 0.01898433
0.38616886 0.44297716 0.84481302
0.82786425 0.62138254 0.04349054
0.83734976 0.66359562 0.17924239
0.57112756 0.60283064 0.97772782
0.79990615 0.50206772 0.93879636
0.03725264 0.11671842 0.91891724
0.34242926 0.27361742 0.76444448
0.21649923 0.15275031 0.50032919
0.35798291 0.19448015 0.24498011
0.23382245 0.19093591 0.71052263
0.66008756 0.20828930 0.01844757
0.56471990 0.17388637 0.05045271
0.01746066 0.21796185 0.70931449
0.05992195 0.24941936 0.17686520
0.39373009 0.89059776 0.69685279
position of ions in cartesian coordinates (Angst):
2.21603403 12.71910636 2.94556976
6.55317062 17.18791916 4.57951667
5.94278049 12.05426296 3.39160017
5.01132018 16.81310634 4.52209458
0.02780801 6.02993851 4.67967420
1.94358301 6.02993851 3.43354752
0.02780801 7.87665815 0.67657610
1.94358301 7.87665815 2.01801561
0.02780801 9.81421705 4.72551136
1.94358301 9.81421705 3.38771035
1.17195597 14.19576007 4.57074109
0.18146466 15.01661159 0.74066018
1.79826044 13.30317640 7.06369258
0.85036455 15.82613420 7.77738782
1.94358301 6.02993851 8.85217752
0.02780801 7.87665815 6.09520610
1.94358301 7.87665815 7.43664561
0.02780801 9.81421705 10.14414136
1.94358301 9.81421705 8.80634035
6.08896324 13.99034104 9.53275745
2.60862836 2.33460255 3.43791526
6.61096863 11.44935326 0.94634953
0.38181764 12.67481869 2.56490548
3.85935801 6.02993851 4.67967420
5.77513301 6.02993851 3.43354752
3.85935801 7.87665815 0.67657610
5.77513301 7.87665815 2.01801561
3.85935801 9.81421705 4.72551136
5.77513301 9.81421705 3.38771035
4.91046237 12.16142318 8.39124685
3.81734821 16.63800707 9.49383001
7.42610767 13.77288142 7.05431911
5.79935392 15.69677683 8.16645130
3.85935801 6.02993851 10.09830420
5.77513301 6.02993851 8.85217752
5.77513301 7.87665815 7.43664561
3.85935801 9.81421705 10.14414136
5.77513301 9.81421705 8.80634035
7.61975429 19.15760333 7.71062347
7.25264367 20.94652605 1.51016373
0.27483877 15.64630324 5.97530483
1.45509012 22.18593330 8.76272938
1.94776132 18.56987745 2.14968496
5.10433666 9.44735210 4.21856417
7.25003025 16.54483376 10.23342272
0.40039176 11.57970949 8.74587971
5.35542916 16.55145403 0.30719536
6.63150635 13.27563897 10.59719356
1.19910112 5.41554187 5.31754914
4.14910764 6.79422219 1.35752027
2.14270575 4.44428488 10.25224715
5.17579790 6.05791333 2.21762364
6.65388575 7.19959360 0.96525979
7.64239997 5.19399587 8.41772293
2.27062029 17.54053914 9.16663276
5.09636695 6.65962205 7.26823806
6.16963231 18.00499708 8.72340237
4.83977510 7.91462365 5.84100408
4.08026656 21.96659802 7.88909537
2.14584801 16.19803678 0.20573812
2.95925059 11.21892815 9.15545835
6.34400653 15.73725848 0.47131829
6.41669495 16.80635539 1.94249638
4.37660761 15.26740935 10.59589059
6.12976082 12.71546749 10.17398024
0.28547071 2.95603405 9.95854505
2.62406966 6.92968950 8.28448359
1.65905525 3.86858490 5.42219752
2.74325884 4.92544317 2.65491315
1.79180482 4.83568104 7.70011848
5.05831698 5.27517647 0.19992111
4.32750507 4.40388098 0.54676914
0.13380278 5.52014541 7.68702555
0.45918790 6.31684460 1.91673416
3.01719305 22.55545699 7.55197487
--------------------------------------------------------------------------------------------------------
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 477789. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8421. kBytes
fftplans : 26165. kBytes
grid : 99554. kBytes
one-center: 460. kBytes
wavefun : 313189. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 299.0000000 magnetization 0.4450000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2362
Maximum index for augmentation-charges 1515 (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 : 3123
total energy-change (2. order) : 0.1892089E+04 (-0.1014949E+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 = 14840.45405083
-Hartree energ DENC = -26194.03505882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.69438463
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.01903299
eigenvalues EBANDS = -398.90656340
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1892.08878077 eV
energy without entropy = 1892.06974778 energy(sigma->0) = 1892.08243644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4023
total energy-change (2. order) :-0.1849658E+04 (-0.1772240E+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 = 14840.45405083
-Hartree energ DENC = -26194.03505882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.69438463
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.01949556
eigenvalues EBANDS = -2248.56453502
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 42.43127173 eV
energy without entropy = 42.41177616 energy(sigma->0) = 42.42477321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3960
total energy-change (2. order) :-0.3150603E+03 (-0.3026208E+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 = 14840.45405083
-Hartree energ DENC = -26194.03505882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.69438463
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.02418735
eigenvalues EBANDS = -2563.58115504
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -272.62903120 eV
energy without entropy = -272.60484386 energy(sigma->0) = -272.62096875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4005
total energy-change (2. order) :-0.1686157E+02 (-0.1660802E+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 = 14840.45405083
-Hartree energ DENC = -26194.03505882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.69438463
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.03396293
eigenvalues EBANDS = -2580.43295392
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -289.49060568 eV
energy without entropy = -289.45664274 energy(sigma->0) = -289.47928470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4149
total energy-change (2. order) :-0.5153377E+00 (-0.5116873E+00)
number of electron 299.0000059 magnetization 0.4154592
augmentation part -2.4931541 magnetization 0.2891000
Broyden mixing:
rms(total) = 0.79096E+01 rms(broyden)= 0.79083E+01
rms(prec ) = 0.81353E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 14840.45405083
-Hartree energ DENC = -26194.03505882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.69438463
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.03442769
eigenvalues EBANDS = -2580.94782691
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -290.00594341 eV
energy without entropy = -289.97151573 energy(sigma->0) = -289.99446752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3915
total energy-change (2. order) : 0.1511942E+02 (-0.2657582E+02)
number of electron 299.0000077 magnetization 0.4041300
augmentation part -8.9092725 magnetization 0.2080578
Broyden mixing:
rms(total) = 0.69143E+01 rms(broyden)= 0.69111E+01
rms(prec ) = 0.74851E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6199
0.6199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 14840.45405083
-Hartree energ DENC = -26764.71585124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.75657126
PAW double counting = 19045.06819744 -18376.28005394
entropy T*S EENTRO = -0.01223937
eigenvalues EBANDS = -2013.36282635
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -274.88652747 eV
energy without entropy = -274.87428810 energy(sigma->0) = -274.88244768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3897
total energy-change (2. order) : 0.7978568E+01 (-0.1220354E+02)
number of electron 299.0000028 magnetization 0.3722905
augmentation part -4.6317380 magnetization 0.3014787
Broyden mixing:
rms(total) = 0.41703E+01 rms(broyden)= 0.41666E+01
rms(prec ) = 0.48780E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9715
1.5715 0.3715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 14840.45405083
-Hartree energ DENC = -26520.06558830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 187.63018217
PAW double counting = 23630.82486703 -22960.82381665
entropy T*S EENTRO = -0.02906992
eigenvalues EBANDS = -2243.10420820
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -266.90795915 eV
energy without entropy = -266.87888922 energy(sigma->0) = -266.89826917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4302
total energy-change (2. order) :-0.2919408E+02 (-0.1527408E+02)
number of electron 299.0000044 magnetization 0.3563451
augmentation part -4.8338412 magnetization 0.2910356
Broyden mixing:
rms(total) = 0.37405E+01 rms(broyden)= 0.37387E+01
rms(prec ) = 0.67948E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8512
1.8036 0.3750 0.3750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 14840.45405083
-Hartree energ DENC = -26539.82581768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.65702569
PAW double counting = 32222.05643532 -31553.59934956
entropy T*S EENTRO = 0.00407195
eigenvalues EBANDS = -2255.05408377
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -296.10204332 eV
energy without entropy = -296.10611527 energy(sigma->0) = -296.10340064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4203
total energy-change (2. order) : 0.5305106E+02 (-0.1483657E+02)
number of electron 299.0000036 magnetization 0.3286688
augmentation part -4.4346137 magnetization 0.2853416
Broyden mixing:
rms(total) = 0.21354E+01 rms(broyden)= 0.21320E+01
rms(prec ) = 0.27890E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8458
2.1650 0.5069 0.5069 0.2044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 14840.45405083
-Hartree energ DENC = -26599.65905775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 193.58834261
PAW double counting = 35685.74762297 -35017.80638876
entropy T*S EENTRO = 0.00168736
eigenvalues EBANDS = -2143.58286439
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -243.05098323 eV
energy without entropy = -243.05267060 energy(sigma->0) = -243.05154569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4104
total energy-change (2. order) : 0.3216678E+01 (-0.6203807E+01)
number of electron 299.0000073 magnetization 0.3236197
augmentation part -6.1050971 magnetization 0.2675387
Broyden mixing:
rms(total) = 0.31039E+01 rms(broyden)= 0.31019E+01
rms(prec ) = 0.38410E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7035
2.1791 0.4973 0.4926 0.1742 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 14840.45405083
-Hartree energ DENC = -26613.91640201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 198.07702056
PAW double counting = 39794.45006221 -39127.29558919
entropy T*S EENTRO = 0.02239996
eigenvalues EBANDS = -2129.83147168
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -239.83430542 eV
energy without entropy = -239.85670538 energy(sigma->0) = -239.84177207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3762
total energy-change (2. order) : 0.5452009E+01 (-0.4059458E+01)
number of electron 299.0000043 magnetization 0.3121374
augmentation part -5.5766090 magnetization 0.2437403
Broyden mixing:
rms(total) = 0.13621E+01 rms(broyden)= 0.13599E+01
rms(prec ) = 0.17814E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6703
2.2006 0.6338 0.4797 0.2771 0.2771 0.1535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 14840.45405083
-Hartree energ DENC = -26672.22788064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 197.93767338
PAW double counting = 40207.67142414 -39540.56456132
entropy T*S EENTRO = -0.05929303
eigenvalues EBANDS = -2065.79933354
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -234.38229629 eV
energy without entropy = -234.32300325 energy(sigma->0) = -234.36253194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3699
total energy-change (2. order) : 0.2596015E+01 (-0.2972323E+01)
number of electron 299.0000040 magnetization 0.3069876
augmentation part -5.6915635 magnetization 0.2075494
Broyden mixing:
rms(total) = 0.10282E+01 rms(broyden)= 0.10274E+01
rms(prec ) = 0.12102E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6174
2.2103 0.5626 0.5626 0.3298 0.2529 0.2529 0.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 14840.45405083
-Hartree energ DENC = -26661.57275444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 198.05475067
PAW double counting = 40378.78573132 -39711.59620656
entropy T*S EENTRO = 0.02128681
eigenvalues EBANDS = -2074.13876387
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -231.78628134 eV
energy without entropy = -231.80756815 energy(sigma->0) = -231.79337694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3618
total energy-change (2. order) : 0.1348312E+01 (-0.3186627E+00)
number of electron 299.0000044 magnetization 0.2985623
augmentation part -5.8161613 magnetization 0.1316546
Broyden mixing:
rms(total) = 0.91929E+00 rms(broyden)= 0.91694E+00
rms(prec ) = 0.10378E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6057
2.2404 0.6028 0.6028 0.5179 0.2935 0.2164 0.2164 0.1555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 14840.45405083
-Hartree energ DENC = -26686.10107518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 198.03359519
PAW double counting = 40413.46627966 -39746.20877693
entropy T*S EENTRO = -0.00757934
eigenvalues EBANDS = -2048.28008713
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -230.43796900 eV
energy without entropy = -230.43038966 energy(sigma->0) = -230.43544256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3618
total energy-change (2. order) : 0.2706620E+00 (-0.9457913E+00)
number of electron 299.0000045 magnetization 0.3022979
augmentation part -5.9563313 magnetization -0.0505779
Broyden mixing:
rms(total) = 0.61278E+00 rms(broyden)= 0.61086E+00
rms(prec ) = 0.69765E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6349
2.2904 0.7681 0.7681 0.6572 0.4291 0.2232 0.2232 0.2073 0.1478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 14840.45405083
-Hartree energ DENC = -26682.35619009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 198.15876196
PAW double counting = 40272.45866171 -39605.08876511
entropy T*S EENTRO = 0.00529787
eigenvalues EBANDS = -2052.00474812
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -230.16730704 eV
energy without entropy = -230.17260492 energy(sigma->0) = -230.16907300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3789
total energy-change (2. order) : 0.1334138E+00 (-0.1736541E+00)
number of electron 299.0000052 magnetization 0.3264229
augmentation part -6.1818904 magnetization -0.4153815
Broyden mixing:
rms(total) = 0.73358E+00 rms(broyden)= 0.73312E+00
rms(prec ) = 0.84517E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6094
2.2950 0.8386 0.8386 0.6731 0.3920 0.2523 0.2523 0.1963 0.1963 0.1596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 14840.45405083
-Hartree energ DENC = -26676.94120154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 197.85906970
PAW double counting = 40167.13135817 -39499.60500048
entropy T*S EENTRO = 0.00046818
eigenvalues EBANDS = -2057.13826198
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -230.03389321 eV
energy without entropy = -230.03436139 energy(sigma->0) = -230.03404927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3753
total energy-change (2. order) :-0.1130901E+00 (-0.3521326E+00)
number of electron 299.0000042 magnetization 0.3818362
augmentation part -5.7273459 magnetization -0.6570059
Broyden mixing:
rms(total) = 0.68234E+00 rms(broyden)= 0.68157E+00
rms(prec ) = 0.80089E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6293
2.3138 0.9701 0.9701 0.5995 0.5995 0.3124 0.3124 0.2419 0.2419 0.2047
0.1557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 14840.45405083
-Hartree energ DENC = -26675.22558059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 197.63829145
PAW double counting = 39984.87941687 -39317.19739783
entropy T*S EENTRO = -0.00840790
eigenvalues EBANDS = -2058.89298005
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -230.14698333 eV
energy without entropy = -230.13857543 energy(sigma->0) = -230.14418070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3195
total energy-change (2. order) : 0.1085673E+01 (-0.8169619E+00)
number of electron 299.0000046 magnetization 0.4114710
augmentation part -5.9791281 magnetization -0.4867522
Broyden mixing:
rms(total) = 0.52999E+00 rms(broyden)= 0.52943E+00
rms(prec ) = 0.73550E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6651
2.3267 1.1904 1.1904 0.7065 0.7065 0.4157 0.4157 0.2326 0.2326 0.2407
0.1614 0.1614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 14840.45405083
-Hartree energ DENC = -26689.06396952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 198.63204010
PAW double counting = 39908.63421815 -39240.81480022
entropy T*S EENTRO = -0.09298542
eigenvalues EBANDS = -2045.01548765
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -229.06130983 eV
energy without entropy = -228.96832442 energy(sigma->0) = -229.03031470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3285
total energy-change (2. order) : 0.2923745E+00 (-0.2737020E+00)
number of electron 299.0000047 magnetization 0.4203116
augmentation part -5.9644395 magnetization -0.2654874
Broyden mixing:
rms(total) = 0.49931E+00 rms(broyden)= 0.49867E+00
rms(prec ) = 0.55472E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6183
2.3291 1.2056 1.2056 0.6946 0.6946 0.4167 0.4167 0.2317 0.2317 0.2388
0.1607 0.1607 0.0518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 14840.45405083
-Hartree energ DENC = -26679.91147037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 198.97451020
PAW double counting = 39775.55797629 -39107.69818775
entropy T*S EENTRO = -0.00976865
eigenvalues EBANDS = -2054.34166979
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -228.76893536 eV
energy without entropy = -228.75916670 energy(sigma->0) = -228.76567914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3645
total energy-change (2. order) : 0.1781649E+00 (-0.4144572E-01)
number of electron 299.0000045 magnetization 0.4307320
augmentation part -6.0093374 magnetization -0.0429712
Broyden mixing:
rms(total) = 0.70346E+00 rms(broyden)= 0.70299E+00
rms(prec ) = 0.73206E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6262
2.3574 1.3117 1.3117 0.6981 0.6981 0.5054 0.2457 0.3568 0.2621 0.2621
0.2201 0.2201 0.1589 0.1589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 14840.45405083
-Hartree energ DENC = -26684.51780251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 199.21233420
PAW double counting = 39730.97469906 -39063.10282703
entropy T*S EENTRO = -0.05797963
eigenvalues EBANDS = -2049.75886928
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -228.59077046 eV
energy without entropy = -228.53279083 energy(sigma->0) = -228.57144392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3654
total energy-change (2. order) : 0.2573436E+00 (-0.1273050E-01)
number of electron 299.0000042 magnetization 0.4571593
augmentation part -5.9843077 magnetization -0.1056301
Broyden mixing:
rms(total) = 0.49507E+00 rms(broyden)= 0.49474E+00
rms(prec ) = 0.52388E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6114
2.3629 1.3699 1.3699 0.6433 0.6433 0.5445 0.3008 0.4001 0.2845 0.2845
0.2271 0.2271 0.1985 0.1575 0.1575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 14840.45405083
-Hartree energ DENC = -26684.89591926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 199.43188712
PAW double counting = 39713.18774427 -39045.30890404
entropy T*S EENTRO = -0.04970503
eigenvalues EBANDS = -2049.35820469
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -228.33342690 eV
energy without entropy = -228.28372186 energy(sigma->0) = -228.31685855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4014
total energy-change (2. order) :-0.3816928E-02 (-0.9044274E-01)
number of electron 299.0000054 magnetization 0.4571574
augmentation part -6.0876052 magnetization 0.0568938
Broyden mixing:
rms(total) = 0.82417E+00 rms(broyden)= 0.82100E+00
rms(prec ) = 0.91341E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5867
2.3697 1.3787 1.3787 0.6298 0.6298 0.6096 0.3183 0.3643 0.3643 0.2264
0.2264 0.2578 0.2128 0.1585 0.1585 0.1033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 14840.45405083
-Hartree energ DENC = -26688.72385172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 199.52416782
PAW double counting = 39677.73888616 -39009.83964857
entropy T*S EENTRO = -0.07450683
eigenvalues EBANDS = -2045.62196542
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -228.33724382 eV
energy without entropy = -228.26273700 energy(sigma->0) = -228.31240822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3213
total energy-change (2. order) : 0.3714893E-02 (-0.7252874E-02)
number of electron 299.0000053 magnetization 0.4791245
augmentation part -6.0562649 magnetization 0.1536208
Broyden mixing:
rms(total) = 0.76243E+00 rms(broyden)= 0.76196E+00
rms(prec ) = 0.83814E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5868
2.3316 1.4621 1.4621 0.7254 0.6031 0.6031 0.3630 0.2156 0.4253 0.3393
0.2573 0.2305 0.2305 0.2000 0.2000 0.1632 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 14840.45405083
-Hartree energ DENC = -26688.26335633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 199.51708348
PAW double counting = 39667.88079444 -38999.97943202
entropy T*S EENTRO = -0.06825291
eigenvalues EBANDS = -2046.08004033
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -228.33352893 eV
energy without entropy = -228.26527602 energy(sigma->0) = -228.31077796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) : 0.6539862E+00 (-0.5221457E-01)
number of electron 299.0000048 magnetization 0.4909037
augmentation part -5.8945459 magnetization -0.3517560
Broyden mixing:
rms(total) = 0.40318E+00 rms(broyden)= 0.39642E+00
rms(prec ) = 0.43803E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5814
2.4492 1.3252 1.3252 0.7366 0.7366 0.6050 0.6050 0.2956 0.2427 0.3212
0.3212 0.2974 0.2116 0.2116 0.2293 0.2293 0.1608 0.1608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 14840.45405083
-Hartree energ DENC = -26686.27224103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 199.89088854
PAW double counting = 39607.38809709 -38939.45579728
entropy T*S EENTRO = -0.07301431
eigenvalues EBANDS = -2047.81715048
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -227.67954274 eV
energy without entropy = -227.60652843 energy(sigma->0) = -227.65520464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3276
total energy-change (2. order) :-0.1146964E+01 (-0.6501753E-01)
number of electron 299.0000045 magnetization 0.4908438
augmentation part -5.9372198 magnetization -0.0164292
Broyden mixing:
rms(total) = 0.21783E+00 rms(broyden)= 0.21211E+00
rms(prec ) = 0.25003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5540
2.4495 1.4466 1.1895 0.7419 0.7419 0.6058 0.6058 0.2954 0.2433 0.3256
0.3256 0.2933 0.2112 0.2112 0.2291 0.2291 0.1609 0.1609 0.0589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 14840.45405083
-Hartree energ DENC = -26689.36762840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 198.98785559
PAW double counting = 39591.57517607 -38923.67634957
entropy T*S EENTRO = -0.03423097
eigenvalues EBANDS = -2044.97100378
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -228.82650634 eV
energy without entropy = -228.79227536 energy(sigma->0) = -228.81509601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3186
total energy-change (2. order) :-0.1953647E+00 (-0.6613992E-02)
number of electron 299.0000045 magnetization 0.5052176
augmentation part -5.9533344 magnetization 0.1522780
Broyden mixing:
rms(total) = 0.24686E+00 rms(broyden)= 0.24622E+00
rms(prec ) = 0.28678E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5618
2.4744 1.4445 1.2560 0.7607 0.7607 0.6142 0.6142 0.3386 0.2950 0.2307
0.3281 0.3281 0.3476 0.2529 0.2197 0.2197 0.2143 0.2143 0.1613 0.1613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 14840.45405083
-Hartree energ DENC = -26689.35654780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 198.85180646
PAW double counting = 39589.94922146 -38922.05589117
entropy T*S EENTRO = -0.03392071
eigenvalues EBANDS = -2045.03621401
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -229.02187104 eV
energy without entropy = -228.98795033 energy(sigma->0) = -229.01056414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3339
total energy-change (2. order) : 0.1028938E-01 (-0.6945818E-02)
number of electron 299.0000046 magnetization 0.5144304
augmentation part -5.9812686 magnetization -0.0483170
Broyden mixing:
rms(total) = 0.23526E+00 rms(broyden)= 0.23516E+00
rms(prec ) = 0.27633E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5363
2.4754 1.4512 1.2498 0.7610 0.7610 0.6140 0.6140 0.3303 0.2970 0.2292
0.3291 0.3291 0.3503 0.2542 0.2189 0.2189 0.2154 0.2154 0.1613 0.1613
0.0245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 14840.45405083
-Hartree energ DENC = -26689.47141590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 198.83362102
PAW double counting = 39583.70865704 -38915.81378676
entropy T*S EENTRO = -0.04696446
eigenvalues EBANDS = -2044.88136733
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -229.01158166 eV
energy without entropy = -228.96461721 energy(sigma->0) = -228.99592685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3213
total energy-change (2. order) :-0.1658737E+00 (-0.6380673E-02)
number of electron 299.0000045 magnetization 0.5145573
augmentation part -5.9603127 magnetization -0.1749178
Broyden mixing:
rms(total) = 0.21902E+00 rms(broyden)= 0.21867E+00
rms(prec ) = 0.25921E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5350
2.4700 1.3553 1.3553 0.7622 0.7622 0.6193 0.6193 0.3630 0.3331 0.3331
0.3298 0.2597 0.2597 0.2333 0.2333 0.2076 0.2076 0.1611 0.1611 0.3010
0.2214 0.2214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 14840.45405083
-Hartree energ DENC = -26689.15905842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 198.69340386
PAW double counting = 39579.60836907 -38911.71893872
entropy T*S EENTRO = -0.04153702
eigenvalues EBANDS = -2045.21936885
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -229.17745534 eV
energy without entropy = -229.13591833 energy(sigma->0) = -229.16360967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.5664065E-02 (-0.1941439E-03)
number of electron 299.0000045 magnetization 0.5230686
augmentation part -5.9586217 magnetization -0.1682014
Broyden mixing:
rms(total) = 0.21578E+00 rms(broyden)= 0.21576E+00
rms(prec ) = 0.25640E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5313
2.4711 1.3598 1.3598 0.7809 0.7809 0.6071 0.6071 0.3986 0.3375 0.2559
0.2559 0.3541 0.3541 0.3150 0.3150 0.2959 0.2282 0.2282 0.2107 0.2107
0.1613 0.1613 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 14840.45405083
-Hartree energ DENC = -26689.13963103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 198.68886250
PAW double counting = 39579.61846155 -38911.72916446
entropy T*S EENTRO = -0.04148402
eigenvalues EBANDS = -2045.23983867
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -229.18311941 eV
energy without entropy = -229.14163538 energy(sigma->0) = -229.16929140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) :-0.1490067E+00 (-0.2786090E-02)
number of electron 299.0000045 magnetization 0.5731704
augmentation part -5.9225648 magnetization -0.1433971
Broyden mixing:
rms(total) = 0.17229E+00 rms(broyden)= 0.17222E+00
rms(prec ) = 0.20802E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5690
2.4962 1.5630 1.1342 0.9502 0.9502 0.5362 0.6500 0.6500 0.5919 0.5919
0.3321 0.2695 0.2481 0.3621 0.3384 0.3384 0.2651 0.2126 0.2126 0.2239
0.2239 0.1611 0.1611 0.1920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 14840.45405083
-Hartree energ DENC = -26689.08435129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 198.52953947
PAW double counting = 39570.11220210 -38902.22869799
entropy T*S EENTRO = -0.04342019
eigenvalues EBANDS = -2045.27707293
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -229.33212610 eV
energy without entropy = -229.28870591 energy(sigma->0) = -229.31765270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.6697258E+00 (-0.6205410E-01)
number of electron 299.0000049 magnetization 0.5746435
augmentation part -6.0602530 magnetization -0.2424918
Broyden mixing:
rms(total) = 0.38784E+00 rms(broyden)= 0.38673E+00
rms(prec ) = 0.43750E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5567
2.4877 1.5949 1.0990 0.9808 0.9808 0.5355 0.6532 0.6532 0.6011 0.6011
0.3375 0.2680 0.2499 0.3648 0.3380 0.3380 0.2647 0.2124 0.2124 0.2247
0.2247 0.1611 0.1611 0.1982 0.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 14840.45405083
-Hartree energ DENC = -26689.96051789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 198.05390298
PAW double counting = 39549.82381902 -38881.97423942
entropy T*S EENTRO = -0.05533969
eigenvalues EBANDS = -2044.54915164
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -230.00185191 eV
energy without entropy = -229.94651222 energy(sigma->0) = -229.98340534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3438
total energy-change (2. order) : 0.3562146E-02 (-0.2196269E-02)
number of electron 299.0000049 magnetization 0.5866887
augmentation part -6.0533887 magnetization -0.2249754
Broyden mixing:
rms(total) = 0.37445E+00 rms(broyden)= 0.37436E+00
rms(prec ) = 0.42112E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5585
2.4694 1.4248 1.4248 1.0062 1.0062 0.5634 0.6536 0.6536 0.5721 0.5721
0.3604 0.2903 0.2689 0.2468 0.3424 0.3424 0.3303 0.3303 0.2574 0.2118
0.2118 0.2267 0.2267 0.1612 0.1612 0.2054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 14840.45405083
-Hartree energ DENC = -26689.90232044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 198.05244851
PAW double counting = 39549.38570220 -38881.53600811
entropy T*S EENTRO = -0.05330536
eigenvalues EBANDS = -2044.60448129
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -229.99828976 eV
energy without entropy = -229.94498440 energy(sigma->0) = -229.98052131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) : 0.1629654E-01 (-0.1979253E-01)
number of electron 299.0000048 magnetization 0.5908986
augmentation part -6.0047782 magnetization -0.4869302
Broyden mixing:
rms(total) = 0.28898E+00 rms(broyden)= 0.28892E+00
rms(prec ) = 0.32214E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5409
2.4764 1.4160 1.4160 0.9961 0.9961 0.5527 0.6482 0.6482 0.5840 0.5840
0.3646 0.2978 0.2688 0.2471 0.3413 0.3413 0.3560 0.2685 0.2217 0.2217
0.2145 0.2145 0.2126 0.2126 0.1611 0.1611 0.1822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 14840.45405083
-Hartree energ DENC = -26689.97812561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 198.03918074
PAW double counting = 39551.26926977 -38883.42592334
entropy T*S EENTRO = -0.05938965
eigenvalues EBANDS = -2044.48667986
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -229.98199322 eV
energy without entropy = -229.92260357 energy(sigma->0) = -229.96219667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3402
total energy-change (2. order) :-0.6452230E-02 (-0.1322589E-02)
number of electron 299.0000048 magnetization 0.5927328
augmentation part -6.0081025 magnetization -0.4878811
Broyden mixing:
rms(total) = 0.28443E+00 rms(broyden)= 0.28440E+00
rms(prec ) = 0.31890E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5519
2.4786 1.4414 1.4414 0.9893 0.9893 0.5984 0.6547 0.6547 0.5894 0.5788
0.3820 0.3233 0.3233 0.2696 0.2475 0.4028 0.4028 0.3702 0.3277 0.3277
0.2643 0.2122 0.2122 0.2252 0.2252 0.1612 0.1612 0.1992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 14840.45405083
-Hartree energ DENC = -26689.86957622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 198.03552890
PAW double counting = 39548.26556962 -38880.41976472
entropy T*S EENTRO = -0.05887365
eigenvalues EBANDS = -2044.60100412
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -229.98844545 eV
energy without entropy = -229.92957181 energy(sigma->0) = -229.96882090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.1171079E-01 (-0.5047752E-03)
number of electron 299.0000047 magnetization 0.5929452
augmentation part -6.0009415 magnetization -0.4593760
Broyden mixing:
rms(total) = 0.25907E+00 rms(broyden)= 0.25904E+00
rms(prec ) = 0.29036E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5566
2.4982 1.4494 1.4494 0.9948 0.9948 0.7038 0.4870 0.6068 0.6068 0.5962
0.5962 0.4633 0.4633 0.3460 0.3192 0.2691 0.2474 0.3374 0.3374 0.3574
0.3574 0.2629 0.2121 0.2121 0.2255 0.2255 0.1612 0.1612 0.2003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 14840.45405083
-Hartree energ DENC = -26689.75889389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 198.02794098
PAW double counting = 39545.31723838 -38877.46999763
entropy T*S EENTRO = -0.05609034
eigenvalues EBANDS = -2044.72002848
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -230.00015624 eV
energy without entropy = -229.94406591 energy(sigma->0) = -229.98145946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3222
total energy-change (2. order) : 0.1535339E-01 (-0.1973393E-02)
number of electron 299.0000048 magnetization 0.5968396
augmentation part -6.0029024 magnetization -0.5306975
Broyden mixing:
rms(total) = 0.25328E+00 rms(broyden)= 0.25327E+00
rms(prec ) = 0.28494E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5382
2.4983 1.4493 1.4493 0.9950 0.9950 0.7025 0.4876 0.6074 0.6074 0.5958
0.5958 0.4608 0.4608 0.3460 0.3191 0.2691 0.2474 0.3375 0.3375 0.3567
0.3567 0.2629 0.2121 0.2121 0.2255 0.2255 0.1612 0.1612 0.2003 0.0088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 14840.45405083
-Hartree energ DENC = -26689.95754078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 198.03881240
PAW double counting = 39546.55414086 -38878.70800496
entropy T*S EENTRO = -0.05578988
eigenvalues EBANDS = -2044.51609522
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -229.98480285 eV
energy without entropy = -229.92901297 energy(sigma->0) = -229.96620623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3393
total energy-change (2. order) :-0.5556791E-02 (-0.1606429E-02)
number of electron 299.0000047 magnetization 0.5964981
augmentation part -5.9828310 magnetization -0.5351208
Broyden mixing:
rms(total) = 0.20301E+00 rms(broyden)= 0.20294E+00
rms(prec ) = 0.22742E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5559
2.5227 1.4643 1.4643 0.9932 0.9932 0.8200 0.4857 0.5708 0.5708 0.6099
0.6099 0.5781 0.5781 0.3555 0.3250 0.2970 0.2695 0.2473 0.3926 0.3926
0.3606 0.3360 0.3360 0.2636 0.2121 0.2121 0.2254 0.2254 0.1612 0.1612
0.2000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 14840.45405083
-Hartree energ DENC = -26689.78952574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 198.02534895
PAW double counting = 39540.87651546 -38873.02710477
entropy T*S EENTRO = -0.05189441
eigenvalues EBANDS = -2044.68337386
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -229.99035965 eV
energy without entropy = -229.93846523 energy(sigma->0) = -229.97306151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3186
total energy-change (2. order) :-0.8074263E-04 (-0.8458253E-04)
number of electron 299.0000047 magnetization 0.5999390
augmentation part -5.9782679 magnetization -0.5367965
Broyden mixing:
rms(total) = 0.19271E+00 rms(broyden)= 0.19270E+00
rms(prec ) = 0.21599E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5643
2.5074 1.4468 1.4468 0.9560 0.9803 0.9803 0.6438 0.6438 0.6309 0.6309
0.4968 0.5989 0.5989 0.3993 0.3405 0.3157 0.2692 0.2474 0.4323 0.4323
0.3343 0.3343 0.3651 0.3651 0.2634 0.2121 0.2121 0.2254 0.2254 0.1612
0.1612 0.2001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 14840.45405083
-Hartree energ DENC = -26689.80484278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 198.02311603
PAW double counting = 39540.73503414 -38872.88530267
entropy T*S EENTRO = -0.05105601
eigenvalues EBANDS = -2044.66706382
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -229.99044039 eV
energy without entropy = -229.93938438 energy(sigma->0) = -229.97342172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------