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 16:13:09
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 0.355 0.512 0.320- 23 2.18 11 2.35
2 0.817 0.712 0.420- 4 0.74
3 0.898 0.479 0.342- 23 2.18 29 2.59 9 2.65
4 0.749 0.694 0.443- 2 0.74
5 0.004 0.238 0.432- 49 1.64 25 2.29 6 2.29 16 2.33
6 0.254 0.238 0.317- 58 1.42 69 1.70 49 1.88 24 2.29 5 2.29 8 2.33
7 0.004 0.311 0.062- 53 0.59 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 3 2.65
10 0.254 0.388 0.313- 9 2.34 28 2.34 8 2.37
11 0.187 0.584 0.389- 41 2.11 1 2.35
12 0.025 0.606 0.095-
13 0.229 0.539 0.642- 32 1.72
14 0.079 0.643 0.694- 32 2.14 33 2.50
15 0.254 0.238 0.817- 54 1.81 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- 15 2.33 16 2.34 19 2.37
18 0.004 0.388 0.936- 67 1.42 22 2.26 38 2.34 19 2.34 7 2.37
19 0.254 0.388 0.813- 61 1.56 67 1.59 46 1.77 37 2.34 18 2.34 17 2.37
20 0.863 0.573 0.837- 48 1.91 33 2.23 32 2.43
21 0.541 0.226 0.533- 24 1.17 75 1.41
22 0.889 0.449 0.062- 18 2.26
23 0.120 0.491 0.220- 1 2.18 3 2.18
24 0.504 0.238 0.432- 21 1.17 75 1.79 58 1.96 6 2.29 25 2.29
25 0.754 0.238 0.317- 52 1.55 24 2.29 5 2.29 27 2.33
26 0.504 0.311 0.062- 50 1.10 34 2.33 8 2.34 27 2.34 37 2.37
27 0.754 0.311 0.186- 44 0.20 50 1.52 52 1.68 53 1.78 25 2.33 7 2.34 26 2.34 29 2.37
28 0.504 0.388 0.436- 10 2.34 29 2.34
29 0.754 0.388 0.313- 9 2.34 28 2.34 27 2.37 3 2.59
30 0.674 0.484 0.827- 65 1.71 38 2.51
31 0.500 0.682 0.860- 55 1.55 60 1.56 66 1.58 33 2.62
32 0.020 0.563 0.644- 13 1.72 41 2.09 14 2.14 20 2.43
33 0.757 0.641 0.732- 74 1.17 57 2.18 20 2.23 14 2.50 31 2.62
34 0.504 0.238 0.932- 71 1.38 35 2.29 15 2.29 26 2.33
35 0.754 0.238 0.817- 34 2.29 56 2.31 36 2.33
36 0.754 0.311 0.686- 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 2.51
39 0.967 0.778 0.693- 57 2.22
40 0.807 0.867 0.057-
41 1.000 0.620 0.504- 32 2.09 11 2.11
42 0.594 0.943 0.637-
43 0.073 0.767 0.363-
44 0.762 0.319 0.187- 27 0.20 50 1.65
45 0.926 0.668 0.917-
46 0.121 0.424 0.710- 19 1.77
47 0.745 0.666 0.026- 62 1.06
48 0.903 0.536 0.989- 65 1.14 20 1.91
49 0.198 0.221 0.481- 5 1.64 6 1.88
50 0.613 0.289 0.102- 26 1.10 52 1.41 27 1.52 44 1.65
51 0.303 0.175 0.984-
52 0.649 0.253 0.199- 50 1.41 25 1.55 27 1.68
53 0.955 0.308 0.104- 7 0.59 27 1.78
54 0.040 0.211 0.783- 73 0.79 15 1.81
55 0.305 0.691 0.828- 60 1.20 31 1.55
56 0.652 0.158 0.744- 35 2.31
57 0.793 0.723 0.793- 33 2.18 39 2.22
58 0.412 0.216 0.271- 69 0.45 6 1.42 24 1.96
59 0.397 0.904 0.749-
60 0.330 0.649 0.879- 55 1.20 31 1.56
61 0.438 0.405 0.769- 19 1.56
62 0.804 0.628 0.027- 47 1.06
63 0.878 0.680 0.187-
64 0.609 0.602 0.947-
65 0.797 0.514 0.937- 48 1.14 30 1.71
66 0.526 0.731 0.770- 31 1.58
67 0.109 0.425 0.872- 18 1.42 19 1.59
68 0.270 0.153 0.503-
69 0.414 0.199 0.258- 58 0.45 6 1.70
70 0.277 0.195 0.695-
71 0.650 0.215 0.984- 34 1.38
72 0.602 0.172 0.042-
73 0.056 0.226 0.720- 54 0.79
74 0.756 0.636 0.625- 33 1.17
75 0.410 0.187 0.525- 21 1.41 24 1.79
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.355048930 0.512113540 0.319902870
0.817008600 0.711786320 0.419926630
0.898212040 0.478975570 0.342468080
0.749192270 0.693729970 0.443143430
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
0.187346380 0.583734840 0.388988470
0.025050770 0.605609120 0.095491270
0.229299830 0.538970490 0.642218180
0.079293780 0.642853850 0.693890680
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
0.863453190 0.573102350 0.837399710
0.541345340 0.225935200 0.532896270
0.889042870 0.449383980 0.061948370
0.119588210 0.490687340 0.219607040
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
0.673731520 0.483569700 0.826679330
0.500410030 0.682181810 0.860112400
0.019728890 0.562994500 0.643899100
0.756982960 0.641488340 0.731783700
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
0.967016170 0.777934480 0.692710170
0.807405360 0.866520320 0.056727680
0.999898790 0.619638980 0.504399160
0.594017710 0.942949150 0.636866790
0.073374990 0.766785060 0.363237920
0.761878050 0.318687070 0.187220900
0.925621030 0.668044880 0.917334930
0.120916400 0.424460680 0.709850830
0.744649310 0.665511860 0.025661070
0.903247690 0.536125100 0.988928140
0.197647490 0.221006510 0.481393980
0.613404710 0.288719150 0.102327660
0.303010440 0.174813540 0.984278350
0.649027460 0.252755720 0.198812620
0.954896580 0.308318330 0.103553420
0.040288020 0.210781140 0.782690570
0.305201680 0.690594110 0.827530620
0.651775040 0.158344560 0.743760200
0.792615620 0.722610230 0.793232750
0.411561310 0.216257240 0.270723410
0.397354800 0.903549640 0.748534000
0.329523050 0.649412870 0.878947990
0.438244530 0.405274410 0.769044870
0.804264200 0.627605910 0.026722480
0.878343720 0.679730150 0.186760280
0.608636330 0.602039920 0.946719310
0.796513780 0.514369630 0.936865850
0.526193480 0.730533760 0.769634200
0.109386490 0.424633640 0.871825280
0.269733490 0.153432540 0.502982710
0.414075510 0.199221600 0.257608700
0.276820800 0.195229710 0.695236570
0.650227730 0.215389030 0.984056430
0.601837030 0.171920890 0.041714390
0.056432610 0.226345510 0.720409990
0.755546110 0.635716240 0.625022100
0.409949990 0.186931130 0.524907550
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)
0.35504893 0.51211354 0.31990287
0.81700860 0.71178632 0.41992663
0.89821204 0.47897557 0.34246808
0.74919227 0.69372997 0.44314343
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
0.18734638 0.58373484 0.38898847
0.02505077 0.60560912 0.09549127
0.22929983 0.53897049 0.64221818
0.07929378 0.64285385 0.69389068
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
0.86345319 0.57310235 0.83739971
0.54134534 0.22593520 0.53289627
0.88904287 0.44938398 0.06194837
0.11958821 0.49068734 0.21960704
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
0.67373152 0.48356970 0.82667933
0.50041003 0.68218181 0.86011240
0.01972889 0.56299450 0.64389910
0.75698296 0.64148834 0.73178370
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
0.96701617 0.77793448 0.69271017
0.80740536 0.86652032 0.05672768
0.99989879 0.61963898 0.50439916
0.59401771 0.94294915 0.63686679
0.07337499 0.76678506 0.36323792
0.76187805 0.31868707 0.18722090
0.92562103 0.66804488 0.91733493
0.12091640 0.42446068 0.70985083
0.74464931 0.66551186 0.02566107
0.90324769 0.53612510 0.98892814
0.19764749 0.22100651 0.48139398
0.61340471 0.28871915 0.10232766
0.30301044 0.17481354 0.98427835
0.64902746 0.25275572 0.19881262
0.95489658 0.30831833 0.10355342
0.04028802 0.21078114 0.78269057
0.30520168 0.69059411 0.82753062
0.65177504 0.15834456 0.74376020
0.79261562 0.72261023 0.79323275
0.41156131 0.21625724 0.27072341
0.39735480 0.90354964 0.74853400
0.32952305 0.64941287 0.87894799
0.43824453 0.40527441 0.76904487
0.80426420 0.62760591 0.02672248
0.87834372 0.67973015 0.18676028
0.60863633 0.60203992 0.94671931
0.79651378 0.51436963 0.93686585
0.52619348 0.73053376 0.76963420
0.10938649 0.42463364 0.87182528
0.26973349 0.15343254 0.50298271
0.41407551 0.19922160 0.25760870
0.27682080 0.19522971 0.69523657
0.65022773 0.21538903 0.98405643
0.60183703 0.17192089 0.04171439
0.05643261 0.22634551 0.72040999
0.75554611 0.63571624 0.62502210
0.40994999 0.18693113 0.52490755
position of ions in cartesian coordinates (Angst):
2.72077546 12.96988994 3.46687058
6.26081860 18.02684270 4.55085407
6.88308868 12.13063108 3.71141562
5.74113528 17.56954397 4.80246057
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
1.43565404 14.78378530 4.21556919
0.19196656 15.33777769 1.03486372
1.75714753 13.65007442 6.95988539
0.60763617 16.28104518 7.51987371
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
6.61672814 14.51450474 9.07511838
4.14838347 5.72208006 5.77513543
6.81282442 11.38118855 0.67135059
0.91641641 12.42724571 2.37993859
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
5.16287201 12.24698294 8.95893884
3.83469210 17.27707296 9.32126171
0.15118446 14.25851131 6.97810196
5.80083612 16.24646200 7.93053022
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
7.41034161 19.70212423 7.50708022
6.18722801 21.94566693 0.61477262
7.66232442 15.69310074 5.46630484
4.55201711 23.88131876 6.90189099
0.56227989 19.41975179 3.93650378
5.83834768 8.07113247 2.02896157
7.09312651 16.91903824 9.94139714
0.92659446 10.74997607 7.69283801
5.70632213 16.85488647 0.27809569
6.92167737 13.57801151 10.71727137
1.51459248 5.59725507 5.21699172
4.70058163 7.31215894 1.10895146
2.32199930 4.42736268 10.66688039
4.97356233 6.40134192 2.15458405
7.31746798 7.80853169 1.12223534
0.30873113 5.33828531 8.48222121
2.33879099 17.49012455 8.96816449
4.99461731 4.01026600 8.06032267
6.07389276 18.30097121 8.59646955
3.15383547 5.47697411 2.93389998
3.04496957 22.88347889 8.11205758
2.52516808 16.44716023 9.52538789
3.35831166 10.26406076 8.33433921
6.16315699 15.89487280 0.28959846
6.73083576 17.21498172 2.02396971
4.66404106 15.24738342 10.25984331
6.10376475 13.02702812 10.15305880
4.03227326 18.50164411 8.34072593
0.83823961 10.75435649 9.44819723
2.06699471 3.88586319 5.45095440
3.17310204 5.04552609 2.79177246
2.12130547 4.94442668 7.53445947
4.98276012 5.45498565 10.66447539
4.61193734 4.35410284 0.45206969
0.43244873 5.73247166 7.80727037
5.78982540 16.10027664 6.77352700
3.14148777 4.73425518 5.68855960
--------------------------------------------------------------------------------------------------------
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 477780. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8412. kBytes
fftplans : 26165. kBytes
grid : 99554. kBytes
one-center: 460. kBytes
wavefun : 313189. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 299.0000000 magnetization 0.4450000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2356
Maximum index for augmentation-charges 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 : 3159
total energy-change (2. order) : 0.3675450E+04 (-0.1032106E+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 = 16329.85349459
-Hartree energ DENC = -25752.46933865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 166.44444091
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.00973358
eigenvalues EBANDS = -543.25168149
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3675.44958348 eV
energy without entropy = 3675.43984990 energy(sigma->0) = 3675.44633895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4149
total energy-change (2. order) :-0.2108311E+04 (-0.2027498E+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 = 16329.85349459
-Hartree energ DENC = -25752.46933865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 166.44444091
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.01190762
eigenvalues EBANDS = -2651.56510083
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1567.13833817 eV
energy without entropy = 1567.12643055 energy(sigma->0) = 1567.13436897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4023
total energy-change (2. order) :-0.3584079E+03 (-0.3464244E+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 = 16329.85349459
-Hartree energ DENC = -25752.46933865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 166.44444091
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.01469517
eigenvalues EBANDS = -3009.94644113
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1208.73039509 eV
energy without entropy = 1208.74509026 energy(sigma->0) = 1208.73529348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4311
total energy-change (2. order) :-0.2041175E+02 (-0.1973468E+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 = 16329.85349459
-Hartree energ DENC = -25752.46933865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 166.44444091
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.00479212
eigenvalues EBANDS = -3030.37768198
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1188.31864152 eV
energy without entropy = 1188.31384940 energy(sigma->0) = 1188.31704415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4266
total energy-change (2. order) :-0.7158672E+00 (-0.7076197E+00)
number of electron 299.0000089 magnetization 0.4121022
augmentation part -2.1412065 magnetization 0.3220332
Broyden mixing:
rms(total) = 0.40519E+03 rms(broyden)= 0.40519E+03
rms(prec ) = 0.40520E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16329.85349459
-Hartree energ DENC = -25752.46933865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 166.44444091
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.00228239
eigenvalues EBANDS = -3031.09103941
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1187.60277436 eV
energy without entropy = 1187.60049198 energy(sigma->0) = 1187.60201357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4158
total energy-change (2. order) : 0.7854896E+02 (-0.3582137E+02)
number of electron 299.0000067 magnetization 0.3591475
augmentation part -8.2470763 magnetization 0.2709618
Broyden mixing:
rms(total) = 0.18002E+03 rms(broyden)= 0.18002E+03
rms(prec ) = 0.18005E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7484
1.7484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16329.85349459
-Hartree energ DENC = -26390.99668606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 197.55889805
PAW double counting = 17984148.98402845-17983493.86829741
entropy T*S EENTRO = -0.00847031
eigenvalues EBANDS = -2323.57685317
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1266.15173802 eV
energy without entropy = 1266.16020833 energy(sigma->0) = 1266.15456146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 5085
total energy-change (2. order) :-0.5618720E+03 (-0.2841475E+03)
number of electron 299.0000059 magnetization 0.3213123
augmentation part -2.2128908 magnetization 0.3172411
Broyden mixing:
rms(total) = 0.32702E+02 rms(broyden)= 0.32700E+02
rms(prec ) = 0.34906E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5198
1.0478 1.9917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16329.85349459
-Hartree energ DENC = -26037.47558065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.30087031
PAW double counting = 57253336.62838976-57252695.83653178
entropy T*S EENTRO = 0.00560296
eigenvalues EBANDS = -3206.40213633
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 704.27973276 eV
energy without entropy = 704.27412979 energy(sigma->0) = 704.27786510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 5697
total energy-change (2. order) :-0.1159593E+04 (-0.2721440E+04)
number of electron 299.0000039 magnetization 0.3192750
augmentation part -4.0378634 magnetization -0.1162741
Broyden mixing:
rms(total) = 0.13046E+03 rms(broyden)= 0.13046E+03
rms(prec ) = 0.13299E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0587
1.9252 1.1786 0.0724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16329.85349459
-Hartree energ DENC = -26297.53776465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.58920184
PAW double counting = 63674176.69045360-63673539.23959095
entropy T*S EENTRO = 0.01037144
eigenvalues EBANDS = -4113.88482609
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -455.31303632 eV
energy without entropy = -455.32340776 energy(sigma->0) = -455.31649347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3870
total energy-change (2. order) : 0.4584847E+03 (-0.3613478E+03)
number of electron 299.0000053 magnetization 0.2957676
augmentation part -4.9425618 magnetization 0.0225280
Broyden mixing:
rms(total) = 0.96109E+02 rms(broyden)= 0.96109E+02
rms(prec ) = 0.98925E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9927
2.0213 1.3410 0.3041 0.3041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16329.85349459
-Hartree energ DENC = -26006.84756673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 187.82136694
PAW double counting = 60328526.51952038-60327886.96309990
entropy T*S EENTRO = -0.02263503
eigenvalues EBANDS = -3945.39506075
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.17164341 eV
energy without entropy = 3.19427843 energy(sigma->0) = 3.17918841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4599
total energy-change (2. order) : 0.1144855E+04 (-0.2390865E+03)
number of electron 299.0000017 magnetization 0.2204473
augmentation part -5.1922722 magnetization 0.4646293
Broyden mixing:
rms(total) = 0.65472E+02 rms(broyden)= 0.65472E+02
rms(prec ) = 0.66840E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0115
2.0814 1.6346 0.5024 0.5024 0.3368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16329.85349459
-Hartree energ DENC = -26342.51660780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 192.73339099
PAW double counting = 61081421.22985856-61080785.40043199
entropy T*S EENTRO = -0.00496660
eigenvalues EBANDS = -2466.07360834
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1148.02675330 eV
energy without entropy = 1148.03171990 energy(sigma->0) = 1148.02840883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4950
total energy-change (2. order) : 0.1526516E+03 (-0.4705677E+03)
number of electron 299.0000058 magnetization 0.2007252
augmentation part -6.8334230 magnetization 0.1497913
Broyden mixing:
rms(total) = 0.13827E+02 rms(broyden)= 0.13825E+02
rms(prec ) = 0.14805E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0215
2.4420 1.7080 0.5768 0.5768 0.4127 0.4127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16329.85349459
-Hartree energ DENC = -26035.14843044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 205.39160365
PAW double counting = 59594764.12770463-59594131.32810081
entropy T*S EENTRO = -0.02170419
eigenvalues EBANDS = -2630.40186473
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1300.67832659 eV
energy without entropy = 1300.70003078 energy(sigma->0) = 1300.68556132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4869
total energy-change (2. order) :-0.1001573E+03 (-0.2722942E+03)
number of electron 299.0000079 magnetization 0.2249618
augmentation part -4.5795248 magnetization -0.4004697
Broyden mixing:
rms(total) = 0.21124E+02 rms(broyden)= 0.21123E+02
rms(prec ) = 0.22373E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9038
2.1281 1.8406 0.5435 0.5435 0.5633 0.3538 0.3538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16329.85349459
-Hartree energ DENC = -26489.35032218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.32241592
PAW double counting = 59408099.51767227-59407463.64329074
entropy T*S EENTRO = 0.00483768
eigenvalues EBANDS = -2269.38944355
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1200.52098787 eV
energy without entropy = 1200.51615020 energy(sigma->0) = 1200.51937532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4140
total energy-change (2. order) : 0.4988485E+02 (-0.1185848E+03)
number of electron 299.0000056 magnetization 0.2244691
augmentation part -4.0730972 magnetization 0.2210867
Broyden mixing:
rms(total) = 0.33014E+02 rms(broyden)= 0.33013E+02
rms(prec ) = 0.33412E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8265
2.1290 1.7951 0.5685 0.5685 0.6425 0.3131 0.3131 0.2821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16329.85349459
-Hartree energ DENC = -26078.73164805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 193.79664524
PAW double counting = 59531422.08839715-59530785.05095181
entropy T*S EENTRO = -0.00743672
eigenvalues EBANDS = -2629.74828964
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1250.40583464 eV
energy without entropy = 1250.41327137 energy(sigma->0) = 1250.40831355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3879
total energy-change (2. order) :-0.6316667E+01 (-0.3181642E+02)
number of electron 299.0000058 magnetization 0.2222538
augmentation part -3.9156744 magnetization 0.1661524
Broyden mixing:
rms(total) = 0.47492E+02 rms(broyden)= 0.47492E+02
rms(prec ) = 0.47717E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7387
2.1447 1.7901 0.5687 0.5687 0.6436 0.3160 0.3160 0.2839 0.0168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16329.85349459
-Hartree energ DENC = -26121.12921992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.11284271
PAW double counting = 59608232.18382126-59607595.12698346
entropy T*S EENTRO = 0.11142839
eigenvalues EBANDS = -2594.12184012
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1244.08916735 eV
energy without entropy = 1243.97773896 energy(sigma->0) = 1244.05202455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3708
total energy-change (2. order) :-0.1755175E+01 (-0.1972640E+01)
number of electron 299.0000058 magnetization 0.2231804
augmentation part -3.9389694 magnetization 0.1570364
Broyden mixing:
rms(total) = 0.50390E+02 rms(broyden)= 0.50390E+02
rms(prec ) = 0.50603E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6968
2.1255 1.7692 0.6401 0.5741 0.5741 0.3204 0.3204 0.2817 0.1913 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16329.85349459
-Hartree energ DENC = -26117.71836922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.48788743
PAW double counting = 59606273.45827672-59605636.50753595
entropy T*S EENTRO = 0.04994005
eigenvalues EBANDS = -2599.49532530
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1242.33399220 eV
energy without entropy = 1242.28405215 energy(sigma->0) = 1242.31734552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4122
total energy-change (2. order) :-0.4126048E+01 (-0.1032136E+01)
number of electron 299.0000058 magnetization 0.2215938
augmentation part -3.6277574 magnetization 0.1644726
Broyden mixing:
rms(total) = 0.51063E+02 rms(broyden)= 0.51063E+02
rms(prec ) = 0.51278E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7116
2.2165 1.7962 0.6044 0.6044 0.6386 0.3715 0.3715 0.3516 0.3516 0.2788
0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16329.85349459
-Hartree energ DENC = -26112.03852592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.41070136
PAW double counting = 59613425.03962418-59612788.20248993
entropy T*S EENTRO = 0.02313819
eigenvalues EBANDS = -2609.08362199
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1238.20794435 eV
energy without entropy = 1238.18480617 energy(sigma->0) = 1238.20023163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3933
total energy-change (2. order) : 0.1028557E+02 (-0.8370494E+00)
number of electron 299.0000062 magnetization 0.2622493
augmentation part -3.5336568 magnetization -0.0212052
Broyden mixing:
rms(total) = 0.51550E+02 rms(broyden)= 0.51550E+02
rms(prec ) = 0.51711E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7570
2.5302 1.5852 0.7235 0.7235 0.6016 0.6016 0.5299 0.4002 0.4002 0.4569
0.2658 0.2658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16329.85349459
-Hartree energ DENC = -26113.43027546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 193.43558217
PAW double counting = 59641497.36519323-59640860.16141310
entropy T*S EENTRO = -0.07790286
eigenvalues EBANDS = -2596.69679033
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1248.49351213 eV
energy without entropy = 1248.57141499 energy(sigma->0) = 1248.51947975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3393
total energy-change (2. order) : 0.1672167E+02 (-0.5084225E+01)
number of electron 299.0000069 magnetization 0.3166850
augmentation part -3.1771789 magnetization -0.5776064
Broyden mixing:
rms(total) = 0.45361E+02 rms(broyden)= 0.45361E+02
rms(prec ) = 0.45525E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7587
2.5589 1.5747 0.9134 0.9134 0.5938 0.5938 0.5309 0.4872 0.4872 0.3408
0.3408 0.2819 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16329.85349459
-Hartree energ DENC = -26137.95849798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 192.63228886
PAW double counting = 61121304.53176253-61120667.04658367
entropy T*S EENTRO = -0.02445575
eigenvalues EBANDS = -2554.97845309
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1265.21517937 eV
energy without entropy = 1265.23963512 energy(sigma->0) = 1265.22333128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4437
total energy-change (2. order) :-0.4184665E+01 (-0.1844162E+02)
number of electron 299.0000062 magnetization 0.3136999
augmentation part -4.3451203 magnetization 0.6489837
Broyden mixing:
rms(total) = 0.40610E+02 rms(broyden)= 0.40609E+02
rms(prec ) = 0.40681E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7135
2.5737 1.5598 0.9485 0.9485 0.6035 0.6035 0.4751 0.4751 0.4859 0.3316
0.3316 0.2889 0.2375 0.1259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16329.85349459
-Hartree energ DENC = -26085.79125064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 193.40873531
PAW double counting = 61478735.75972362-61478097.57611184
entropy T*S EENTRO = 0.03244300
eigenvalues EBANDS = -2612.86214364
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1261.03051431 eV
energy without entropy = 1260.99807131 energy(sigma->0) = 1261.01969997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3429
total energy-change (2. order) : 0.3569129E+02 (-0.1745482E+02)
number of electron 299.0000058 magnetization 0.3284474
augmentation part -3.7990420 magnetization -0.7155510
Broyden mixing:
rms(total) = 0.35286E+02 rms(broyden)= 0.35285E+02
rms(prec ) = 0.35315E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6820
2.5688 1.5567 1.0019 1.0019 0.5956 0.5956 0.4526 0.4526 0.4181 0.2860
0.2860 0.3253 0.2392 0.2392 0.2100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16329.85349459
-Hartree energ DENC = -26125.14806992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 193.27650632
PAW double counting = 61900936.90825876-61900298.51843436
entropy T*S EENTRO = -0.06596308
eigenvalues EBANDS = -2537.78960894
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1296.72180726 eV
energy without entropy = 1296.78777035 energy(sigma->0) = 1296.74379496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3924
total energy-change (2. order) :-0.9894673E+00 (-0.2379791E+01)
number of electron 299.0000067 magnetization 0.3331915
augmentation part -3.9284841 magnetization -0.2772534
Broyden mixing:
rms(total) = 0.31722E+02 rms(broyden)= 0.31722E+02
rms(prec ) = 0.31768E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6404
2.5686 1.5566 1.0014 1.0014 0.5954 0.5954 0.4529 0.4529 0.4199 0.2896
0.2896 0.3241 0.2382 0.2382 0.2112 0.0101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16329.85349459
-Hartree energ DENC = -26143.61584114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 192.96127577
PAW double counting = 62083816.49840032-62083178.01710735
entropy T*S EENTRO = -0.02849481
eigenvalues EBANDS = -2520.12501130
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1295.73233997 eV
energy without entropy = 1295.76083478 energy(sigma->0) = 1295.74183824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3636
total energy-change (2. order) :-0.8305469E+00 (-0.1821105E+00)
number of electron 299.0000071 magnetization 0.3273771
augmentation part -3.9010870 magnetization 0.0733297
Broyden mixing:
rms(total) = 0.31469E+02 rms(broyden)= 0.31469E+02
rms(prec ) = 0.31523E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6228
2.5729 1.5576 1.0053 1.0053 0.5844 0.5844 0.4474 0.4474 0.3310 0.3310
0.3940 0.3554 0.2512 0.2512 0.1716 0.1671 0.1309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16329.85349459
-Hartree energ DENC = -26145.19399307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 193.15600677
PAW double counting = 62083238.13279935-62082599.65086333
entropy T*S EENTRO = -0.01660322
eigenvalues EBANDS = -2519.58467191
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1294.90179306 eV
energy without entropy = 1294.91839628 energy(sigma->0) = 1294.90732747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3933
total energy-change (2. order) :-0.4458286E-02 (-0.2786011E-01)
number of electron 299.0000070 magnetization 0.3580439
augmentation part -3.9479605 magnetization 0.1234431
Broyden mixing:
rms(total) = 0.31581E+02 rms(broyden)= 0.31581E+02
rms(prec ) = 0.31633E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6138
2.5778 1.5574 0.9991 0.9991 0.5862 0.5862 0.2710 0.2710 0.4588 0.4588
0.3808 0.3808 0.3335 0.3335 0.2548 0.2548 0.1723 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16329.85349459
-Hartree energ DENC = -26147.77636098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 193.29177971
PAW double counting = 62077366.96627748-62076728.51810070
entropy T*S EENTRO = -0.03275215
eigenvalues EBANDS = -2517.09262706
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1294.89733478 eV
energy without entropy = 1294.93008693 energy(sigma->0) = 1294.90825216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3798
total energy-change (2. order) : 0.1264642E+01 (-0.2055673E+00)
number of electron 299.0000068 magnetization 0.4126689
augmentation part -3.9729528 magnetization -0.1878604
Broyden mixing:
rms(total) = 0.31658E+02 rms(broyden)= 0.31658E+02
rms(prec ) = 0.31708E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6227
2.5830 1.5573 0.9787 0.9787 0.5124 0.5124 0.5913 0.5913 0.4684 0.4684
0.3600 0.3600 0.4045 0.3385 0.2798 0.2798 0.2275 0.1696 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16329.85349459
-Hartree energ DENC = -26142.33376681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 193.46743353
PAW double counting = 62077769.32683980-62077130.86521812
entropy T*S EENTRO = 0.04595298
eigenvalues EBANDS = -2521.53838311
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1296.16197676 eV
energy without entropy = 1296.11602378 energy(sigma->0) = 1296.14665910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3861
total energy-change (2. order) : 0.1447857E+01 (-0.1032578E+00)
number of electron 299.0000069 magnetization 0.6855983
augmentation part -3.9960749 magnetization 0.2698499
Broyden mixing:
rms(total) = 0.31628E+02 rms(broyden)= 0.31628E+02
rms(prec ) = 0.31667E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6537
2.5953 1.5482 0.9677 0.9677 0.8765 0.8765 0.5857 0.5857 0.5018 0.5018
0.4059 0.4059 0.4057 0.3298 0.3298 0.3384 0.2515 0.2515 0.1747 0.1747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16329.85349459
-Hartree energ DENC = -26138.58674887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.03049272
PAW double counting = 62091233.53098539-62090595.06186525
entropy T*S EENTRO = -0.04114151
eigenvalues EBANDS = -2524.32100741
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1297.60983357 eV
energy without entropy = 1297.65097508 energy(sigma->0) = 1297.62354741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3798
total energy-change (2. order) : 0.2023381E+02 (-0.6198670E+01)
number of electron 299.0000057 magnetization 0.7798999
augmentation part -4.0039687 magnetization 2.0964914
Broyden mixing:
rms(total) = 0.30851E+02 rms(broyden)= 0.30851E+02
rms(prec ) = 0.30877E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6455
2.5963 1.5446 1.1127 1.1127 0.8564 0.8564 0.5868 0.5868 0.4931 0.4931
0.4054 0.4054 0.4137 0.3390 0.3390 0.3169 0.2551 0.2551 0.2386 0.1744
0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16329.85349459
-Hartree energ DENC = -26151.56378035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 205.08534313
PAW double counting = 62306733.39268883-62306094.58680326
entropy T*S EENTRO = 0.00692294
eigenvalues EBANDS = -2502.54985069
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1317.84363909 eV
energy without entropy = 1317.83671615 energy(sigma->0) = 1317.84133144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3465
total energy-change (2. order) : 0.1901050E+02 (-0.5188585E+01)
number of electron 299.0000070 magnetization 0.7626052
augmentation part -3.8160210 magnetization 2.5650229
Broyden mixing:
rms(total) = 0.26665E+02 rms(broyden)= 0.26665E+02
rms(prec ) = 0.26692E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6333
2.6008 1.5423 1.1622 1.1622 0.8653 0.8653 0.5909 0.5909 0.4894 0.4894
0.3949 0.3949 0.4039 0.3463 0.3463 0.3281 0.2689 0.2689 0.2351 0.2351
0.1754 0.1754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16329.85349459
-Hartree energ DENC = -26158.55025919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.52827569
PAW double counting = 62502781.03582202-62502141.72801769
entropy T*S EENTRO = 0.01857001
eigenvalues EBANDS = -2491.50937212
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1336.85413721 eV
energy without entropy = 1336.83556721 energy(sigma->0) = 1336.84794721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3564
total energy-change (2. order) :-0.7086420E+00 (-0.3937161E+00)
number of electron 299.0000069 magnetization 0.7270942
augmentation part -3.9139422 magnetization 2.6105535
Broyden mixing:
rms(total) = 0.26060E+02 rms(broyden)= 0.26060E+02
rms(prec ) = 0.26088E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6328
2.6072 1.5500 1.2496 1.2496 0.8590 0.8590 0.5767 0.5767 0.5232 0.5232
0.4066 0.4066 0.4166 0.3274 0.3274 0.3454 0.3454 0.2968 0.2560 0.2560
0.2461 0.1751 0.1751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16329.85349459
-Hartree energ DENC = -26165.58477356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.18948445
PAW double counting = 62518447.78088279-62517808.53253594
entropy T*S EENTRO = 0.02367791
eigenvalues EBANDS = -2484.79035890
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1336.14549523 eV
energy without entropy = 1336.12181733 energy(sigma->0) = 1336.13760260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3636
total energy-change (2. order) : 0.2612617E+01 (-0.2608667E+00)
number of electron 299.0000069 magnetization 0.6828549
augmentation part -4.0851613 magnetization 3.1647940
Broyden mixing:
rms(total) = 0.26035E+02 rms(broyden)= 0.26035E+02
rms(prec ) = 0.26067E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6069
2.6069 1.5501 1.2492 1.2492 0.8598 0.8598 0.5768 0.5768 0.5230 0.5230
0.4068 0.4068 0.4164 0.3268 0.3268 0.3455 0.3455 0.2973 0.2555 0.2555
0.2457 0.1750 0.1750 0.0111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16329.85349459
-Hartree energ DENC = -26167.29308144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 221.45738722
PAW double counting = 62495311.94580325-62494672.70166884
entropy T*S EENTRO = -0.01047110
eigenvalues EBANDS = -2482.69897566
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1338.75811192 eV
energy without entropy = 1338.76858302 energy(sigma->0) = 1338.76160228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3393
total energy-change (2. order) :-0.2803764E+01 (-0.5506355E-01)
number of electron 299.0000067 magnetization 0.6931397
augmentation part -4.0981184 magnetization 3.3361357
Broyden mixing:
rms(total) = 0.25633E+02 rms(broyden)= 0.25633E+02
rms(prec ) = 0.25664E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6119
2.6204 1.5486 1.2951 1.2951 0.8363 0.8363 0.5981 0.5981 0.3428 0.4482
0.4482 0.5058 0.5058 0.4037 0.3538 0.3538 0.3071 0.3071 0.3044 0.2775
0.2775 0.2424 0.2424 0.1750 0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16329.85349459
-Hartree energ DENC = -26171.01012083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.16991722
PAW double counting = 62496935.62565529-62496296.46709169
entropy T*S EENTRO = -0.01147121
eigenvalues EBANDS = -2479.41165888
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1335.95434837 eV
energy without entropy = 1335.96581958 energy(sigma->0) = 1335.95817211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3789
total energy-change (2. order) : 0.8402930E+00 (-0.7348830E-02)
number of electron 299.0000068 magnetization 0.6429477
augmentation part -4.0968782 magnetization 3.2905249
Broyden mixing:
rms(total) = 0.25612E+02 rms(broyden)= 0.25612E+02
rms(prec ) = 0.25642E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6055
2.6152 1.5456 1.2908 1.2908 0.8401 0.8401 0.5981 0.5981 0.3839 0.3839
0.4425 0.4425 0.4922 0.4922 0.3613 0.3613 0.3161 0.3161 0.3771 0.3305
0.2886 0.2886 0.2483 0.2483 0.1750 0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16329.85349459
-Hartree energ DENC = -26170.73092135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.75838027
PAW double counting = 62495831.07100163-62495191.89351441
entropy T*S EENTRO = -0.01288145
eigenvalues EBANDS = -2479.45654179
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1336.79464137 eV
energy without entropy = 1336.80752283 energy(sigma->0) = 1336.79893519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3501
total energy-change (2. order) :-0.1531614E+01 (-0.5635050E-01)
number of electron 299.0000066 magnetization 0.5262318
augmentation part -4.0827085 magnetization 3.1177887
Broyden mixing:
rms(total) = 0.25121E+02 rms(broyden)= 0.25121E+02
rms(prec ) = 0.25150E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6374
2.6123 1.5451 1.3257 1.3257 0.8122 0.8122 0.8226 0.8226 0.6368 0.6368
0.5056 0.5056 0.4866 0.4866 0.3468 0.3468 0.3642 0.3642 0.3828 0.3244
0.3244 0.3117 0.2529 0.2529 0.2519 0.1751 0.1751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16329.85349459
-Hartree energ DENC = -26176.79311796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.43794818
PAW double counting = 62514692.00777140-62514052.88222644
entropy T*S EENTRO = 0.00821442
eigenvalues EBANDS = -2473.57468045
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1335.26302763 eV
energy without entropy = 1335.25481321 energy(sigma->0) = 1335.26028949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) : 0.1132715E+01 (-0.2033560E+00)
number of electron 299.0000059 magnetization 0.3018243
augmentation part -4.2868273 magnetization 4.6118219
Broyden mixing:
rms(total) = 0.23125E+02 rms(broyden)= 0.23125E+02
rms(prec ) = 0.23159E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6421
2.6040 1.4154 1.4154 1.5511 0.9368 0.9368 0.8090 0.8090 0.6469 0.6469
0.5156 0.5156 0.4806 0.4806 0.3426 0.3426 0.3897 0.3897 0.3586 0.3586
0.3147 0.3147 0.2749 0.2749 0.2522 0.2522 0.1751 0.1751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16329.85349459
-Hartree energ DENC = -26199.91010224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 220.08103150
PAW double counting = 62610842.06470183-62610202.99819618
entropy T*S EENTRO = 0.01619213
eigenvalues EBANDS = -2450.91700274
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1336.39574279 eV
energy without entropy = 1336.37955066 energy(sigma->0) = 1336.39034541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3465
total energy-change (2. order) : 0.4058814E+01 (-0.1123078E+01)
number of electron 299.0000060 magnetization -0.7398305
augmentation part -4.2577899 magnetization 3.4893048
Broyden mixing:
rms(total) = 0.21322E+02 rms(broyden)= 0.21322E+02
rms(prec ) = 0.21355E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6920
2.5594 1.8699 1.8699 1.5896 1.0837 1.0837 0.8450 0.8450 0.5789 0.5789
0.5697 0.5697 0.5724 0.5724 0.4580 0.4580 0.4431 0.3656 0.3656 0.3524
0.3524 0.3384 0.3384 0.2755 0.2755 0.2539 0.2539 0.1751 0.1751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16329.85349459
-Hartree energ DENC = -26194.99962197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 223.34318270
PAW double counting = 62679094.88696755-62678455.79846931
entropy T*S EENTRO = 0.03174539
eigenvalues EBANDS = -2455.06836564
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1340.45455721 eV
energy without entropy = 1340.42281182 energy(sigma->0) = 1340.44397541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 4446
total energy-change (2. order) :-0.3305538E+04 (-0.3063928E+04)
number of electron 299.0000059 magnetization -0.7402183
augmentation part -4.6164590 magnetization 3.0892295
Broyden mixing:
rms(total) = 0.11259E+04 rms(broyden)= 0.11259E+04
rms(prec ) = 0.11259E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6702
2.5587 1.8786 1.8786 1.5914 1.0871 1.0871 0.8457 0.8457 0.5814 0.5814
0.5689 0.5689 0.5741 0.5741 0.4590 0.4590 0.4449 0.3653 0.3653 0.3526
0.3526 0.3385 0.3385 0.2755 0.2755 0.2539 0.2539 0.1751 0.1751 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16329.85349459
-Hartree energ DENC = -26256.24408218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 233.37560196
PAW double counting = 63118165.26744293-63117533.23424678
entropy T*S EENTRO = -0.00794010
eigenvalues EBANDS = -5702.29981942
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1965.08392511 eV
energy without entropy = -1965.07598501 energy(sigma->0) = -1965.08127841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3843
total energy-change (2. order) : 0.1740219E+04 (-0.1576642E+03)
number of electron 299.0000052 magnetization -0.7655551
augmentation part -4.7490214 magnetization 0.5882915
Broyden mixing:
rms(total) = 0.11725E+04 rms(broyden)= 0.11725E+04
rms(prec ) = 0.11725E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6489
2.5582 1.8813 1.8813 1.5921 1.0878 1.0878 0.8461 0.8461 0.5820 0.5820
0.5693 0.5693 0.5743 0.5743 0.4587 0.4587 0.4455 0.3653 0.3653 0.3527
0.3527 0.3385 0.3385 0.2754 0.2754 0.2539 0.2539 0.1751 0.1751 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16329.85349459
-Hartree energ DENC = -26256.36918101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 239.31171135
PAW double counting = 63118412.55916857-63117776.18546330
entropy T*S EENTRO = -0.00429552
eigenvalues EBANDS = -3972.23558410
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -224.86452553 eV
energy without entropy = -224.86023001 energy(sigma->0) = -224.86309369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3906
total energy-change (2. order) : 0.1584070E+04 (-0.3401591E+03)
number of electron 299.0000051 magnetization -1.6782728
augmentation part -4.7131742 magnetization 1.7188441
Broyden mixing:
rms(total) = 0.14904E+02 rms(broyden)= 0.14873E+02
rms(prec ) = 0.14992E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6334
2.5618 1.9036 1.9036 1.5954 1.0786 1.0786 0.8685 0.8685 0.5902 0.5902
0.5569 0.5569 0.5807 0.5807 0.4510 0.4510 0.4399 0.3647 0.3647 0.3562
0.3562 0.3328 0.3328 0.2754 0.2754 0.2540 0.2540 0.1751 0.1751 0.0976
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16329.85349459
-Hartree energ DENC = -26257.74223209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 245.96925945
PAW double counting = 63131739.45552409-63131101.59726924
entropy T*S EENTRO = -0.00680845
eigenvalues EBANDS = -2394.93249410
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1359.20509814 eV
energy without entropy = 1359.21190659 energy(sigma->0) = 1359.20736762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3663
total energy-change (2. order) :-0.2597962E+02 (-0.6472858E+01)
number of electron 299.0000054 magnetization -1.7377908
augmentation part -4.7747295 magnetization 0.4900236
Broyden mixing:
rms(total) = 0.80741E+01 rms(broyden)= 0.80711E+01
rms(prec ) = 0.84342E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6598
2.5845 1.9939 1.9939 1.6216 1.2319 1.2319 0.9351 0.9351 0.6499 0.6499
0.6320 0.6320 0.5326 0.5326 0.4589 0.4589 0.3650 0.3650 0.4025 0.4025
0.3890 0.3426 0.3426 0.3399 0.3399 0.2751 0.2751 0.2539 0.2539 0.1751
0.1751 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16329.85349459
-Hartree energ DENC = -26307.06706898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 233.12222042
PAW double counting = 63942751.06876538-63942113.43620402
entropy T*S EENTRO = -0.00351123
eigenvalues EBANDS = -2358.51784097
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1333.22547908 eV
energy without entropy = 1333.22899031 energy(sigma->0) = 1333.22664949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 8 1 9 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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