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 23:06:05
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 0.007 0.428 0.095- 67 1.08 18 2.00 22 2.37
2 0.813 0.773 0.456- 44 0.99 4 1.07 58 2.34
3 0.236 0.566 0.173- 64 0.81 46 1.27 62 1.40
4 0.792 0.808 0.404- 2 1.07 58 1.46 43 1.81 44 1.96
5 0.007 0.239 0.431- 49 2.09 25 2.29 6 2.29 16 2.33
6 0.257 0.239 0.316- 50 1.97 24 2.29 5 2.29 8 2.33
7 0.007 0.312 0.062- 8 2.34 27 2.34 18 2.37
8 0.257 0.312 0.186- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.007 0.388 0.435- 10 2.34 29 2.34 16 2.37
10 0.257 0.388 0.312- 9 2.34 28 2.34 8 2.37
11 0.869 0.575 0.550- 23 1.94
12 0.871 0.618 0.096- 45 1.66 47 1.88
13 0.038 0.404 0.750- 19 1.85 18 2.05 38 2.28 32 2.64 14 2.66
14 0.085 0.500 0.840- 31 1.99 13 2.66
15 0.257 0.239 0.816- 34 2.29 17 2.33
16 0.007 0.312 0.562- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.257 0.312 0.686- 15 2.33 16 2.34 19 2.37
18 0.007 0.388 0.935- 1 2.00 13 2.05 19 2.34 38 2.34 7 2.37
19 0.257 0.388 0.812- 13 1.85 30 2.02 18 2.34 37 2.34 17 2.37
20 0.524 0.460 0.060- 63 0.73 48 1.97 37 2.27 22 2.30 31 2.57
21 0.005 0.055 0.814-
22 0.751 0.457 0.199- 67 1.35 48 2.08 29 2.12 20 2.30 1 2.37
23 0.624 0.594 0.558- 40 1.57 11 1.94 59 2.36
24 0.507 0.239 0.431- 6 2.29 25 2.29
25 0.757 0.239 0.316- 5 2.29 24 2.29 27 2.33
26 0.507 0.312 0.062- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.757 0.312 0.186- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.507 0.388 0.435- 10 2.34 29 2.34
29 0.757 0.388 0.312- 22 2.12 9 2.34 28 2.34 27 2.37
30 0.392 0.454 0.763- 41 1.45 19 2.02 39 2.12 31 2.43 32 2.47 37 2.65
31 0.309 0.514 0.928- 14 1.99 30 2.43 20 2.57
32 0.706 0.431 0.766- 38 1.25 41 2.11 30 2.47 37 2.62 13 2.64
33 0.672 0.552 0.891- 45 1.96
34 0.507 0.239 0.931- 53 1.93 35 2.29 15 2.29 26 2.33
35 0.757 0.239 0.816- 34 2.29 36 2.33
36 0.757 0.312 0.686- 35 2.33 16 2.34 38 2.37
37 0.507 0.388 0.935- 65 0.52 20 2.27 38 2.34 19 2.34 26 2.37 32 2.62 30 2.65
38 0.757 0.388 0.812- 32 1.25 13 2.28 18 2.34 37 2.34 36 2.37
39 0.336 0.505 0.614- 30 2.12
40 0.540 0.606 0.687- 23 1.57 59 2.45
41 0.526 0.494 0.769- 30 1.45 32 2.11
42 0.654 0.553 0.313-
43 0.805 0.878 0.441- 58 1.75 4 1.81
44 0.817 0.757 0.539- 2 0.99 57 1.59 4 1.96
45 0.837 0.561 0.028- 47 1.44 12 1.66 33 1.96
46 0.396 0.553 0.160- 3 1.27
47 0.930 0.549 0.141- 62 1.03 45 1.44 12 1.88
48 0.667 0.523 0.101- 20 1.97 22 2.08
49 0.947 0.185 0.571- 5 2.09
50 0.231 0.163 0.285- 6 1.97
51 0.163 0.156 0.974-
52 0.492 0.167 0.259- 71 1.23
53 0.577 0.203 0.080- 34 1.93
54 0.622 0.161 0.824- 73 1.00
55 0.051 0.723 0.743- 57 2.29
56 0.675 0.829 0.052-
57 0.789 0.714 0.643- 44 1.59 55 2.29
58 0.641 0.840 0.372- 4 1.46 43 1.75 2 2.34
59 0.323 0.607 0.520- 23 2.36 40 2.45
60 0.284 0.640 0.922-
61 0.362 0.774 0.755-
62 0.063 0.553 0.147- 47 1.03 3 1.40
63 0.484 0.455 0.001- 20 0.73
64 0.170 0.543 0.146- 3 0.81
65 0.570 0.382 0.928- 37 0.52
66 0.380 0.676 0.222-
67 0.877 0.440 0.121- 1 1.08 22 1.35
68 0.825 0.166 0.442-
69 0.147 0.112 0.338-
70 0.034 0.199 0.879-
71 0.368 0.189 0.208- 52 1.23
72 0.356 0.168 0.032-
73 0.720 0.164 0.763- 54 1.00
74 0.279 0.435 0.135-
75 0.544 0.692 0.155-
-----------------------------------------------------------------------------
| |
| 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)
0.006504890 0.428019210 0.094727590
0.813332770 0.772641640 0.456083340
0.236138320 0.565575290 0.172731590
0.792161390 0.808090500 0.404253240
0.007257650 0.239069350 0.431134110
0.257257650 0.239069350 0.316148710
0.007257650 0.311986710 0.061751250
0.257257650 0.311986710 0.185531570
0.007257650 0.388490840 0.435363700
0.257257650 0.388490840 0.311919120
0.868931380 0.575010070 0.550231150
0.870788980 0.618185300 0.096393270
0.038058030 0.403625500 0.750496240
0.085280810 0.500374570 0.840005780
0.257257650 0.239069350 0.816148710
0.007257650 0.311986710 0.561751250
0.257257650 0.311986710 0.685531570
0.007257650 0.388490840 0.935363700
0.257257650 0.388490840 0.811919120
0.524123600 0.460308470 0.060022350
0.004910350 0.055296720 0.813592440
0.751123260 0.456663360 0.199077060
0.624346080 0.594379090 0.557503380
0.507257650 0.239069350 0.431134110
0.757257650 0.239069350 0.316148710
0.507257650 0.311986710 0.061751250
0.757257650 0.311986710 0.185531570
0.507257650 0.388490840 0.435363700
0.757257650 0.388490840 0.311919120
0.392148860 0.453680830 0.762805160
0.308703040 0.513728280 0.927564210
0.706005950 0.430950110 0.765868980
0.672494850 0.551825630 0.891134190
0.507257650 0.239069350 0.931134110
0.757257650 0.239069350 0.816148710
0.757257650 0.311986710 0.685531570
0.507257650 0.388490840 0.935363700
0.757257650 0.388490840 0.811919120
0.336007010 0.504976660 0.613601110
0.540219150 0.606065380 0.686545500
0.525681040 0.493961640 0.769231270
0.654191250 0.552542600 0.313226680
0.804959570 0.877799740 0.440838300
0.817332530 0.756906620 0.539214900
0.836959700 0.560553820 0.028177510
0.395937380 0.553368860 0.159552680
0.929641040 0.548866610 0.140844400
0.667471450 0.522625150 0.100650590
0.946928240 0.184845960 0.570598280
0.230973340 0.162823370 0.284853810
0.162572400 0.155894220 0.973710530
0.492198230 0.167266200 0.258660080
0.576723090 0.203189000 0.080223570
0.621740900 0.161057620 0.823783360
0.050841250 0.723123480 0.742764640
0.674807380 0.828827760 0.052262900
0.789373820 0.713581930 0.643468600
0.640731730 0.839904250 0.371572680
0.323338440 0.607164480 0.520384750
0.284277770 0.639610080 0.921676340
0.362216860 0.774066520 0.754934990
0.062678250 0.552570660 0.146900090
0.483570220 0.454687760 0.000553680
0.170414530 0.543456980 0.145992170
0.569550830 0.381564310 0.927748140
0.380198650 0.675803600 0.221703260
0.876519930 0.439964060 0.121016350
0.825497830 0.165887170 0.442105130
0.147239650 0.112283810 0.338178340
0.033734770 0.198845290 0.878969570
0.367885180 0.188760170 0.207803100
0.355711340 0.168404210 0.031593240
0.720092080 0.163734380 0.763324890
0.278616320 0.435000660 0.134602560
0.543920640 0.691577640 0.154993760
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)
0.00650489 0.42801921 0.09472759
0.81333277 0.77264164 0.45608334
0.23613832 0.56557529 0.17273159
0.79216139 0.80809050 0.40425324
0.00725765 0.23906935 0.43113411
0.25725765 0.23906935 0.31614871
0.00725765 0.31198671 0.06175125
0.25725765 0.31198671 0.18553157
0.00725765 0.38849084 0.43536370
0.25725765 0.38849084 0.31191912
0.86893138 0.57501007 0.55023115
0.87078898 0.61818530 0.09639327
0.03805803 0.40362550 0.75049624
0.08528081 0.50037457 0.84000578
0.25725765 0.23906935 0.81614871
0.00725765 0.31198671 0.56175125
0.25725765 0.31198671 0.68553157
0.00725765 0.38849084 0.93536370
0.25725765 0.38849084 0.81191912
0.52412360 0.46030847 0.06002235
0.00491035 0.05529672 0.81359244
0.75112326 0.45666336 0.19907706
0.62434608 0.59437909 0.55750338
0.50725765 0.23906935 0.43113411
0.75725765 0.23906935 0.31614871
0.50725765 0.31198671 0.06175125
0.75725765 0.31198671 0.18553157
0.50725765 0.38849084 0.43536370
0.75725765 0.38849084 0.31191912
0.39214886 0.45368083 0.76280516
0.30870304 0.51372828 0.92756421
0.70600595 0.43095011 0.76586898
0.67249485 0.55182563 0.89113419
0.50725765 0.23906935 0.93113411
0.75725765 0.23906935 0.81614871
0.75725765 0.31198671 0.68553157
0.50725765 0.38849084 0.93536370
0.75725765 0.38849084 0.81191912
0.33600701 0.50497666 0.61360111
0.54021915 0.60606538 0.68654550
0.52568104 0.49396164 0.76923127
0.65419125 0.55254260 0.31322668
0.80495957 0.87779974 0.44083830
0.81733253 0.75690662 0.53921490
0.83695970 0.56055382 0.02817751
0.39593738 0.55336886 0.15955268
0.92964104 0.54886661 0.14084440
0.66747145 0.52262515 0.10065059
0.94692824 0.18484596 0.57059828
0.23097334 0.16282337 0.28485381
0.16257240 0.15589422 0.97371053
0.49219823 0.16726620 0.25866008
0.57672309 0.20318900 0.08022357
0.62174090 0.16105762 0.82378336
0.05084125 0.72312348 0.74276464
0.67480738 0.82882776 0.05226290
0.78937382 0.71358193 0.64346860
0.64073173 0.83990425 0.37157268
0.32333844 0.60716448 0.52038475
0.28427777 0.63961008 0.92167634
0.36221686 0.77406652 0.75493499
0.06267825 0.55257066 0.14690009
0.48357022 0.45468776 0.00055368
0.17041453 0.54345698 0.14599217
0.56955083 0.38156431 0.92774814
0.38019865 0.67580360 0.22170326
0.87651993 0.43996406 0.12101635
0.82549783 0.16588717 0.44210513
0.14723965 0.11228381 0.33817834
0.03373477 0.19884529 0.87896957
0.36788518 0.18876017 0.20780310
0.35571134 0.16840421 0.03159324
0.72009208 0.16373438 0.76332489
0.27861632 0.43500066 0.13460256
0.54392064 0.69157764 0.15499376
position of ions in cartesian coordinates (Angst):
0.04984762 10.84010012 1.02658752
6.23265035 19.56807670 4.94269374
1.80955156 14.32387291 1.87193715
6.07041195 20.46586162 4.38099747
0.05561610 6.05471817 4.67231244
1.97139110 6.05471817 3.42618577
0.05561610 7.90143781 0.66921435
1.97139110 7.90143781 2.01065386
0.05561610 9.83899671 4.71814961
1.97139110 9.83899671 3.38034860
6.65870806 14.56282003 5.96299803
6.67294303 15.65628454 1.04463893
0.29164249 10.22230014 8.13332288
0.65351538 12.67258643 9.10336104
1.97139110 6.05471817 8.84481577
0.05561610 7.90143781 6.08784435
1.97139110 7.90143781 7.42928386
0.05561610 9.83899671 10.13677961
1.97139110 9.83899671 8.79897860
4.01641156 11.65786437 0.65047781
0.03762850 1.40045579 8.81711281
5.75593265 11.56554759 2.15744986
4.78442645 15.05336371 6.04180908
3.88716610 6.05471817 4.67231244
5.80294110 6.05471817 3.42618577
3.88716610 7.90143781 0.66921435
5.80294110 7.90143781 2.01065386
3.88716610 9.83899671 4.71814961
5.80294110 9.83899671 3.38034860
3.00507593 11.49001144 8.26671785
2.36562227 13.01078516 10.05225451
5.41019420 10.91432868 8.29992126
5.15339529 13.97564627 9.65745291
3.88716610 6.05471817 10.09094244
5.80294110 6.05471817 8.84481577
5.80294110 7.90143781 7.42928386
3.88716610 9.83899671 10.13677961
5.80294110 9.83899671 8.79897860
2.57485532 12.78913989 6.64975477
4.13975337 15.34933303 7.44027209
4.02834638 12.51017129 8.33635927
5.01313297 13.99380440 3.39451897
6.16848568 22.23133178 4.77747928
6.26330091 19.16956844 5.84361207
6.41370588 14.19669816 0.30536700
3.03410774 14.01473042 1.72911388
7.12393225 13.90070554 1.52636738
5.11490047 13.23610907 1.09077661
7.25640580 4.68144575 6.18372192
1.76997180 4.12369723 3.08703480
1.24580856 3.94820819 10.55235418
3.77176426 4.23621723 2.80316654
4.41948671 5.14600525 0.86940369
4.76446269 4.07897750 8.92755446
0.38960158 18.31396988 8.04953352
5.17111643 20.99105762 0.56638664
6.04905052 18.07231868 6.97343652
4.90999132 21.27158302 4.02682974
2.47777480 15.37716905 5.63954484
2.17844898 16.19889281 9.98844613
2.77570402 19.60416350 8.18142677
0.48030970 13.99451505 1.59199447
3.70564695 11.51551315 0.00600037
1.30590358 13.76370017 1.58215510
4.36452497 9.66357403 10.05424781
2.91350027 17.11553713 2.40265587
6.71685988 11.14261778 1.31148565
6.32587242 4.20129164 4.79120824
1.12831216 2.84372223 3.66492660
0.25851292 5.03599558 9.52562176
2.81914092 4.78057782 2.25201622
2.72585157 4.26503870 0.34238416
5.51813762 4.14676965 8.27235030
2.13506472 11.01691372 1.45872294
4.16811826 17.51503363 1.67970768
--------------------------------------------------------------------------------------------------------
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 477771. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8403. 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 : 3105
total energy-change (2. order) : 0.2029273E+04 (-0.1013095E+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 = 12326.85682810
-Hartree energ DENC = -23566.70304776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 165.07831054
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.00471498
eigenvalues EBANDS = -370.81740028
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2029.27291016 eV
energy without entropy = 2029.27762514 energy(sigma->0) = 2029.27448182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4041
total energy-change (2. order) :-0.1844519E+04 (-0.1767988E+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 = 12326.85682810
-Hartree energ DENC = -23566.70304776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 165.07831054
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.00385930
eigenvalues EBANDS = -2215.34506865
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 184.75381607 eV
energy without entropy = 184.74995676 energy(sigma->0) = 184.75252963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4077
total energy-change (2. order) :-0.3143335E+03 (-0.2990688E+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 = 12326.85682810
-Hartree energ DENC = -23566.70304776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 165.07831054
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.02528226
eigenvalues EBANDS = -2529.64944440
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -129.57970125 eV
energy without entropy = -129.55441898 energy(sigma->0) = -129.57127382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4176
total energy-change (2. order) :-0.1712482E+02 (-0.1677219E+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 = 12326.85682810
-Hartree energ DENC = -23566.70304776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 165.07831054
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.05018539
eigenvalues EBANDS = -2546.74936042
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.70452039 eV
energy without entropy = -146.65433501 energy(sigma->0) = -146.68779193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4455
total energy-change (2. order) :-0.6791716E+00 (-0.6681778E+00)
number of electron 299.0000092 magnetization 0.4139821
augmentation part -4.1669243 magnetization 0.3023872
Broyden mixing:
rms(total) = 0.17306E+02 rms(broyden)= 0.17305E+02
rms(prec ) = 0.17427E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12326.85682810
-Hartree energ DENC = -23566.70304776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 165.07831054
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.07243355
eigenvalues EBANDS = -2547.40628390
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.38369203 eV
energy without entropy = -147.31125848 energy(sigma->0) = -147.35954751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4077
total energy-change (2. order) : 0.2722375E+02 (-0.3567668E+02)
number of electron 299.0000036 magnetization 0.3716498
augmentation part -9.7938079 magnetization 0.3521686
Broyden mixing:
rms(total) = 0.98429E+01 rms(broyden)= 0.98408E+01
rms(prec ) = 0.10241E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3114
1.3114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12326.85682810
-Hartree energ DENC = -24060.94605363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.04757070
PAW double counting = 37535.99230271 -36868.82913769
entropy T*S EENTRO = -0.03165846
eigenvalues EBANDS = -2042.45541920
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.15994357 eV
energy without entropy = -120.12828511 energy(sigma->0) = -120.14939075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4869
total energy-change (2. order) :-0.9542135E+02 (-0.6573573E+02)
number of electron 299.0000126 magnetization 0.3588042
augmentation part -3.7818056 magnetization 0.0516150
Broyden mixing:
rms(total) = 0.68319E+01 rms(broyden)= 0.68281E+01
rms(prec ) = 0.85147E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0338
1.5809 0.4867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12326.85682810
-Hartree energ DENC = -23695.30990764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.46741217
PAW double counting = 73146.88601740 -72479.07347408
entropy T*S EENTRO = 0.03938085
eigenvalues EBANDS = -2490.65317203
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -215.58129133 eV
energy without entropy = -215.62067218 energy(sigma->0) = -215.59441828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4446
total energy-change (2. order) :-0.4453342E+01 (-0.5823755E+02)
number of electron 299.0000125 magnetization 0.3541177
augmentation part -4.2432243 magnetization 0.1564446
Broyden mixing:
rms(total) = 0.63319E+01 rms(broyden)= 0.63297E+01
rms(prec ) = 0.94018E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8031
1.5048 0.4523 0.4523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12326.85682810
-Hartree energ DENC = -23755.47744966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 187.80509548
PAW double counting = 86898.25954270 -86233.02909246
entropy T*S EENTRO = 0.00092816
eigenvalues EBANDS = -2442.65610927
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -220.03463305 eV
energy without entropy = -220.03556120 energy(sigma->0) = -220.03494243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) : 0.1205128E+03 (-0.4992836E+02)
number of electron 299.0000111 magnetization 0.3421462
augmentation part -4.5910110 magnetization 0.2576559
Broyden mixing:
rms(total) = 0.41594E+01 rms(broyden)= 0.41580E+01
rms(prec ) = 0.47060E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7037
1.4195 0.5960 0.5960 0.2034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12326.85682810
-Hartree energ DENC = -23914.70959406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 188.07035591
PAW double counting = 85607.47788878 -84942.03612418
entropy T*S EENTRO = 0.00463655
eigenvalues EBANDS = -2163.39142304
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.52180804 eV
energy without entropy = -99.52644459 energy(sigma->0) = -99.52335356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4086
total energy-change (2. order) : 0.1132555E+02 (-0.1937831E+02)
number of electron 299.0000107 magnetization 0.3349378
augmentation part -6.0841047 magnetization 0.2348632
Broyden mixing:
rms(total) = 0.26693E+01 rms(broyden)= 0.26663E+01
rms(prec ) = 0.30675E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6511
1.2756 0.6660 0.6660 0.3432 0.3049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12326.85682810
-Hartree energ DENC = -23941.29632085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.59975359
PAW double counting = 81956.20681882 -81291.44999884
entropy T*S EENTRO = -0.01609935
eigenvalues EBANDS = -2128.30285946
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.19625409 eV
energy without entropy = -88.18015474 energy(sigma->0) = -88.19088764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4041
total energy-change (2. order) : 0.5036236E+01 (-0.4819762E+01)
number of electron 299.0000100 magnetization 0.3245862
augmentation part -5.8109561 magnetization 0.2384185
Broyden mixing:
rms(total) = 0.23560E+01 rms(broyden)= 0.23535E+01
rms(prec ) = 0.28856E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6425
1.1291 0.8324 0.8324 0.4246 0.4246 0.2117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12326.85682810
-Hartree energ DENC = -24023.87361909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 192.42045810
PAW double counting = 78927.11499972 -78262.58233036
entropy T*S EENTRO = 0.01926984
eigenvalues EBANDS = -2041.32124873
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.16001853 eV
energy without entropy = -83.17928837 energy(sigma->0) = -83.16644181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3735
total energy-change (2. order) : 0.5556155E+01 (-0.3923210E+01)
number of electron 299.0000089 magnetization 0.3143237
augmentation part -6.8428920 magnetization 0.2442045
Broyden mixing:
rms(total) = 0.14621E+01 rms(broyden)= 0.14572E+01
rms(prec ) = 0.16174E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6040
0.9141 0.9141 0.7406 0.7406 0.4932 0.2330 0.1926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12326.85682810
-Hartree energ DENC = -24019.43286922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.13463813
PAW double counting = 76579.30732465 -75914.93831942
entropy T*S EENTRO = -0.02802075
eigenvalues EBANDS = -2041.70906872
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -77.60386333 eV
energy without entropy = -77.57584258 energy(sigma->0) = -77.59452308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4230
total energy-change (2. order) :-0.1224221E+01 (-0.1795197E+01)
number of electron 299.0000075 magnetization 0.3071070
augmentation part -7.1200971 magnetization 0.2182831
Broyden mixing:
rms(total) = 0.17054E+01 rms(broyden)= 0.17026E+01
rms(prec ) = 0.21666E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5862
1.0444 1.0444 0.7394 0.7394 0.4793 0.2316 0.2316 0.1798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12326.85682810
-Hartree energ DENC = -24046.89477489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.49852688
PAW double counting = 75758.34237290 -75093.99288386
entropy T*S EENTRO = 0.01587130
eigenvalues EBANDS = -2015.85964881
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -78.82808448 eV
energy without entropy = -78.84395579 energy(sigma->0) = -78.83337492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4041
total energy-change (2. order) : 0.1647603E+01 (-0.1388013E+01)
number of electron 299.0000094 magnetization 0.2948048
augmentation part -7.0621762 magnetization 0.1450252
Broyden mixing:
rms(total) = 0.13327E+01 rms(broyden)= 0.13294E+01
rms(prec ) = 0.15211E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6143
1.3419 0.9100 0.9100 0.8180 0.5388 0.3274 0.3274 0.2255 0.1300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12326.85682810
-Hartree energ DENC = -24015.08435599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.21277104
PAW double counting = 75631.52284087 -74967.00150336
entropy T*S EENTRO = 0.01886335
eigenvalues EBANDS = -2045.91154894
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -77.18048103 eV
energy without entropy = -77.19934438 energy(sigma->0) = -77.18676881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4086
total energy-change (2. order) :-0.8744725E+00 (-0.5840610E+00)
number of electron 299.0000081 magnetization 0.2888912
augmentation part -6.5882663 magnetization -0.0019583
Broyden mixing:
rms(total) = 0.13455E+01 rms(broyden)= 0.13426E+01
rms(prec ) = 0.16288E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6436
1.7993 1.0349 1.0349 0.6473 0.6473 0.4572 0.2714 0.2106 0.2106 0.1227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12326.85682810
-Hartree energ DENC = -24005.18400769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.10684941
PAW double counting = 76638.88583088 -75974.31052676
entropy T*S EENTRO = -0.06389515
eigenvalues EBANDS = -2056.55165626
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -78.05495357 eV
energy without entropy = -77.99105843 energy(sigma->0) = -78.03365519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4158
total energy-change (2. order) : 0.1778433E+01 (-0.8007431E+00)
number of electron 299.0000086 magnetization 0.2839668
augmentation part -6.8224591 magnetization 0.1194972
Broyden mixing:
rms(total) = 0.12318E+01 rms(broyden)= 0.12312E+01
rms(prec ) = 0.15013E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6408
1.9842 1.1270 1.1270 0.6604 0.6604 0.4924 0.2674 0.2033 0.2033 0.1901
0.1336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12326.85682810
-Hartree energ DENC = -24036.03332594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.25078600
PAW double counting = 77661.95880147 -76997.36263748
entropy T*S EENTRO = -0.09577045
eigenvalues EBANDS = -2024.05682635
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -76.27652077 eV
energy without entropy = -76.18075032 energy(sigma->0) = -76.24459729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4554
total energy-change (2. order) :-0.7163621E-01 (-0.1214611E+01)
number of electron 299.0000091 magnetization 0.2818141
augmentation part -6.3984559 magnetization -0.0005088
Broyden mixing:
rms(total) = 0.99620E+00 rms(broyden)= 0.99479E+00
rms(prec ) = 0.12232E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6376
2.0735 1.2262 1.2262 0.6593 0.6593 0.4220 0.4220 0.2429 0.2235 0.2235
0.1423 0.1310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12326.85682810
-Hartree energ DENC = -24020.05812316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.32323335
PAW double counting = 78706.03698940 -78041.46409502
entropy T*S EENTRO = -0.00393107
eigenvalues EBANDS = -2040.24468247
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -76.34815698 eV
energy without entropy = -76.34422591 energy(sigma->0) = -76.34684662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3825
total energy-change (2. order) :-0.3240595E+00 (-0.5327297E+00)
number of electron 299.0000090 magnetization 0.2851942
augmentation part -6.3870642 magnetization -0.4698342
Broyden mixing:
rms(total) = 0.16995E+01 rms(broyden)= 0.16992E+01
rms(prec ) = 0.22498E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6060
2.0909 1.2414 1.2414 0.6825 0.6825 0.4555 0.4555 0.2530 0.2194 0.2194
0.1304 0.1304 0.0756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12326.85682810
-Hartree energ DENC = -24022.26616103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.58264562
PAW double counting = 79026.24843736 -78361.67700211
entropy T*S EENTRO = -0.01085922
eigenvalues EBANDS = -2038.61172907
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -76.67221647 eV
energy without entropy = -76.66135725 energy(sigma->0) = -76.66859673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3933
total energy-change (2. order) : 0.9951118E+00 (-0.3207502E+00)
number of electron 299.0000088 magnetization 0.2975004
augmentation part -6.9519495 magnetization -0.2445648
Broyden mixing:
rms(total) = 0.80313E+00 rms(broyden)= 0.80107E+00
rms(prec ) = 0.93897E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5939
2.1001 1.2790 1.2790 0.7015 0.7015 0.4907 0.4907 0.2262 0.2262 0.2390
0.2390 0.1406 0.1143 0.0868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12326.85682810
-Hartree energ DENC = -24030.15237265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.75041329
PAW double counting = 78881.29309881 -78216.72462137
entropy T*S EENTRO = 0.02526431
eigenvalues EBANDS = -2029.93133908
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -75.67710470 eV
energy without entropy = -75.70236901 energy(sigma->0) = -75.68552614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4572
total energy-change (2. order) : 0.1550005E+00 (-0.1281418E+00)
number of electron 299.0000092 magnetization 0.3001370
augmentation part -6.9433550 magnetization -0.3615245
Broyden mixing:
rms(total) = 0.65478E+00 rms(broyden)= 0.65404E+00
rms(prec ) = 0.73873E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5733
2.1359 1.2835 1.2835 0.7086 0.7086 0.5152 0.5152 0.2434 0.2434 0.2263
0.2263 0.1688 0.1400 0.1180 0.0823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12326.85682810
-Hartree energ DENC = -24036.47712963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.91462147
PAW double counting = 78698.81472652 -78034.23054458
entropy T*S EENTRO = -0.05788434
eigenvalues EBANDS = -2023.54834563
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -75.52210419 eV
energy without entropy = -75.46421986 energy(sigma->0) = -75.50280941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3294
total energy-change (2. order) : 0.3530963E-01 (-0.2202476E-01)
number of electron 299.0000090 magnetization 0.2901238
augmentation part -6.9135459 magnetization -0.6355115
Broyden mixing:
rms(total) = 0.54351E+00 rms(broyden)= 0.54330E+00
rms(prec ) = 0.57808E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5516
2.1343 1.2759 1.2759 0.7118 0.7118 0.5144 0.5144 0.2857 0.2346 0.2346
0.2453 0.2453 0.1374 0.1141 0.1141 0.0756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12326.85682810
-Hartree energ DENC = -24035.85597878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.92581174
PAW double counting = 78647.43454756 -77982.84815636
entropy T*S EENTRO = -0.04876059
eigenvalues EBANDS = -2024.15671013
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -75.48679457 eV
energy without entropy = -75.43803398 energy(sigma->0) = -75.47054104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4014
total energy-change (2. order) : 0.5096822E-01 (-0.1504678E-01)
number of electron 299.0000089 magnetization 0.2770645
augmentation part -6.8992654 magnetization -0.3045031
Broyden mixing:
rms(total) = 0.43181E+00 rms(broyden)= 0.43137E+00
rms(prec ) = 0.47116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5206
2.1323 1.2747 1.2747 0.7119 0.7119 0.5154 0.5154 0.2816 0.2351 0.2351
0.2456 0.2456 0.1368 0.1165 0.1165 0.0764 0.0247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12326.85682810
-Hartree energ DENC = -24035.02245122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.93442297
PAW double counting = 78637.61604168 -77973.03483379
entropy T*S EENTRO = -0.02736942
eigenvalues EBANDS = -2024.96408856
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -75.43582635 eV
energy without entropy = -75.40845693 energy(sigma->0) = -75.42670321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 4023
total energy-change (2. order) :-0.8213917E-01 (-0.3798515E-01)
number of electron 299.0000090 magnetization 0.2765480
augmentation part -6.8886935 magnetization 0.5977894
Broyden mixing:
rms(total) = 0.49639E+00 rms(broyden)= 0.49461E+00
rms(prec ) = 0.51593E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5374
2.1905 1.2740 1.2740 0.7120 0.7120 0.5332 0.5667 0.4118 0.4118 0.2822
0.2338 0.2338 0.2243 0.1593 0.1327 0.1218 0.1218 0.0777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12326.85682810
-Hartree energ DENC = -24035.81506386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.89880995
PAW double counting = 78630.82993158 -77966.23783122
entropy T*S EENTRO = -0.00732647
eigenvalues EBANDS = -2024.24893749
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -75.51796551 eV
energy without entropy = -75.51063904 energy(sigma->0) = -75.51552336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3996
total energy-change (2. order) : 0.2963760E+00 (-0.1942464E-01)
number of electron 299.0000090 magnetization 0.2688089
augmentation part -6.8094399 magnetization 0.4217011
Broyden mixing:
rms(total) = 0.38332E+00 rms(broyden)= 0.38149E+00
rms(prec ) = 0.40676E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5098
2.1913 1.2727 1.2727 0.7109 0.7109 0.5251 0.5707 0.4127 0.4127 0.2809
0.2338 0.2338 0.2244 0.1584 0.1327 0.1217 0.1217 0.0776 0.0219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12326.85682810
-Hartree energ DENC = -24035.42441442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.94749323
PAW double counting = 78698.73764878 -78034.14178248
entropy T*S EENTRO = -0.06140700
eigenvalues EBANDS = -2024.34157960
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -75.22158951 eV
energy without entropy = -75.16018250 energy(sigma->0) = -75.20112051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3672
total energy-change (2. order) :-0.1013581E+00 (-0.1506870E-01)
number of electron 299.0000089 magnetization 0.2680189
augmentation part -6.8700631 magnetization 0.8645297
Broyden mixing:
rms(total) = 0.36951E+00 rms(broyden)= 0.36790E+00
rms(prec ) = 0.38807E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5045
2.1937 1.2763 1.2763 0.7183 0.7183 0.5863 0.5313 0.4640 0.3758 0.1633
0.1633 0.2967 0.2325 0.2325 0.2236 0.1843 0.1330 0.1218 0.1218 0.0776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12326.85682810
-Hartree energ DENC = -24035.82213003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.90381248
PAW double counting = 78628.09902743 -77963.49745538
entropy T*S EENTRO = -0.06306980
eigenvalues EBANDS = -2024.00558434
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -75.32294765 eV
energy without entropy = -75.25987785 energy(sigma->0) = -75.30192438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3249
total energy-change (2. order) :-0.6151057E-01 (-0.1456880E-02)
number of electron 299.0000089 magnetization 0.2665881
augmentation part -6.8674268 magnetization 0.8894249
Broyden mixing:
rms(total) = 0.36943E+00 rms(broyden)= 0.36928E+00
rms(prec ) = 0.38823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5036
2.1759 1.2724 1.2724 0.7623 0.7197 0.7197 0.5791 0.4393 0.1872 0.2693
0.2693 0.3176 0.3026 0.2344 0.2344 0.2243 0.1424 0.1327 0.1219 0.1219
0.0776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12326.85682810
-Hartree energ DENC = -24035.81507250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.86557027
PAW double counting = 78626.99998178 -77962.39824426
entropy T*S EENTRO = -0.05997451
eigenvalues EBANDS = -2024.03917100
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -75.38445822 eV
energy without entropy = -75.32448371 energy(sigma->0) = -75.36446672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3906
total energy-change (2. order) : 0.1617844E-01 (-0.5656702E-02)
number of electron 299.0000089 magnetization 0.2584819
augmentation part -6.8574880 magnetization 0.9627692
Broyden mixing:
rms(total) = 0.35566E+00 rms(broyden)= 0.35502E+00
rms(prec ) = 0.37212E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4817
2.1775 1.2730 1.2730 0.7573 0.7193 0.7193 0.5763 0.4380 0.1883 0.3310
0.2576 0.2576 0.2969 0.2344 0.2344 0.2243 0.1428 0.1327 0.1219 0.1219
0.0776 0.0423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12326.85682810
-Hartree energ DENC = -24035.33313237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.85017964
PAW double counting = 78534.80744442 -77870.20136192
entropy T*S EENTRO = -0.06189732
eigenvalues EBANDS = -2024.49196422
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -75.36827978 eV
energy without entropy = -75.30638246 energy(sigma->0) = -75.34764734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3438
total energy-change (2. order) :-0.2961604E-01 (-0.1778505E-01)
number of electron 299.0000089 magnetization 0.2791067
augmentation part -6.8737871 magnetization 1.3483964
Broyden mixing:
rms(total) = 0.38098E+00 rms(broyden)= 0.38029E+00
rms(prec ) = 0.40058E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5098
2.1834 1.2750 1.2750 0.9443 0.7263 0.7263 0.4576 0.4576 0.5031 0.5031
0.4167 0.2331 0.2749 0.2749 0.2314 0.2314 0.2248 0.1888 0.1445 0.1219
0.1219 0.1327 0.0776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12326.85682810
-Hartree energ DENC = -24036.14902424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.87997465
PAW double counting = 78511.13945392 -77846.53486625
entropy T*S EENTRO = -0.04770523
eigenvalues EBANDS = -2023.74818066
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -75.39789582 eV
energy without entropy = -75.35019059 energy(sigma->0) = -75.38199408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3492
total energy-change (2. order) : 0.2446805E-02 (-0.1807001E-01)
number of electron 299.0000087 magnetization 0.3045382
augmentation part -6.9066211 magnetization 0.7943563
Broyden mixing:
rms(total) = 0.38261E+00 rms(broyden)= 0.38186E+00
rms(prec ) = 0.41872E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4984
2.1755 1.2796 1.2796 0.9421 0.7195 0.7195 0.5824 0.4714 0.4714 0.2570
0.4067 0.4067 0.2842 0.2307 0.2307 0.2472 0.2472 0.2243 0.1875 0.1438
0.1327 0.1219 0.1219 0.0776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12326.85682810
-Hartree energ DENC = -24036.88654914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.86435047
PAW double counting = 78371.06721107 -77706.46191569
entropy T*S EENTRO = -0.08939314
eigenvalues EBANDS = -2022.95160458
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -75.39544902 eV
energy without entropy = -75.30605587 energy(sigma->0) = -75.36565130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3501
total energy-change (2. order) : 0.2137399E-01 (-0.3990703E-01)
number of electron 299.0000089 magnetization 0.3035443
augmentation part -6.8703933 magnetization -0.1637738
Broyden mixing:
rms(total) = 0.32071E+00 rms(broyden)= 0.32064E+00
rms(prec ) = 0.33539E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4834
2.1746 1.2807 1.2807 0.9446 0.7189 0.7189 0.5846 0.4810 0.4810 0.4059
0.4059 0.2584 0.1876 0.2857 0.2689 0.2689 0.2315 0.2315 0.2245 0.1439
0.1327 0.1219 0.1219 0.0776 0.0537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12326.85682810
-Hartree energ DENC = -24036.23893148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.85720949
PAW double counting = 78315.63082044 -77651.01353708
entropy T*S EENTRO = -0.08349896
eigenvalues EBANDS = -2023.58858944
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -75.37407503 eV
energy without entropy = -75.29057607 energy(sigma->0) = -75.34624204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3447
total energy-change (2. order) :-0.3391055E-01 (-0.2799741E-02)
number of electron 299.0000089 magnetization 0.3221672
augmentation part -6.8695399 magnetization -0.1050772
Broyden mixing:
rms(total) = 0.34984E+00 rms(broyden)= 0.34982E+00
rms(prec ) = 0.36719E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5033
2.1812 1.2899 1.2899 0.9605 0.7216 0.7216 0.5548 0.5548 0.5741 0.4739
0.4312 0.4312 0.3043 0.2414 0.1865 0.3230 0.2802 0.2802 0.2317 0.2317
0.2247 0.1435 0.1327 0.1219 0.1219 0.0776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12326.85682810
-Hartree energ DENC = -24036.33767839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.86467147
PAW double counting = 78307.59317566 -77642.97638544
entropy T*S EENTRO = -0.06739720
eigenvalues EBANDS = -2023.54682368
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -75.40798558 eV
energy without entropy = -75.34058839 energy(sigma->0) = -75.38551985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3555
total energy-change (2. order) : 0.1009230E-01 (-0.9737774E-01)
number of electron 299.0000088 magnetization 0.3219774
augmentation part -6.8720839 magnetization -0.3050132
Broyden mixing:
rms(total) = 0.32022E+00 rms(broyden)= 0.32010E+00
rms(prec ) = 0.34398E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5022
2.1851 1.3051 1.3051 0.9838 0.7318 0.7318 0.5822 0.5822 0.4814 0.4814
0.5297 0.5198 0.3525 0.3013 0.2863 0.2863 0.2317 0.2317 0.2247 0.2537
0.1327 0.1219 0.1219 0.1877 0.1877 0.1436 0.0776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12326.85682810
-Hartree energ DENC = -24036.51189733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.88505867
PAW double counting = 78191.80154570 -77527.16910140
entropy T*S EENTRO = -0.09560130
eigenvalues EBANDS = -2023.37034960
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -75.39789328 eV
energy without entropy = -75.30229198 energy(sigma->0) = -75.36602618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3402
total energy-change (2. order) : 0.2820348E-01 (-0.5360102E-02)
number of electron 299.0000088 magnetization 0.3371744
augmentation part -6.8786921 magnetization -0.3648230
Broyden mixing:
rms(total) = 0.28159E+00 rms(broyden)= 0.28145E+00
rms(prec ) = 0.31231E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5144
2.2017 1.3301 1.3301 0.9568 0.7313 0.7313 0.7021 0.7021 0.4661 0.5022
0.5022 0.5182 0.5182 0.3932 0.2719 0.2201 0.1867 0.2951 0.2783 0.2783
0.2317 0.2317 0.2247 0.1436 0.1327 0.1219 0.1219 0.0776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12326.85682810
-Hartree energ DENC = -24036.48387985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.86875000
PAW double counting = 78191.58559939 -77526.95002709
entropy T*S EENTRO = -0.12532840
eigenvalues EBANDS = -2023.32725585
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -75.36968980 eV
energy without entropy = -75.24436140 energy(sigma->0) = -75.32791367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3798
total energy-change (2. order) : 0.1422615E-01 (-0.3136447E-01)
number of electron 299.0000087 magnetization 0.3558387
augmentation part -6.8779527 magnetization -0.2722023
Broyden mixing:
rms(total) = 0.19047E+00 rms(broyden)= 0.18831E+00
rms(prec ) = 0.20223E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5132
2.2233 1.3305 1.3305 0.9425 0.8291 0.8291 0.7029 0.7029 0.4683 0.4649
0.4649 0.5180 0.5180 0.2689 0.2212 0.1867 0.1436 0.3592 0.3592 0.2950
0.2903 0.2903 0.2317 0.2317 0.2247 0.1219 0.1219 0.1327 0.0776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 12326.85682810
-Hartree energ DENC = -24036.39054030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.89846677
PAW double counting = 78187.07782893 -77522.43670067
entropy T*S EENTRO = -0.12910176
eigenvalues EBANDS = -2023.43786861
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -75.35546365 eV
energy without entropy = -75.22636188 energy(sigma->0) = -75.31242973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------