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 2024.09.12 19:49:17
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
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
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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
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
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!!)
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 0.230 0.552 0.108- 12 2.05
2 0.077 0.601 0.480- 23 2.22 11 2.47
3 0.531 0.532 0.255- 21 1.18 4 2.42
4 0.465 0.624 0.299- 44 1.73 21 2.04 3 2.42
5 0.003 0.239 0.434- 68 1.44 49 1.90 6 2.29 25 2.29 16 2.33
6 0.253 0.239 0.319- 5 2.29 24 2.29 8 2.33
7 0.003 0.312 0.064- 8 2.34 27 2.34 18 2.37
8 0.253 0.312 0.188- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.003 0.389 0.438- 10 2.34 29 2.34 16 2.37
10 0.253 0.389 0.314- 9 2.34 28 2.34 8 2.37
11 0.157 0.517 0.583- 75 1.36 32 2.47 2 2.47 13 2.57
12 0.092 0.607 0.010- 62 1.59 1 2.05 45 2.12
13 0.471 0.524 0.665- 30 1.72 14 2.36 11 2.57
14 0.363 0.572 0.836- 13 2.36
15 0.253 0.239 0.819- 34 2.29 17 2.33
16 0.003 0.312 0.564- 70 1.65 74 1.66 5 2.33 17 2.34 36 2.34 9 2.37
17 0.253 0.312 0.688- 15 2.33 16 2.34 19 2.37
18 0.003 0.389 0.938- 53 2.09 38 2.34 19 2.34 7 2.37
19 0.253 0.389 0.814- 53 1.90 37 2.34 18 2.34 17 2.37
20 0.745 0.544 0.039- 65 0.78 48 1.33 31 2.26 33 2.42 22 2.66
21 0.567 0.552 0.350- 3 1.18 4 2.04 23 2.29
22 0.907 0.524 0.251- 23 2.23 20 2.66
23 0.834 0.592 0.370- 2 2.22 22 2.23 21 2.29
24 0.503 0.239 0.434- 6 2.29 25 2.29
25 0.753 0.239 0.319- 73 1.65 50 1.67 5 2.29 24 2.29 27 2.33
26 0.503 0.312 0.064- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.753 0.312 0.188- 73 1.31 50 2.00 25 2.33 7 2.34 26 2.34 29 2.37
28 0.503 0.389 0.438- 10 2.34 29 2.34
29 0.753 0.389 0.314- 9 2.34 28 2.34 27 2.37
30 0.662 0.555 0.626- 13 1.72 32 1.73 33 2.63
31 0.638 0.625 0.997- 64 1.63 20 2.26 33 2.62
32 0.855 0.523 0.661- 30 1.73 33 2.30 11 2.47
33 0.826 0.574 0.834- 48 1.43 32 2.30 20 2.42 31 2.62 30 2.63
34 0.503 0.239 0.934- 69 0.87 35 2.29 15 2.29 26 2.33
35 0.753 0.239 0.819- 55 2.02 34 2.29 36 2.33
36 0.753 0.312 0.688- 35 2.33 16 2.34 38 2.37
37 0.503 0.389 0.938- 19 2.34 38 2.34 26 2.37
38 0.753 0.389 0.814- 18 2.34 37 2.34 36 2.37
39 0.329 0.736 0.780- 66 1.67 58 1.70 42 1.85 56 2.26 59 2.50
40 0.924 0.756 0.682-
41 0.545 0.646 0.642-
42 0.161 0.771 0.870- 58 0.67 39 1.85
43 0.204 0.699 0.600-
44 0.423 0.687 0.247- 4 1.73
45 0.162 0.675 0.112- 12 2.12
46 0.828 0.704 0.192-
47 0.685 0.736 0.047-
48 0.852 0.542 0.942- 65 0.69 20 1.33 33 1.43
49 0.093 0.218 0.590- 70 1.19 5 1.90
50 0.681 0.236 0.173- 73 1.05 54 1.61 25 1.67 27 2.00
51 0.525 0.183 0.617-
52 0.020 0.172 0.156-
53 0.183 0.328 0.906- 19 1.90 18 2.09
54 0.560 0.186 0.142- 50 1.61
55 0.943 0.203 0.721- 35 2.02
56 0.493 0.797 0.878- 59 1.61 39 2.26
57 0.687 0.807 0.291-
58 0.139 0.746 0.857- 42 0.67 39 1.70
59 0.368 0.834 0.794- 67 0.82 56 1.61 39 2.50
60 0.220 0.648 0.558-
61 0.385 0.636 0.115-
62 0.045 0.627 0.145- 12 1.59
63 0.133 0.638 0.334-
64 0.771 0.676 0.008- 31 1.63
65 0.824 0.535 0.999- 48 0.69 20 0.78
66 0.399 0.751 0.638- 39 1.67
67 0.308 0.815 0.748- 59 0.82
68 0.166 0.214 0.465- 5 1.44
69 0.547 0.248 0.004- 34 0.87
70 0.135 0.263 0.602- 49 1.19 16 1.65
71 0.999 0.198 0.917-
72 0.001 0.118 0.369-
73 0.791 0.262 0.178- 50 1.05 27 1.31 25 1.65
74 0.957 0.249 0.588- 16 1.66
75 0.154 0.468 0.531- 11 1.36
-----------------------------------------------------------------------------
| |
| 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)
0.230247550 0.552361040 0.108267730
0.076728660 0.600724550 0.479867850
0.530878010 0.532102370 0.254861940
0.465452040 0.623697500 0.299081210
0.003405140 0.239093380 0.433609430
0.253405140 0.239093380 0.318624030
0.003405140 0.312010740 0.064226570
0.253405140 0.312010740 0.188006890
0.003405140 0.388514870 0.437839020
0.253405140 0.388514870 0.314394440
0.156733910 0.517152200 0.582737490
0.092131210 0.607207250 0.009724360
0.470802120 0.524270590 0.664941400
0.362641990 0.571547320 0.836119470
0.253405140 0.239093380 0.818624030
0.003405140 0.312010740 0.564226570
0.253405140 0.312010740 0.688006890
0.003405140 0.388514870 0.937839020
0.253405140 0.388514870 0.814394440
0.745219340 0.544400010 0.038617040
0.566997820 0.552355360 0.349863000
0.906667250 0.524222080 0.250821920
0.833669210 0.592470150 0.369666730
0.503405140 0.239093380 0.433609430
0.753405140 0.239093380 0.318624030
0.503405140 0.312010740 0.064226570
0.753405140 0.312010740 0.188006890
0.503405140 0.388514870 0.437839020
0.753405140 0.388514870 0.314394440
0.662393100 0.555222320 0.625562820
0.637988600 0.625446540 0.996817330
0.855266110 0.522849600 0.661211180
0.825872700 0.574274630 0.834411240
0.503405140 0.239093380 0.933609430
0.753405140 0.239093380 0.818624030
0.753405140 0.312010740 0.688006890
0.503405140 0.388514870 0.937839020
0.753405140 0.388514870 0.814394440
0.328665770 0.735783460 0.779968470
0.923725670 0.756409020 0.681575580
0.544902440 0.646480430 0.642137580
0.160550200 0.770986380 0.870011670
0.204205090 0.699110580 0.600106600
0.423173970 0.686839200 0.246525970
0.161938640 0.675409330 0.111565890
0.827653730 0.703591200 0.191776640
0.685007860 0.736476510 0.046969260
0.852098410 0.542412480 0.941514320
0.093351950 0.218353460 0.589835810
0.681108490 0.236473180 0.173092550
0.525113680 0.182939250 0.617001050
0.020102950 0.171976990 0.156065030
0.183051800 0.327985290 0.905650920
0.559750990 0.186226860 0.141658020
0.942516130 0.203006300 0.720694550
0.492578900 0.797180100 0.877567860
0.686745720 0.807260650 0.291026030
0.139162430 0.745963870 0.857464070
0.368047650 0.833625230 0.794041430
0.219675580 0.648058860 0.558041810
0.384999030 0.636214300 0.114765300
0.044772800 0.627142270 0.145094890
0.133095390 0.637824850 0.333504210
0.771468260 0.675522580 0.007968820
0.823664240 0.534827560 0.999036150
0.398794940 0.750735340 0.638240060
0.308073460 0.815269040 0.747996420
0.165560040 0.214127870 0.465162410
0.547073790 0.248172160 0.004486550
0.135343050 0.263283050 0.602190810
0.999025430 0.197817440 0.917427770
0.000828300 0.118372160 0.368609700
0.790692750 0.261525630 0.178195040
0.956835950 0.248618650 0.588048920
0.153657050 0.468435220 0.531009170
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= 225
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 = 1476 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 15 4 16
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 = 605.4 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
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
Ionic Valenz
ZVAL = 4.00 6.00 7.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.99 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 294.0000 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 = 0.11E-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 = 0.849622 1.605553 9.821477 0.721858
Thomas-Fermi vector in A = 1.965472
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 78
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)
0.23024755 0.55236104 0.10826773
0.07672866 0.60072455 0.47986785
0.53087801 0.53210237 0.25486194
0.46545204 0.62369750 0.29908121
0.00340514 0.23909338 0.43360943
0.25340514 0.23909338 0.31862403
0.00340514 0.31201074 0.06422657
0.25340514 0.31201074 0.18800689
0.00340514 0.38851487 0.43783902
0.25340514 0.38851487 0.31439444
0.15673391 0.51715220 0.58273749
0.09213121 0.60720725 0.00972436
0.47080212 0.52427059 0.66494140
0.36264199 0.57154732 0.83611947
0.25340514 0.23909338 0.81862403
0.00340514 0.31201074 0.56422657
0.25340514 0.31201074 0.68800689
0.00340514 0.38851487 0.93783902
0.25340514 0.38851487 0.81439444
0.74521934 0.54440001 0.03861704
0.56699782 0.55235536 0.34986300
0.90666725 0.52422208 0.25082192
0.83366921 0.59247015 0.36966673
0.50340514 0.23909338 0.43360943
0.75340514 0.23909338 0.31862403
0.50340514 0.31201074 0.06422657
0.75340514 0.31201074 0.18800689
0.50340514 0.38851487 0.43783902
0.75340514 0.38851487 0.31439444
0.66239310 0.55522232 0.62556282
0.63798860 0.62544654 0.99681733
0.85526611 0.52284960 0.66121118
0.82587270 0.57427463 0.83441124
0.50340514 0.23909338 0.93360943
0.75340514 0.23909338 0.81862403
0.75340514 0.31201074 0.68800689
0.50340514 0.38851487 0.93783902
0.75340514 0.38851487 0.81439444
0.32866577 0.73578346 0.77996847
0.92372567 0.75640902 0.68157558
0.54490244 0.64648043 0.64213758
0.16055020 0.77098638 0.87001167
0.20420509 0.69911058 0.60010660
0.42317397 0.68683920 0.24652597
0.16193864 0.67540933 0.11156589
0.82765373 0.70359120 0.19177664
0.68500786 0.73647651 0.04696926
0.85209841 0.54241248 0.94151432
0.09335195 0.21835346 0.58983581
0.68110849 0.23647318 0.17309255
0.52511368 0.18293925 0.61700105
0.02010295 0.17197699 0.15606503
0.18305180 0.32798529 0.90565092
0.55975099 0.18622686 0.14165802
0.94251613 0.20300630 0.72069455
0.49257890 0.79718010 0.87756786
0.68674572 0.80726065 0.29102603
0.13916243 0.74596387 0.85746407
0.36804765 0.83362523 0.79404143
0.21967558 0.64805886 0.55804181
0.38499903 0.63621430 0.11476530
0.04477280 0.62714227 0.14509489
0.13309539 0.63782485 0.33350421
0.77146826 0.67552258 0.00796882
0.82366424 0.53482756 0.99903615
0.39879494 0.75073534 0.63824006
0.30807346 0.81526904 0.74799642
0.16556004 0.21412787 0.46516241
0.54707379 0.24817216 0.00448655
0.13534305 0.26328305 0.60219081
0.99902543 0.19781744 0.91742777
0.00082830 0.11837216 0.36860970
0.79069275 0.26152563 0.17819504
0.95683595 0.24861865 0.58804892
0.15365705 0.46843522 0.53100917
position of ions in cartesian coordinates (Angst):
1.76441000 13.98920617 1.17332554
0.58797939 15.21407010 5.20045266
4.06817128 13.47613104 2.76200511
3.56680553 15.79588762 3.24122083
0.02609393 6.05532676 4.69913813
1.94186893 6.05532676 3.45301146
0.02609393 7.90204640 0.69604004
1.94186893 7.90204640 2.03747955
0.02609393 9.83960530 4.74497530
1.94186893 9.83960530 3.40717429
1.20106763 13.09750005 6.31527769
0.70601068 15.37825225 0.10538542
3.60780373 13.27778182 7.20614284
2.77896183 14.47512174 9.06124409
1.94186893 6.05532676 8.87164146
0.02609393 7.90204640 6.11467004
1.94186893 7.90204640 7.45610955
0.02609393 9.83960530 10.16360530
1.94186893 9.83960530 8.82580429
5.71069032 13.78758353 0.41850290
4.34496099 13.98906232 3.79155630
6.94788180 13.27655324 2.71822236
6.38849052 15.00501751 4.00617447
3.85764393 6.05532676 4.69913813
5.77341893 6.05532676 3.45301146
3.85764393 7.90204640 0.69604004
5.77341893 7.90204640 2.03747955
3.85764393 9.83960530 4.74497530
5.77341893 9.83960530 3.40717429
5.07598456 14.06167152 6.77938693
4.88897044 15.84018416 10.80276858
6.55398973 13.24179354 7.16571747
6.32874509 14.54419413 9.04273155
3.85764393 6.05532676 10.11776813
5.77341893 6.05532676 8.87164146
5.77341893 7.90204640 7.45610955
3.85764393 9.83960530 10.16360530
5.77341893 9.83960530 8.82580429
2.51859866 18.63459906 8.45272110
7.07860218 19.15696612 7.38641177
4.17564189 16.37289267 6.95901191
1.23031224 19.52615526 9.42854267
1.56484403 17.70581437 6.50351125
3.24282445 17.39502695 2.67166603
1.24095199 17.10555177 1.20906856
6.34239330 17.81929145 2.07833331
5.24928373 18.65215139 0.50901808
6.52971533 13.73724695 10.20343548
0.71536533 5.53006340 6.39220403
5.21940247 5.98896705 1.87584897
4.02399864 4.63315603 6.68660080
0.15405092 4.35552364 1.69131731
1.40274425 8.30662105 9.81477449
4.28942781 4.71641870 1.53518479
7.22259536 5.14137816 7.81035422
3.77468137 20.18954265 9.51043107
5.26260113 20.44484467 3.15392475
1.06641562 18.89243016 9.29256107
2.82038595 21.11255930 8.60523343
1.68339594 16.41286830 6.04764419
2.95028607 16.11289060 1.24374140
0.34309844 15.88313056 1.57243105
1.01992328 16.15367972 3.61427183
5.91183842 17.10841997 0.08636017
6.31182144 13.54514975 10.82681451
3.05600550 19.01327337 6.91677347
2.36079773 20.64766676 8.10623168
1.26870314 5.42304526 5.04108598
4.19228116 6.28525776 0.04862191
1.03714733 6.66795918 6.52609838
7.65563177 5.00996405 9.94240327
0.00634735 2.99791700 3.99471916
6.05915761 6.62345041 1.93114598
7.33232957 6.29656565 6.37283904
1.17748934 11.86368407 5.75468444
--------------------------------------------------------------------------------------------------------
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 530055. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7048. kBytes
fftplans : 26165. kBytes
grid : 93566. kBytes
one-center: 460. kBytes
wavefun : 372816. 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 294.0000000 magnetization 75.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1391
Maximum index for augmentation-charges 1513 (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 : 3744
total energy-change (2. order) : 0.1905791E+04 (-0.9912592E+04)
number of electron 294.0000000 magnetization 75.0000000
augmentation part 294.0000000 magnetization 75.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 10436.93907447
-Hartree energ DENC = -21357.30086753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.60769117
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = -0.00983300
eigenvalues EBANDS = -583.97310473
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1905.79062473 eV
energy without entropy = 1905.80045773 energy(sigma->0) = 1905.79390239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4716
total energy-change (2. order) :-0.1711276E+04 (-0.1620234E+04)
number of electron 294.0000000 magnetization 75.0000000
augmentation part 294.0000000 magnetization 75.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 10436.93907447
-Hartree energ DENC = -21357.30086753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.60769117
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = -0.02230502
eigenvalues EBANDS = -2295.23638264
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 194.51487480 eV
energy without entropy = 194.53717982 energy(sigma->0) = 194.52230981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4527
total energy-change (2. order) :-0.2574755E+03 (-0.2428441E+03)
number of electron 294.0000000 magnetization 75.0000000
augmentation part 294.0000000 magnetization 75.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 10436.93907447
-Hartree energ DENC = -21357.30086753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.60769117
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.00743286
eigenvalues EBANDS = -2552.74157743
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.96058210 eV
energy without entropy = -62.96801497 energy(sigma->0) = -62.96305973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4563
total energy-change (2. order) :-0.1106455E+02 (-0.1090319E+02)
number of electron 294.0000000 magnetization 75.0000000
augmentation part 294.0000000 magnetization 75.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 10436.93907447
-Hartree energ DENC = -21357.30086753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.60769117
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.00921521
eigenvalues EBANDS = -2563.80791187
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -74.02513420 eV
energy without entropy = -74.03434942 energy(sigma->0) = -74.02820594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 5139
total energy-change (2. order) :-0.4414426E+00 (-0.4407809E+00)
number of electron 294.0000087 magnetization 69.4086606
augmentation part -1.1638064 magnetization 55.2009393
Broyden mixing:
rms(total) = 0.12249E+03 rms(broyden)= 0.12249E+03
rms(prec ) = 0.12251E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 10436.93907447
-Hartree energ DENC = -21357.30086753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.60769117
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.01009697
eigenvalues EBANDS = -2564.25023618
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -74.46657676 eV
energy without entropy = -74.47667373 energy(sigma->0) = -74.46994241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4284
total energy-change (2. order) : 0.5291770E+02 (-0.4317221E+02)
number of electron 294.0000058 magnetization 61.1419114
augmentation part -10.9309108 magnetization 33.5462260
Broyden mixing:
rms(total) = 0.69353E+02 rms(broyden)= 0.69353E+02
rms(prec ) = 0.69604E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1870
2.1870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 10436.93907447
-Hartree energ DENC = -21787.99064356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 260.64155380
PAW double counting = 109053.10283743 -108387.03128387
entropy T*S EENTRO = 0.01779709
eigenvalues EBANDS = -2160.26406601
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.54887274 eV
energy without entropy = -21.56666983 energy(sigma->0) = -21.55480511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 7092
total energy-change (2. order) :-0.4100628E+04 (-0.3118974E+04)
number of electron 294.0000051 magnetization 61.1308492
augmentation part 2.4443008 magnetization 45.0177327
Broyden mixing:
rms(total) = 0.73878E+03 rms(broyden)= 0.73878E+03
rms(prec ) = 0.73942E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0938
2.1872 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 10436.93907447
-Hartree energ DENC = -21887.99613249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 237.99410662
PAW double counting = 461902.77742274 -461248.82043204
entropy T*S EENTRO = 0.01056002
eigenvalues EBANDS = -6126.11738396
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4122.17692673 eV
energy without entropy = -4122.18748675 energy(sigma->0) = -4122.18044674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 5148
total energy-change (2. order) : 0.9106804E+03 (-0.5738732E+03)
number of electron 294.0000070 magnetization 60.6502746
augmentation part 5.5808540 magnetization 46.7745413
Broyden mixing:
rms(total) = 0.28423E+03 rms(broyden)= 0.28423E+03
rms(prec ) = 0.28615E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7391
2.1900 0.0240 0.0033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 10436.93907447
-Hartree energ DENC = -21883.13434947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 243.95492373
PAW double counting = 462466.61575724 -461797.73627050
entropy T*S EENTRO = 0.00263798
eigenvalues EBANDS = -5241.17417413
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3211.49654276 eV
energy without entropy = -3211.49918074 energy(sigma->0) = -3211.49742209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4878
total energy-change (2. order) : 0.1513832E+04 (-0.9469733E+02)
number of electron 294.0000117 magnetization 59.8114848
augmentation part 6.3474934 magnetization 42.4459185
Broyden mixing:
rms(total) = 0.49013E+02 rms(broyden)= 0.49012E+02
rms(prec ) = 0.54552E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6055
2.1906 0.1141 0.1141 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 10436.93907447
-Hartree energ DENC = -21621.53383886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 238.86037483
PAW double counting = 465661.44669156 -464994.19177666
entropy T*S EENTRO = 0.01456366
eigenvalues EBANDS = -3982.23525301
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1697.66430611 eV
energy without entropy = -1697.67886977 energy(sigma->0) = -1697.66916066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 5094
total energy-change (2. order) : 0.1263582E+04 (-0.1630808E+03)
number of electron 294.0000123 magnetization 58.4142279
augmentation part 4.5375671 magnetization 37.7581145
Broyden mixing:
rms(total) = 0.20773E+02 rms(broyden)= 0.20772E+02
rms(prec ) = 0.22754E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5780
2.0410 0.3559 0.3559 0.1342 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 10436.93907447
-Hartree energ DENC = -21329.13862774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 235.53008266
PAW double counting = 465743.52237849 -465075.95933650
entropy T*S EENTRO = -0.00829385
eigenvalues EBANDS = -3008.00331459
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.08217916 eV
energy without entropy = -434.07388530 energy(sigma->0) = -434.07941454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 5274
total energy-change (2. order) : 0.2517344E+03 (-0.2354072E+03)
number of electron 294.0000054 magnetization 57.3959027
augmentation part -0.6787895 magnetization 35.3075927
Broyden mixing:
rms(total) = 0.10499E+02 rms(broyden)= 0.10496E+02
rms(prec ) = 0.13569E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5823
2.0669 0.4990 0.4990 0.2904 0.1356 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 10436.93907447
-Hartree energ DENC = -21437.80498296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.27358342
PAW double counting = 424034.39447741 -423368.98660571
entropy T*S EENTRO = 0.00338721
eigenvalues EBANDS = -2629.20252995
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.34773820 eV
energy without entropy = -182.35112541 energy(sigma->0) = -182.34886727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4950
total energy-change (2. order) : 0.8402288E+02 (-0.8824128E+02)
number of electron 294.0000080 magnetization 55.3232864
augmentation part -0.4222644 magnetization 39.6281383
Broyden mixing:
rms(total) = 0.74998E+01 rms(broyden)= 0.74982E+01
rms(prec ) = 0.89195E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5753
2.0505 0.6113 0.6113 0.3576 0.2556 0.1375 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 10436.93907447
-Hartree energ DENC = -21532.39857175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 221.36153650
PAW double counting = 425689.59412523 -425024.91457506
entropy T*S EENTRO = -0.00190865
eigenvalues EBANDS = -2451.94039549
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.32485683 eV
energy without entropy = -98.32294819 energy(sigma->0) = -98.32422062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4653
total energy-change (2. order) : 0.8973563E+02 (-0.4952673E+02)
number of electron 294.0000094 magnetization 53.8860891
augmentation part -1.0827022 magnetization 38.1591345
Broyden mixing:
rms(total) = 0.54909E+01 rms(broyden)= 0.54898E+01
rms(prec ) = 0.60207E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5732
2.0953 0.6820 0.6820 0.3728 0.3728 0.2401 0.1376 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 10436.93907447
-Hartree energ DENC = -21596.74493806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 226.91464372
PAW double counting = 422435.34290393 -421771.80756310
entropy T*S EENTRO = -0.04012472
eigenvalues EBANDS = -2302.22908585
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8.58923170 eV
energy without entropy = -8.54910698 energy(sigma->0) = -8.57585680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4392
total energy-change (2. order) : 0.2674512E+02 (-0.9457913E+01)
number of electron 294.0000074 magnetization 50.4448800
augmentation part -2.5714013 magnetization 32.4628855
Broyden mixing:
rms(total) = 0.42191E+01 rms(broyden)= 0.42180E+01
rms(prec ) = 0.44315E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6345
2.2161 0.8703 0.8703 0.4880 0.4454 0.4454 0.0030 0.1377 0.2345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 10436.93907447
-Hartree energ DENC = -21691.96955602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.89074897
PAW double counting = 425514.90040996 -424852.39469558
entropy T*S EENTRO = -0.02128524
eigenvalues EBANDS = -2184.22466900
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 18.15588547 eV
energy without entropy = 18.17717071 energy(sigma->0) = 18.16298055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4491
total energy-change (2. order) :-0.7631109E+00 (-0.6582542E+01)
number of electron 294.0000052 magnetization 49.3916195
augmentation part -5.7702342 magnetization 25.8065568
Broyden mixing:
rms(total) = 0.48851E+01 rms(broyden)= 0.48824E+01
rms(prec ) = 0.53790E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6278
2.2082 0.9025 0.9025 0.7681 0.4194 0.4194 0.0030 0.1377 0.2336 0.2833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 10436.93907447
-Hartree energ DENC = -21748.57806935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 232.87021489
PAW double counting = 437913.61149361 -437251.95024430
entropy T*S EENTRO = -0.01018614
eigenvalues EBANDS = -2128.52536652
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 17.39277455 eV
energy without entropy = 17.40296069 energy(sigma->0) = 17.39616993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) :-0.3769921E+01 (-0.4186064E+01)
number of electron 294.0000071 magnetization 48.2070292
augmentation part -5.5594085 magnetization 26.5130696
Broyden mixing:
rms(total) = 0.41784E+01 rms(broyden)= 0.41761E+01
rms(prec ) = 0.43714E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6146
2.1642 0.9269 0.9269 0.9719 0.4388 0.4388 0.0030 0.1377 0.2649 0.2649
0.2233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 10436.93907447
-Hartree energ DENC = -21759.72067913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 227.76506043
PAW double counting = 433037.09906174 -432374.95165926
entropy T*S EENTRO = -0.01519578
eigenvalues EBANDS = -2116.52866724
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 13.62285315 eV
energy without entropy = 13.63804893 energy(sigma->0) = 13.62791841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4545
total energy-change (2. order) :-0.4082886E+01 (-0.3748241E+01)
number of electron 294.0000068 magnetization 46.5963273
augmentation part -4.3953117 magnetization 23.6851205
Broyden mixing:
rms(total) = 0.33296E+01 rms(broyden)= 0.33281E+01
rms(prec ) = 0.34690E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6087
2.0886 1.1648 0.9521 0.9521 0.4793 0.4793 0.0030 0.1377 0.3117 0.3117
0.2343 0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 10436.93907447
-Hartree energ DENC = -21724.04942799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 222.87228283
PAW double counting = 426959.28545580 -426296.50832508
entropy T*S EENTRO = -0.04554793
eigenvalues EBANDS = -2151.98940317
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 9.53996683 eV
energy without entropy = 9.58551476 energy(sigma->0) = 9.55514947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4491
total energy-change (2. order) :-0.1634842E+01 (-0.1500245E+01)
number of electron 294.0000063 magnetization 44.0730573
augmentation part -3.7305904 magnetization 24.5464079
Broyden mixing:
rms(total) = 0.28911E+01 rms(broyden)= 0.28903E+01
rms(prec ) = 0.30299E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6162
1.9071 1.6538 0.8708 0.8708 0.6301 0.0030 0.4533 0.3744 0.3744 0.1377
0.2970 0.2288 0.2092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 10436.93907447
-Hartree energ DENC = -21715.51267552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.54284430
PAW double counting = 422439.92411763 -421776.54507313
entropy T*S EENTRO = 0.02518081
eigenvalues EBANDS = -2158.50420115
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.90512532 eV
energy without entropy = 7.87994451 energy(sigma->0) = 7.89673172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4527
total energy-change (2. order) :-0.1357310E+01 (-0.9627150E+00)
number of electron 294.0000084 magnetization 42.7737774
augmentation part -4.2851684 magnetization 20.1233862
Broyden mixing:
rms(total) = 0.24556E+01 rms(broyden)= 0.24544E+01
rms(prec ) = 0.25705E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6103
1.8291 1.8291 0.9247 0.8233 0.8233 0.4798 0.3966 0.3966 0.0030 0.1377
0.2340 0.2340 0.2297 0.2029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 10436.93907447
-Hartree energ DENC = -21732.63374429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 217.20133379
PAW double counting = 421221.74383067 -420558.26199878
entropy T*S EENTRO = -0.02320493
eigenvalues EBANDS = -2141.45333327
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6.54781557 eV
energy without entropy = 6.57102050 energy(sigma->0) = 6.55555055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4365
total energy-change (2. order) :-0.2308393E+01 (-0.4296075E+00)
number of electron 294.0000077 magnetization 42.4416391
augmentation part -5.0984255 magnetization 20.5471862
Broyden mixing:
rms(total) = 0.23710E+01 rms(broyden)= 0.23695E+01
rms(prec ) = 0.24283E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5800
1.8781 1.8781 0.8220 0.8220 0.8797 0.5020 0.3886 0.3886 0.0030 0.2363
0.2255 0.2255 0.1377 0.1564 0.1564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 10436.93907447
-Hartree energ DENC = -21752.76212830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.34404082
PAW double counting = 421708.75854382 -421045.29903288
entropy T*S EENTRO = -0.01046452
eigenvalues EBANDS = -2122.76646869
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.23942263 eV
energy without entropy = 4.24988715 energy(sigma->0) = 4.24291080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4446
total energy-change (2. order) :-0.1593998E+01 (-0.2235155E+00)
number of electron 294.0000077 magnetization 41.7148078
augmentation part -4.7840856 magnetization 19.7887271
Broyden mixing:
rms(total) = 0.20744E+01 rms(broyden)= 0.20740E+01
rms(prec ) = 0.21160E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5670
1.8964 1.8964 0.8109 0.8109 0.8488 0.5385 0.3794 0.3794 0.0030 0.2540
0.2540 0.2846 0.2311 0.1377 0.1880 0.1585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 10436.93907447
-Hartree energ DENC = -21749.07007441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 215.17216704
PAW double counting = 421045.02425776 -420381.50146836
entropy T*S EENTRO = -0.02698970
eigenvalues EBANDS = -2126.92740036
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.64542435 eV
energy without entropy = 2.67241405 energy(sigma->0) = 2.65442092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4284
total energy-change (2. order) :-0.2019979E+01 (-0.1138268E+00)
number of electron 294.0000081 magnetization 41.0540715
augmentation part -5.0416216 magnetization 18.4788268
Broyden mixing:
rms(total) = 0.22302E+01 rms(broyden)= 0.22296E+01
rms(prec ) = 0.22914E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5681
1.9207 1.9207 0.7968 0.7968 0.5329 0.5329 0.6133 0.6133 0.3800 0.3800
0.0030 0.2565 0.2314 0.2314 0.1377 0.1778 0.1317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 10436.93907447
-Hartree energ DENC = -21754.36991485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 214.36153693
PAW double counting = 420560.37104117 -419896.81914814
entropy T*S EENTRO = 0.00081615
eigenvalues EBANDS = -2122.89381868
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.62544495 eV
energy without entropy = 0.62462880 energy(sigma->0) = 0.62517290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 4392
total energy-change (2. order) :-0.2722976E+01 (-0.7841649E-01)
number of electron 294.0000081 magnetization 39.9840759
augmentation part -5.0122818 magnetization 17.5436066
Broyden mixing:
rms(total) = 0.20915E+01 rms(broyden)= 0.20914E+01
rms(prec ) = 0.21511E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6118
1.9090 1.9090 0.9563 0.9563 0.8719 0.8719 0.7006 0.5227 0.4165 0.4165
0.0030 0.2664 0.2664 0.2475 0.2314 0.1377 0.1804 0.1478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 10436.93907447
-Hartree energ DENC = -21756.34799896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 212.84381910
PAW double counting = 419924.73528476 -419261.12469248
entropy T*S EENTRO = -0.00827529
eigenvalues EBANDS = -2122.17060072
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2.09753121 eV
energy without entropy = -2.08925592 energy(sigma->0) = -2.09477278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 4311
total energy-change (2. order) :-0.4549028E+01 (-0.2010076E+00)
number of electron 294.0000082 magnetization 38.3615004
augmentation part -4.9838486 magnetization 16.8632189
Broyden mixing:
rms(total) = 0.19762E+01 rms(broyden)= 0.19757E+01
rms(prec ) = 0.20238E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6173
1.9768 1.9768 1.0873 1.0873 0.8271 0.8271 0.7048 0.5904 0.0030 0.4089
0.4089 0.3263 0.2968 0.2968 0.2324 0.2168 0.1377 0.1820 0.1423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 10436.93907447
-Hartree energ DENC = -21762.88915187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 210.03965207
PAW double counting = 418554.08123039 -417890.39359510
entropy T*S EENTRO = -0.01278236
eigenvalues EBANDS = -2117.44684489
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6.64655938 eV
energy without entropy = -6.63377702 energy(sigma->0) = -6.64229860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 4518
total energy-change (2. order) :-0.4046795E+01 (-0.1946249E+00)
number of electron 294.0000075 magnetization 37.5301257
augmentation part -5.0338249 magnetization 16.2375762
Broyden mixing:
rms(total) = 0.18699E+01 rms(broyden)= 0.18695E+01
rms(prec ) = 0.19489E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6271
1.9412 1.9412 1.2304 1.2304 0.7989 0.7989 0.7947 0.7947 0.4324 0.4324
0.0030 0.3444 0.3444 0.2743 0.2743 0.2339 0.1377 0.2089 0.1817 0.1442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 10436.93907447
-Hartree energ DENC = -21767.43293763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.99105201
PAW double counting = 417406.95645121 -416743.22823741
entropy T*S EENTRO = -0.00511344
eigenvalues EBANDS = -2114.94950133
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.69335421 eV
energy without entropy = -10.68824077 energy(sigma->0) = -10.69164973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 4563
total energy-change (2. order) :-0.1697081E+01 (-0.9568928E-01)
number of electron 294.0000076 magnetization 36.6045697
augmentation part -4.9349122 magnetization 16.2798717
Broyden mixing:
rms(total) = 0.17834E+01 rms(broyden)= 0.17832E+01
rms(prec ) = 0.18386E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6296
1.9140 1.9140 1.3629 1.3629 0.7687 0.7687 0.7781 0.7781 0.4946 0.4946
0.0030 0.4132 0.4132 0.3023 0.2724 0.2724 0.2332 0.1377 0.2121 0.1823
0.1434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 10436.93907447
-Hartree energ DENC = -21773.16807111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.76950368
PAW double counting = 416977.91980967 -416314.17106314
entropy T*S EENTRO = -0.01688153
eigenvalues EBANDS = -2109.69866563
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.39043568 eV
energy without entropy = -12.37355416 energy(sigma->0) = -12.38480851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 4176
total energy-change (2. order) :-0.1820758E+01 (-0.5726736E-01)
number of electron 294.0000072 magnetization 35.1000159
augmentation part -4.9426322 magnetization 15.5161430
Broyden mixing:
rms(total) = 0.16630E+01 rms(broyden)= 0.16628E+01
rms(prec ) = 0.17155E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6459
1.9658 1.9658 1.3255 1.3255 0.9113 0.9113 0.8070 0.8070 0.6871 0.5884
0.4291 0.4291 0.0030 0.2820 0.2820 0.2943 0.2943 0.2328 0.1377 0.2061
0.1816 0.1437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 10436.93907447
-Hartree energ DENC = -21776.83388772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 205.60134540
PAW double counting = 416035.04378223 -415371.26083524
entropy T*S EENTRO = 0.01396763
eigenvalues EBANDS = -2106.75049804
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.21119335 eV
energy without entropy = -14.22516098 energy(sigma->0) = -14.21584923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 4446
total energy-change (2. order) :-0.2254100E+01 (-0.8317790E-01)
number of electron 294.0000072 magnetization 34.1802105
augmentation part -4.8982937 magnetization 15.3539179
Broyden mixing:
rms(total) = 0.15215E+01 rms(broyden)= 0.15214E+01
rms(prec ) = 0.15613E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6481
1.9882 1.9882 1.2912 1.2912 0.8557 0.8557 0.9307 0.9307 0.7540 0.7540
0.4254 0.4254 0.0030 0.3349 0.3349 0.2827 0.2827 0.2771 0.2325 0.1377
0.2054 0.1818 0.1437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 10436.93907447
-Hartree energ DENC = -21784.67578626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 204.44064187
PAW double counting = 415066.67702182 -414402.88138683
entropy T*S EENTRO = 0.02939952
eigenvalues EBANDS = -2100.03011611
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.46529361 eV
energy without entropy = -16.49469313 energy(sigma->0) = -16.47509345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 4716
total energy-change (2. order) :-0.1082031E+01 (-0.4649384E-01)
number of electron 294.0000072 magnetization 33.3049085
augmentation part -4.8810415 magnetization 15.0998845
Broyden mixing:
rms(total) = 0.14079E+01 rms(broyden)= 0.14078E+01
rms(prec ) = 0.14287E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6537
2.0300 2.0300 1.2599 1.0674 1.0674 0.9919 0.9919 1.0072 0.7575 0.7575
0.4443 0.4443 0.0030 0.3974 0.3974 0.2815 0.2815 0.2892 0.2892 0.2327
0.1377 0.2053 0.1817 0.1437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 10436.93907447
-Hartree energ DENC = -21790.04901775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.73979703
PAW double counting = 414467.46454839 -413803.66395598
entropy T*S EENTRO = 0.03488146
eigenvalues EBANDS = -2095.04850986
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.54732434 eV
energy without entropy = -17.58220580 energy(sigma->0) = -17.55895149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 4329
total energy-change (2. order) :-0.1264465E+01 (-0.3347028E-01)
number of electron 294.0000073 magnetization 31.0074100
augmentation part -4.8588427 magnetization 13.2471196
Broyden mixing:
rms(total) = 0.13390E+01 rms(broyden)= 0.13389E+01
rms(prec ) = 0.13564E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7082
2.2406 2.2406 1.3692 1.3692 1.2502 1.2502 0.9517 0.9517 0.8165 0.8165
0.5809 0.5809 0.4364 0.4364 0.0030 0.3318 0.3318 0.2818 0.2818 0.2830
0.2326 0.1377 0.2053 0.1818 0.1437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 10436.93907447
-Hartree energ DENC = -21793.83213982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.97091540
PAW double counting = 414071.09146461 -413407.27280582
entropy T*S EENTRO = 0.03316517
eigenvalues EBANDS = -2091.77732102
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18.81178910 eV
energy without entropy = -18.84495427 energy(sigma->0) = -18.82284416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 4527
total energy-change (2. order) :-0.3599449E+01 (-0.1385280E+00)
number of electron 294.0000073 magnetization 29.4570787
augmentation part -4.8116223 magnetization 13.1300200
Broyden mixing:
rms(total) = 0.12193E+01 rms(broyden)= 0.12191E+01
rms(prec ) = 0.12342E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7205
2.2336 2.2336 1.5402 1.5402 1.2814 1.2814 0.9887 0.8188 0.8188 0.8414
0.8414 0.6387 0.0030 0.4365 0.4365 0.3666 0.3422 0.3422 0.2817 0.2817
0.2834 0.2327 0.1377 0.2053 0.1818 0.1437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 10436.93907447
-Hartree energ DENC = -21802.51422503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 200.80714582
PAW double counting = 412853.68486573 -412189.79838811
entropy T*S EENTRO = 0.01617066
eigenvalues EBANDS = -2084.58173937
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.41123792 eV
energy without entropy = -22.42740858 energy(sigma->0) = -22.41662814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 4095
total energy-change (2. order) :-0.2035023E+01 (-0.7370308E-01)
number of electron 294.0000073 magnetization 28.7876337
augmentation part -4.7270799 magnetization 13.3860306
Broyden mixing:
rms(total) = 0.11283E+01 rms(broyden)= 0.11278E+01
rms(prec ) = 0.11388E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7265
2.2814 2.2814 1.5679 1.5679 1.2732 1.2732 1.0509 0.8304 0.8304 0.8780
0.8780 0.6778 0.0030 0.4420 0.4420 0.4618 0.4618 0.3328 0.3328 0.2817
0.2817 0.2835 0.2326 0.1377 0.2053 0.1818 0.1437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 10436.93907447
-Hartree energ DENC = -21805.84728769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 199.51491117
PAW double counting = 412305.80683457 -411641.90134574
entropy T*S EENTRO = 0.01608575
eigenvalues EBANDS = -2082.01039169
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.44626125 eV
energy without entropy = -24.46234700 energy(sigma->0) = -24.45162316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) :-0.9667057E+00 (-0.2530812E-01)
number of electron 294.0000074 magnetization 26.9705772
augmentation part -4.7285585 magnetization 11.8812857
Broyden mixing:
rms(total) = 0.10704E+01 rms(broyden)= 0.10702E+01
rms(prec ) = 0.10775E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7319
2.3775 2.3775 1.5167 1.5167 1.3126 1.3126 0.8892 0.8892 0.9072 0.9072
0.8279 0.6727 0.6727 0.6389 0.0030 0.4366 0.4366 0.3740 0.3375 0.3375
0.2817 0.2817 0.2835 0.2327 0.1377 0.2053 0.1818 0.1437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 10436.93907447
-Hartree energ DENC = -21807.60820595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 198.98502353
PAW double counting = 412078.18904338 -411414.29192050
entropy T*S EENTRO = 0.01926110
eigenvalues EBANDS = -2080.68110095
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.41296700 eV
energy without entropy = -25.43222810 energy(sigma->0) = -25.41938736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 4230
total energy-change (2. order) :-0.2226072E+01 (-0.7061797E-01)
number of electron 294.0000075 magnetization 23.6228548
augmentation part -4.8281084 magnetization 8.9279037
Broyden mixing:
rms(total) = 0.10091E+01 rms(broyden)= 0.10091E+01
rms(prec ) = 0.10168E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7948
3.0275 3.0275 1.6727 1.6727 1.3406 1.3406 1.0583 1.0583 0.8478 0.8478
0.8427 0.8427 0.6222 0.6222 0.0030 0.4378 0.4378 0.4645 0.4645 0.3346
0.3346 0.2817 0.2817 0.2834 0.2326 0.1377 0.2053 0.1818 0.1437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 10436.93907447
-Hartree energ DENC = -21814.05193420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 197.94026341
PAW double counting = 411322.48696458 -410658.57812505
entropy T*S EENTRO = 0.02868884
eigenvalues EBANDS = -2075.43982873
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -27.63903877 eV
energy without entropy = -27.66772761 energy(sigma->0) = -27.64860172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 4167
total energy-change (2. order) :-0.3857689E+01 (-0.1860308E+00)
number of electron 294.0000076 magnetization 21.8451845
augmentation part -4.7573221 magnetization 8.4228967
Broyden mixing:
rms(total) = 0.88154E+00 rms(broyden)= 0.88128E+00
rms(prec ) = 0.88679E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8277
3.4159 3.4159 1.5459 1.5459 1.4887 1.4887 1.1596 1.1596 0.8483 0.8483
0.8896 0.8896 0.7021 0.7021 0.6429 0.0030 0.4380 0.4380 0.4221 0.3693
0.3350 0.3350 0.2817 0.2817 0.2836 0.2326 0.1377 0.2053 0.1818 0.1437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 10436.93907447
-Hartree energ DENC = -21820.00777595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.65954963
PAW double counting = 409925.58455809 -409261.61329571
entropy T*S EENTRO = 0.03475116
eigenvalues EBANDS = -2071.12944781
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.49672822 eV
energy without entropy = -31.53147938 energy(sigma->0) = -31.50831194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 4167
total energy-change (2. order) :-0.2786225E+01 (-0.1416948E+00)
number of electron 294.0000077 magnetization 20.4543445
augmentation part -4.6289051 magnetization 7.8931749
Broyden mixing:
rms(total) = 0.78940E+00 rms(broyden)= 0.78909E+00
rms(prec ) = 0.79969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8261
3.4115 3.4115 1.6520 1.6520 1.2321 1.2321 1.3481 1.3481 0.8468 0.8468
0.9281 0.9281 0.7547 0.7547 0.5637 0.5637 0.0030 0.4377 0.4377 0.4190
0.4190 0.3348 0.3348 0.2817 0.2817 0.2835 0.2326 0.1377 0.2053 0.1818
0.1437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 10436.93907447
-Hartree energ DENC = -21818.64452864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 193.79917134
PAW double counting = 409498.28350195 -408834.24933512
entropy T*S EENTRO = 0.03302475
eigenvalues EBANDS = -2073.47971989
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34.28295323 eV
energy without entropy = -34.31597798 energy(sigma->0) = -34.29396148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
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| 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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