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 2024.09.11 23:51:26
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
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 0.77 0.32 0.99
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Cl 06Sep2000
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 C 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
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 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
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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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 = 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
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 C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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 Cl 06Sep2000 :
energy of atom 5 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (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 0.008 0.459 0.075- 3 2.32 18 2.40 12 2.41 22 2.42
2 0.001 0.536 0.449- 43 1.67 4 2.33 11 2.34 23 2.35
3 0.244 0.460 0.209- 1 2.32 20 2.32 10 2.34 4 2.37
4 0.247 0.540 0.323- 44 1.66 2 2.33 21 2.33 3 2.37
5 0.994 0.233 0.441- 6 2.29 25 2.29 16 2.33
6 0.244 0.233 0.326- 5 2.29 24 2.29 8 2.33
7 0.994 0.305 0.072- 8 2.34 27 2.34 18 2.37
8 0.244 0.305 0.196- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.994 0.382 0.446- 10 2.34 29 2.34 11 2.34 16 2.37
10 0.244 0.382 0.322- 9 2.34 28 2.34 3 2.34 8 2.37
11 0.003 0.458 0.568- 32 2.32 9 2.34 2 2.34 13 2.37
12 0.999 0.539 0.954- 45 1.65 14 2.31 33 2.36 1 2.41
13 0.248 0.463 0.701- 11 2.37 30 2.38 14 2.43 19 2.43
14 0.239 0.542 0.824- 41 1.70 12 2.31 31 2.34 13 2.43
15 0.244 0.233 0.826- 34 2.29 17 2.33
16 0.994 0.305 0.572- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.244 0.305 0.696- 15 2.33 16 2.34 19 2.37
18 0.994 0.382 0.946- 19 2.34 38 2.34 7 2.37 1 2.40
19 0.244 0.382 0.822- 18 2.34 37 2.34 17 2.37 13 2.43
20 0.481 0.459 0.075- 3 2.32 37 2.41 22 2.43 31 2.43
21 0.501 0.540 0.441- 42 1.67 4 2.33 23 2.34 30 2.38
22 0.745 0.458 0.199- 23 2.34 29 2.35 1 2.42 20 2.43
23 0.754 0.534 0.321- 46 1.73 21 2.34 22 2.34 2 2.35
24 0.494 0.233 0.441- 6 2.29 25 2.29
25 0.744 0.233 0.326- 5 2.29 24 2.29 27 2.33
26 0.494 0.305 0.072- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.744 0.305 0.196- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.494 0.382 0.446- 10 2.34 29 2.34 30 2.38
29 0.744 0.382 0.322- 9 2.34 28 2.34 22 2.35 27 2.37
30 0.489 0.461 0.562- 32 2.32 13 2.38 28 2.38 21 2.38
31 0.482 0.540 0.955- 47 1.68 14 2.34 33 2.38 20 2.43
32 0.743 0.457 0.678- 30 2.32 11 2.32 33 2.40 38 2.46
33 0.741 0.520 0.843- 48 1.74 12 2.36 31 2.38 32 2.40
34 0.494 0.233 0.941- 15 2.29 35 2.29 26 2.33
35 0.744 0.233 0.826- 34 2.29 36 2.33
36 0.744 0.305 0.696- 35 2.33 16 2.34 38 2.37
37 0.494 0.382 0.946- 19 2.34 38 2.34 26 2.37 20 2.41
38 0.744 0.382 0.822- 48 2.18 37 2.34 18 2.34 36 2.37 32 2.46
39 0.226 0.665 0.765- 41 1.65 49 1.80 65 2.03 63 2.04
40 0.552 0.659 0.522- 42 1.57 66 1.90 64 1.98
41 0.218 0.601 0.747- 39 1.65 14 1.70
42 0.511 0.598 0.512- 40 1.57 21 1.67
43 0.983 0.587 0.545- 57 0.98 2 1.67
44 0.227 0.596 0.242- 58 0.99 4 1.66
45 0.004 0.594 0.033- 59 0.98 12 1.65
46 0.753 0.587 0.219- 60 0.98 23 1.73
47 0.478 0.591 0.054- 61 0.99 31 1.68
48 0.731 0.458 0.914- 62 1.00 33 1.74 38 2.18
49 0.225 0.695 0.613- 52 1.08 54 1.09 39 1.80
50 0.508 0.785 0.512- 56 0.97 55 1.04 53 1.06
51 0.285 0.769 0.507-
52 0.096 0.688 0.576- 49 1.08
53 0.589 0.818 0.493- 50 1.06
54 0.244 0.737 0.617- 49 1.09
55 0.502 0.766 0.427- 50 1.04
56 0.491 0.778 0.599- 50 0.97
57 0.067 0.589 0.613- 43 0.98
58 0.299 0.599 0.167- 44 0.99
59 0.929 0.596 0.107- 45 0.98
60 0.744 0.621 0.262- 46 0.98
61 0.581 0.592 0.110- 47 0.99
62 0.753 0.459 0.005- 48 1.00
63 0.440 0.688 0.863- 39 2.04
64 0.649 0.679 0.360- 40 1.98
65 0.022 0.695 0.862- 39 2.03
66 0.728 0.670 0.643- 40 1.90
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 .
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)
0.007731480 0.458868830 0.074887930
0.001260400 0.535567980 0.449014390
0.243767810 0.460416330 0.208801240
0.246597000 0.540317470 0.322833910
0.993877490 0.232512850 0.441408560
0.243877490 0.232512850 0.326423160
0.993877490 0.305430210 0.072025700
0.243877490 0.305430210 0.195806020
0.993877490 0.381934340 0.445638150
0.243877490 0.381934340 0.322193570
0.003477290 0.458190970 0.567731030
0.999091670 0.538519910 0.953593130
0.248449130 0.462506670 0.700692430
0.238750760 0.542358910 0.824469340
0.243877490 0.232512850 0.826423160
0.993877490 0.305430210 0.572025700
0.243877490 0.305430210 0.695806020
0.993877490 0.381934340 0.945638150
0.243877490 0.381934340 0.822193570
0.480542910 0.459012040 0.075091770
0.501182630 0.539726630 0.440942060
0.744839620 0.458145890 0.198627800
0.753789220 0.534359830 0.320639390
0.493877490 0.232512850 0.441408560
0.743877490 0.232512850 0.326423160
0.493877490 0.305430210 0.072025700
0.743877490 0.305430210 0.195806020
0.493877490 0.381934340 0.445638150
0.743877490 0.381934340 0.322193570
0.489241320 0.461358150 0.562497700
0.482044380 0.540132430 0.954953660
0.743405240 0.456787010 0.677656930
0.740880660 0.519917030 0.843276040
0.493877490 0.232512850 0.941408560
0.743877490 0.232512850 0.826423160
0.743877490 0.305430210 0.695806020
0.493877490 0.381934340 0.945638150
0.743877490 0.381934340 0.822193570
0.226384540 0.665315180 0.764666420
0.552289640 0.658675070 0.522039130
0.217545620 0.600648510 0.747492720
0.511372610 0.598288910 0.511828620
0.982583030 0.586636010 0.545432270
0.227312000 0.595558030 0.242163580
0.003935860 0.593931790 0.033224580
0.753427400 0.586981840 0.219026400
0.478435740 0.591016340 0.054112330
0.731228370 0.458467340 0.914092190
0.224881870 0.694575370 0.612966340
0.507822650 0.784504410 0.511749260
0.284796280 0.769458160 0.506828610
0.095549370 0.687808940 0.576103890
0.588517000 0.817531770 0.493272450
0.243622950 0.737287690 0.616586880
0.502045910 0.766003330 0.426542600
0.491332360 0.778079010 0.599293200
0.067441630 0.589308010 0.613308390
0.299046440 0.599285640 0.166996780
0.929218680 0.595739960 0.106952380
0.743629640 0.621092000 0.261953380
0.581134920 0.591869480 0.110234380
0.753476970 0.459091920 0.005081190
0.440161730 0.687512790 0.863350840
0.649462090 0.679371850 0.360028070
0.022395920 0.695246570 0.861671930
0.727990980 0.670302470 0.643272410
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
----------------------------------------------------------------------------------------
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= 162
number of dos NEDOS = 301 number of ions NIONS = 66
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 8 2 12 4
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 = 1 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 = 644.9 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 12.01 1.00 35.45
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32 0.99
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 256.0000 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 = 0.15E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 31.87 215.05
Fermi-wavevector in a.u.,A,eV,Ry = 0.811316 1.533165 8.955817 0.658234
Thomas-Fermi vector in A = 1.920653
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
non-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 34
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)
0.00773148 0.45886883 0.07488793
0.00126040 0.53556798 0.44901439
0.24376781 0.46041633 0.20880124
0.24659700 0.54031747 0.32283391
0.99387749 0.23251285 0.44140856
0.24387749 0.23251285 0.32642316
0.99387749 0.30543021 0.07202570
0.24387749 0.30543021 0.19580602
0.99387749 0.38193434 0.44563815
0.24387749 0.38193434 0.32219357
0.00347729 0.45819097 0.56773103
0.99909167 0.53851991 0.95359313
0.24844913 0.46250667 0.70069243
0.23875076 0.54235891 0.82446934
0.24387749 0.23251285 0.82642316
0.99387749 0.30543021 0.57202570
0.24387749 0.30543021 0.69580602
0.99387749 0.38193434 0.94563815
0.24387749 0.38193434 0.82219357
0.48054291 0.45901204 0.07509177
0.50118263 0.53972663 0.44094206
0.74483962 0.45814589 0.19862780
0.75378922 0.53435983 0.32063939
0.49387749 0.23251285 0.44140856
0.74387749 0.23251285 0.32642316
0.49387749 0.30543021 0.07202570
0.74387749 0.30543021 0.19580602
0.49387749 0.38193434 0.44563815
0.74387749 0.38193434 0.32219357
0.48924132 0.46135815 0.56249770
0.48204438 0.54013243 0.95495366
0.74340524 0.45678701 0.67765693
0.74088066 0.51991703 0.84327604
0.49387749 0.23251285 0.94140856
0.74387749 0.23251285 0.82642316
0.74387749 0.30543021 0.69580602
0.49387749 0.38193434 0.94563815
0.74387749 0.38193434 0.82219357
0.22638454 0.66531518 0.76466642
0.55228964 0.65867507 0.52203913
0.21754562 0.60064851 0.74749272
0.51137261 0.59828891 0.51182862
0.98258303 0.58663601 0.54543227
0.22731200 0.59555803 0.24216358
0.00393586 0.59393179 0.03322458
0.75342740 0.58698184 0.21902640
0.47843574 0.59101634 0.05411233
0.73122837 0.45846734 0.91409219
0.22488187 0.69457537 0.61296634
0.50782265 0.78450441 0.51174926
0.28479628 0.76945816 0.50682861
0.09554937 0.68780894 0.57610389
0.58851700 0.81753177 0.49327245
0.24362295 0.73728769 0.61658688
0.50204591 0.76600333 0.42654260
0.49133236 0.77807901 0.59929320
0.06744163 0.58930801 0.61330839
0.29904644 0.59928564 0.16699678
0.92921868 0.59573996 0.10695238
0.74362964 0.62109200 0.26195338
0.58113492 0.59186948 0.11023438
0.75347697 0.45909192 0.00508119
0.44016173 0.68751279 0.86335084
0.64946209 0.67937185 0.36002807
0.02239592 0.69524657 0.86167193
0.72799098 0.67030247 0.64327241
position of ions in cartesian coordinates (Angst):
0.05924710 11.62140376 0.81157997
0.00965857 13.56390178 4.86608569
1.86801710 11.66059606 2.26283333
1.88969747 13.68418831 3.49863502
7.61618259 5.88866694 4.78365933
1.86885759 5.88866694 3.53753265
7.61618259 7.73538658 0.78056124
1.86885759 7.73538658 2.12200075
7.61618259 9.67294548 4.82949650
1.86885759 9.67294548 3.49169549
0.02664682 11.60423614 6.15264878
7.65613938 13.63866294 10.33433668
1.90389053 11.71353643 7.59358604
1.82957095 13.73589023 8.93498860
1.86885759 5.88866694 8.95616265
7.61618259 7.73538658 6.19919124
1.86885759 7.73538658 7.54063075
7.61618259 9.67294548 10.24812650
1.86885759 9.67294548 8.91032549
3.68244837 11.62503073 0.81378904
3.84061261 13.66922458 4.77860375
5.70778049 11.60309444 2.15258111
5.77636217 13.53330393 3.47485244
3.78463259 5.88866694 4.78365933
5.70040759 5.88866694 3.53753265
3.78463259 7.73538658 0.78056124
5.70040759 7.73538658 2.12200075
3.78463259 9.67294548 4.82949650
5.70040759 9.67294548 3.49169549
3.74910516 11.68444878 6.09593382
3.69395429 13.67950195 10.34908110
5.69678869 11.56867917 7.34394434
5.67744259 13.16752269 9.13880170
3.78463259 5.88866694 10.20228933
5.70040759 5.88866694 8.95616265
5.70040759 7.73538658 7.54063075
3.78463259 9.67294548 10.24812650
5.70040759 9.67294548 8.91032549
1.73480737 16.84990531 8.28688881
4.23225074 16.68173656 5.65747378
1.66707384 15.21214429 8.10077295
3.91869945 15.15238459 5.54681983
7.52963202 14.85726092 5.91099132
1.74191459 15.08322178 2.62438968
0.03016089 15.04203530 0.36006341
5.77358951 14.86601948 2.37364604
3.66630092 14.96819803 0.58642939
5.60347612 11.61123555 9.90625473
1.72329226 17.59095474 6.64287560
3.89149575 19.86851559 5.54595979
2.18242237 19.48745125 5.49263342
0.73220438 17.41958678 6.24338764
4.50986462 20.70497311 5.34572179
1.86690703 18.67269549 6.68211233
3.84722801 19.39995354 4.62255306
3.76512901 19.70578462 6.49469622
0.51681195 14.92493252 6.64658248
2.29162277 15.17762798 1.80978752
7.12069567 15.08782937 1.15907075
5.69850829 15.72990021 2.83885689
4.45329501 14.98980482 1.19463864
5.77396937 11.62705378 0.05506618
3.37300335 17.41208642 9.35635752
4.97689294 17.20590735 3.90171780
0.17162217 17.60795368 9.33816274
5.57866768 16.97621442 6.97131036
--------------------------------------------------------------------------------------------------------
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 701528. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 6123. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 202. kBytes
wavefun : 401998. 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 256.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1389
Maximum index for augmentation-charges 4212 (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 : 1360
total energy-change (2. order) : 0.1433049E+04 (-0.8346170E+04)
number of electron 256.0000000 magnetization
augmentation part 256.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26743.85544493
-Hartree energ DENC = -35418.59117725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.95423598
PAW double counting = 7841.10245098 -7153.46082637
entropy T*S EENTRO = -0.01456162
eigenvalues EBANDS = -312.25989877
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1433.04913146 eV
energy without entropy = 1433.06369308 energy(sigma->0) = 1433.05398534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1718
total energy-change (2. order) :-0.1540596E+04 (-0.1477541E+04)
number of electron 256.0000000 magnetization
augmentation part 256.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26743.85544493
-Hartree energ DENC = -35418.59117725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.95423598
PAW double counting = 7841.10245098 -7153.46082637
entropy T*S EENTRO = -0.02674770
eigenvalues EBANDS = -1852.84352941
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.54668527 eV
energy without entropy = -107.51993756 energy(sigma->0) = -107.53776936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.2368912E+03 (-0.2332973E+03)
number of electron 256.0000000 magnetization
augmentation part 256.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26743.85544493
-Hartree energ DENC = -35418.59117725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.95423598
PAW double counting = 7841.10245098 -7153.46082637
entropy T*S EENTRO = -0.00889573
eigenvalues EBANDS = -2089.75261786
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -344.43792174 eV
energy without entropy = -344.42902601 energy(sigma->0) = -344.43495650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1145510E+02 (-0.1139306E+02)
number of electron 256.0000000 magnetization
augmentation part 256.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26743.85544493
-Hartree energ DENC = -35418.59117725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.95423598
PAW double counting = 7841.10245098 -7153.46082637
entropy T*S EENTRO = -0.00989274
eigenvalues EBANDS = -2101.20672425
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.89302514 eV
energy without entropy = -355.88313240 energy(sigma->0) = -355.88972756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.3913392E+00 (-0.3910690E+00)
number of electron 256.0000151 magnetization
augmentation part -6.2906297 magnetization
Broyden mixing:
rms(total) = 0.37068E+01 rms(broyden)= 0.37052E+01
rms(prec ) = 0.38550E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26743.85544493
-Hartree energ DENC = -35418.59117725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.95423598
PAW double counting = 7841.10245098 -7153.46082637
entropy T*S EENTRO = -0.01004247
eigenvalues EBANDS = -2101.59791370
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.28436433 eV
energy without entropy = -356.27432186 energy(sigma->0) = -356.28101684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2271089E+02 (-0.7698899E+01)
number of electron 256.0000136 magnetization
augmentation part -7.1544013 magnetization
Broyden mixing:
rms(total) = 0.21212E+01 rms(broyden)= 0.21207E+01
rms(prec ) = 0.21587E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1732
1.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26743.85544493
-Hartree energ DENC = -35706.61974221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1.88167706
PAW double counting = 13393.78178603 -12711.01941775
entropy T*S EENTRO = -0.01274256
eigenvalues EBANDS = -1802.04906209
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -333.57347518 eV
energy without entropy = -333.56073262 energy(sigma->0) = -333.56922766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.1497824E+00 (-0.2221502E+01)
number of electron 256.0000134 magnetization
augmentation part -7.6336758 magnetization
Broyden mixing:
rms(total) = 0.10952E+01 rms(broyden)= 0.10949E+01
rms(prec ) = 0.11394E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2105
1.0489 1.3722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26743.85544493
-Hartree energ DENC = -35740.73723499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3.62336926
PAW double counting = 19761.34258146 -19079.97089193
entropy T*S EENTRO = 0.00086756
eigenvalues EBANDS = -1772.20932945
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -333.72325762 eV
energy without entropy = -333.72412518 energy(sigma->0) = -333.72354680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.6162639E+00 (-0.3514276E+00)
number of electron 256.0000134 magnetization
augmentation part -7.4998946 magnetization
Broyden mixing:
rms(total) = 0.56947E+00 rms(broyden)= 0.56945E+00
rms(prec ) = 0.62570E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2309
1.8938 0.8995 0.8995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26743.85544493
-Hartree energ DENC = -35790.88871121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5.10455673
PAW double counting = 22812.08043812 -22130.88057862
entropy T*S EENTRO = -0.02981598
eigenvalues EBANDS = -1722.72026320
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -333.10699370 eV
energy without entropy = -333.07717772 energy(sigma->0) = -333.09705504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) : 0.2064310E+00 (-0.2524138E+00)
number of electron 256.0000135 magnetization
augmentation part -7.3884838 magnetization
Broyden mixing:
rms(total) = 0.32608E+00 rms(broyden)= 0.32605E+00
rms(prec ) = 0.36319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
2.4709 1.0188 1.0188 0.5515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26743.85544493
-Hartree energ DENC = -35785.77357390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6.78514459
PAW double counting = 24264.55147006 -23583.59666025
entropy T*S EENTRO = -0.00994938
eigenvalues EBANDS = -1729.08437429
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.90056269 eV
energy without entropy = -332.89061331 energy(sigma->0) = -332.89724623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) : 0.1528113E+00 (-0.3973392E-01)
number of electron 256.0000135 magnetization
augmentation part -7.3687259 magnetization
Broyden mixing:
rms(total) = 0.12320E+00 rms(broyden)= 0.12319E+00
rms(prec ) = 0.13506E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2657
2.5344 1.1796 1.1796 0.8960 0.5391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26743.85544493
-Hartree energ DENC = -35823.35751737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.59314724
PAW double counting = 25589.42222834 -24908.73440064
entropy T*S EENTRO = -0.04441445
eigenvalues EBANDS = -1692.85417496
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.74775137 eV
energy without entropy = -332.70333692 energy(sigma->0) = -332.73294655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.1931416E-01 (-0.3875844E-01)
number of electron 256.0000134 magnetization
augmentation part -7.4319340 magnetization
Broyden mixing:
rms(total) = 0.11894E+00 rms(broyden)= 0.11889E+00
rms(prec ) = 0.13519E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1469
2.5261 1.3058 1.0347 1.0347 0.5367 0.4436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26743.85544493
-Hartree energ DENC = -35837.81349491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.04515527
PAW double counting = 25639.60967263 -24958.95362705
entropy T*S EENTRO = -0.02789952
eigenvalues EBANDS = -1678.85425241
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.76706553 eV
energy without entropy = -332.73916601 energy(sigma->0) = -332.75776569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.1450334E-01 (-0.6639663E-02)
number of electron 256.0000134 magnetization
augmentation part -7.4504525 magnetization
Broyden mixing:
rms(total) = 0.91406E-01 rms(broyden)= 0.91400E-01
rms(prec ) = 0.95040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1657
2.5606 1.8983 0.9493 0.8730 0.8730 0.5486 0.4573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26743.85544493
-Hartree energ DENC = -35837.54651432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.04856120
PAW double counting = 25505.73231187 -24825.02314897
entropy T*S EENTRO = -0.04172351
eigenvalues EBANDS = -1679.14942893
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.75256219 eV
energy without entropy = -332.71083867 energy(sigma->0) = -332.73865435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.8037966E-02 (-0.3519099E-02)
number of electron 256.0000134 magnetization
augmentation part -7.4348892 magnetization
Broyden mixing:
rms(total) = 0.44210E-01 rms(broyden)= 0.44196E-01
rms(prec ) = 0.46147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1881
2.4416 2.4416 0.9208 0.9208 0.9013 0.9013 0.5420 0.4351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26743.85544493
-Hartree energ DENC = -35839.16219251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.94605890
PAW double counting = 25312.10741503 -24631.32055335
entropy T*S EENTRO = -0.04060189
eigenvalues EBANDS = -1677.50203088
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.74452422 eV
energy without entropy = -332.70392233 energy(sigma->0) = -332.73099026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.8330336E-03 (-0.1357750E-02)
number of electron 256.0000134 magnetization
augmentation part -7.4197929 magnetization
Broyden mixing:
rms(total) = 0.15416E-01 rms(broyden)= 0.15403E-01
rms(prec ) = 0.18033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1922
2.5241 2.5241 0.9042 0.9042 0.9982 0.9440 0.9440 0.5424 0.4447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26743.85544493
-Hartree energ DENC = -35841.96290816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.92851589
PAW double counting = 25148.59007531 -24467.77696970
entropy T*S EENTRO = -0.04090105
eigenvalues EBANDS = -1674.71055000
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.74535725 eV
energy without entropy = -332.70445620 energy(sigma->0) = -332.73172357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.3292241E-03 (-0.2274247E-03)
number of electron 256.0000134 magnetization
augmentation part -7.4152652 magnetization
Broyden mixing:
rms(total) = 0.88559E-02 rms(broyden)= 0.88506E-02
rms(prec ) = 0.11464E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2214
2.5715 2.5715 1.5947 0.9025 0.9025 0.9776 0.9776 0.7243 0.5470 0.4444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26743.85544493
-Hartree energ DENC = -35844.12955562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.93230628
PAW double counting = 25098.89137445 -24418.06762291
entropy T*S EENTRO = -0.04083706
eigenvalues EBANDS = -1672.55873209
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.74568648 eV
energy without entropy = -332.70484942 energy(sigma->0) = -332.73207412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.4252573E-03 (-0.7827975E-04)
number of electron 256.0000134 magnetization
augmentation part -7.4125185 magnetization
Broyden mixing:
rms(total) = 0.71015E-02 rms(broyden)= 0.70997E-02
rms(prec ) = 0.91222E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2503
2.6348 2.6348 1.9705 0.9361 0.9361 1.0796 0.9108 0.9108 0.7483 0.5464
0.4447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26743.85544493
-Hartree energ DENC = -35846.94241715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.96673990
PAW double counting = 25083.17837349 -24402.35617159
entropy T*S EENTRO = -0.04107152
eigenvalues EBANDS = -1669.77894534
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.74611173 eV
energy without entropy = -332.70504021 energy(sigma->0) = -332.73242123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.4218625E-03 (-0.6059818E-04)
number of electron 256.0000134 magnetization
augmentation part -7.4140448 magnetization
Broyden mixing:
rms(total) = 0.45239E-02 rms(broyden)= 0.45229E-02
rms(prec ) = 0.60251E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2271
2.6520 2.6520 2.1004 1.2355 0.9518 0.9518 0.8543 0.8543 0.8022 0.4447
0.5456 0.6806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26743.85544493
-Hartree energ DENC = -35849.89068107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.01614617
PAW double counting = 25093.06084735 -24412.24379123
entropy T*S EENTRO = -0.04100464
eigenvalues EBANDS = -1666.87543064
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.74653360 eV
energy without entropy = -332.70552895 energy(sigma->0) = -332.73286538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.4130102E-03 (-0.4460047E-04)
number of electron 256.0000134 magnetization
augmentation part -7.4159146 magnetization
Broyden mixing:
rms(total) = 0.37106E-02 rms(broyden)= 0.37091E-02
rms(prec ) = 0.48644E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2013
2.7617 2.3980 2.3133 1.0131 1.0131 0.9461 0.9461 1.0007 0.7986 0.7986
0.4447 0.5451 0.6381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26743.85544493
-Hartree energ DENC = -35851.13444288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.02824522
PAW double counting = 25100.99560486 -24420.17914016
entropy T*S EENTRO = -0.04109373
eigenvalues EBANDS = -1665.64350039
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.74694661 eV
energy without entropy = -332.70585288 energy(sigma->0) = -332.73324870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.3249512E-03 (-0.1268734E-04)
number of electron 256.0000134 magnetization
augmentation part -7.4154715 magnetization
Broyden mixing:
rms(total) = 0.29668E-02 rms(broyden)= 0.29662E-02
rms(prec ) = 0.39837E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2584
3.1106 2.4046 1.8064 1.8064 1.3721 0.9666 0.9666 0.8346 0.8346 0.9306
0.9306 0.4446 0.5453 0.6644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26743.85544493
-Hartree energ DENC = -35852.08854284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.03699031
PAW double counting = 25101.67988153 -24420.86397168
entropy T*S EENTRO = -0.04104532
eigenvalues EBANDS = -1664.69796403
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.74727156 eV
energy without entropy = -332.70622624 energy(sigma->0) = -332.73358979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.6596207E-03 (-0.8657441E-05)
number of electron 256.0000134 magnetization
augmentation part -7.4151047 magnetization
Broyden mixing:
rms(total) = 0.16796E-02 rms(broyden)= 0.16794E-02
rms(prec ) = 0.23614E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3203
3.7106 2.3267 2.3267 2.2801 0.9972 0.9972 0.8900 0.8900 0.9584 0.9584
0.9032 0.9032 0.4446 0.5455 0.6730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26743.85544493
-Hartree energ DENC = -35853.89783355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.04565339
PAW double counting = 25101.69711465 -24420.88034630
entropy T*S EENTRO = -0.04101462
eigenvalues EBANDS = -1662.89888522
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.74793118 eV
energy without entropy = -332.70691656 energy(sigma->0) = -332.73425964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.3962057E-03 (-0.9828542E-05)
number of electron 256.0000134 magnetization
augmentation part -7.4144236 magnetization
Broyden mixing:
rms(total) = 0.15036E-02 rms(broyden)= 0.15031E-02
rms(prec ) = 0.18240E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3405
4.2372 2.6553 2.1755 2.1755 1.1100 1.1100 0.9277 0.9277 0.8567 0.8567
0.9310 0.9310 0.9024 0.4446 0.5455 0.6616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26743.85544493
-Hartree energ DENC = -35855.07189742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.05102372
PAW double counting = 25103.27770795 -24422.46044973
entropy T*S EENTRO = -0.04105159
eigenvalues EBANDS = -1661.73104078
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.74832738 eV
energy without entropy = -332.70727579 energy(sigma->0) = -332.73464352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.2158187E-03 (-0.4635623E-05)
number of electron 256.0000134 magnetization
augmentation part -7.4146319 magnetization
Broyden mixing:
rms(total) = 0.73886E-03 rms(broyden)= 0.73825E-03
rms(prec ) = 0.10293E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4028
5.1963 2.8484 2.3385 1.9718 1.1101 1.1101 1.1963 0.9885 0.9885 0.8907
0.8907 0.9641 0.8489 0.8489 0.4446 0.5455 0.6650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26743.85544493
-Hartree energ DENC = -35855.67280017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.05357376
PAW double counting = 25104.36808003 -24423.55110241
entropy T*S EENTRO = -0.04104739
eigenvalues EBANDS = -1661.13262749
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.74854320 eV
energy without entropy = -332.70749581 energy(sigma->0) = -332.73486074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.1442170E-03 (-0.1245395E-05)
number of electron 256.0000134 magnetization
augmentation part -7.4148345 magnetization
Broyden mixing:
rms(total) = 0.60901E-03 rms(broyden)= 0.60888E-03
rms(prec ) = 0.80633E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4414
5.8834 2.7611 2.5323 1.9728 1.2458 1.2458 1.2404 1.0430 1.0430 0.8754
0.8754 0.8822 0.8822 0.4446 0.5455 0.9127 0.8895 0.6705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26743.85544493
-Hartree energ DENC = -35856.04199875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.05490234
PAW double counting = 25105.50158527 -24424.68472702
entropy T*S EENTRO = -0.04105163
eigenvalues EBANDS = -1660.76477810
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.74868742 eV
energy without entropy = -332.70763579 energy(sigma->0) = -332.73500354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1248904E-03 (-0.7669817E-06)
number of electron 256.0000134 magnetization
augmentation part -7.4148553 magnetization
Broyden mixing:
rms(total) = 0.48627E-03 rms(broyden)= 0.48611E-03
rms(prec ) = 0.62172E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5216
6.6726 3.1115 2.4115 2.2700 1.6667 1.6667 1.1465 1.1465 0.8954 0.8954
0.9228 0.9228 0.4446 0.5455 0.8726 0.8726 0.9371 0.8442 0.6658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26743.85544493
-Hartree energ DENC = -35856.23017007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.05525868
PAW double counting = 25105.40673883 -24424.58970173
entropy T*S EENTRO = -0.04104804
eigenvalues EBANDS = -1660.57727045
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.74881231 eV
energy without entropy = -332.70776427 energy(sigma->0) = -332.73512963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------