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 2024.09.29 14:21:15
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 = 200
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 = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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 N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
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 = 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 = 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 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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 C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 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 0.215 0.527 0.327- 31 1.10 32 1.11 8 1.86 7 1.87
2 0.267 0.397 0.277- 36 1.09 34 1.10 35 1.10 7 1.85
3 0.137 0.456 0.228- 37 1.10 38 1.11 39 1.11 8 1.88
4 0.643 0.642 0.486- 52 1.11 53 1.12 13 1.83 12 1.90
5 0.547 0.582 0.485- 56 1.08 55 1.12 57 1.15 12 1.89
6 0.595 0.776 0.487- 58 1.09 60 1.09 59 1.10 13 1.83
7 0.268 0.489 0.284- 18 1.64 17 1.65 2 1.85 1 1.87
8 0.169 0.535 0.246- 20 1.67 19 1.68 1 1.86 3 1.88
9 0.360 0.539 0.362- 43 1.48 42 1.51 18 1.69 25 1.75
10 0.450 0.471 0.364- 45 1.45 44 1.56 25 1.76 27 1.84
11 0.375 0.422 0.488- 47 1.48 46 1.50 26 1.70 25 1.75
12 0.605 0.575 0.437- 22 1.66 21 1.69 5 1.89 4 1.90
13 0.641 0.727 0.440- 24 1.64 23 1.66 6 1.83 4 1.83
14 0.636 0.421 0.436- 64 1.47 63 1.52 22 1.65 28 1.73
15 0.572 0.322 0.367- 65 1.52 66 1.53 28 1.66 30 1.71
16 0.566 0.369 0.560- 67 1.46 68 1.51 29 1.71 28 1.80
17 0.282 0.524 0.188- 33 0.98 7 1.65
18 0.308 0.509 0.356- 7 1.64 9 1.69
19 0.193 0.561 0.151- 40 0.96 8 1.68
20 0.133 0.596 0.272- 41 0.95 8 1.67
21 0.604 0.582 0.325- 54 1.02 12 1.69
22 0.625 0.499 0.461- 14 1.65 12 1.66
23 0.638 0.714 0.332- 61 0.97 13 1.66
24 0.689 0.765 0.457- 62 0.99 13 1.64
25 0.395 0.475 0.405- 11 1.75 9 1.75 10 1.76
26 0.346 0.461 0.570- 49 1.01 48 1.02 11 1.70
27 0.477 0.554 0.366- 50 1.04 51 1.15 10 1.84
28 0.590 0.370 0.450- 15 1.66 14 1.73 16 1.80
29 0.601 0.386 0.646- 69 0.99 70 1.01 16 1.71
30 0.605 0.259 0.327- 72 1.02 71 1.03 15 1.71
31 0.203 0.498 0.385- 1 1.10
32 0.223 0.578 0.351- 1 1.11
33 0.256 0.543 0.156- 17 0.98
34 0.262 0.374 0.343- 2 1.10
35 0.299 0.378 0.251- 2 1.10
36 0.241 0.380 0.233- 2 1.09
37 0.110 0.462 0.177- 3 1.10
38 0.121 0.438 0.290- 3 1.11
39 0.160 0.416 0.204- 3 1.11
40 0.175 0.584 0.108- 19 0.96
41 0.105 0.585 0.298- 20 0.95
42 0.376 0.559 0.270- 9 1.51
43 0.360 0.598 0.421- 9 1.48
44 0.476 0.418 0.419- 10 1.56
45 0.452 0.463 0.268- 10 1.45
46 0.344 0.373 0.444- 11 1.50
47 0.415 0.388 0.523- 11 1.48
48 0.314 0.476 0.559- 26 1.02
49 0.363 0.489 0.614- 26 1.01
50 0.499 0.573 0.319- 27 1.04
51 0.481 0.577 0.435- 27 1.15
52 0.640 0.641 0.560- 4 1.11
53 0.675 0.617 0.471- 4 1.12
54 0.616 0.627 0.306- 21 1.02
55 0.546 0.568 0.558- 5 1.12
56 0.526 0.545 0.454- 5 1.08
57 0.532 0.635 0.475- 5 1.15
58 0.595 0.826 0.457- 6 1.09
59 0.597 0.781 0.559- 6 1.10
60 0.564 0.751 0.471- 6 1.09
61 0.646 0.752 0.294- 23 0.97
62 0.691 0.802 0.501- 24 0.99
63 0.647 0.418 0.337- 14 1.52
64 0.675 0.402 0.489- 14 1.47
65 0.529 0.290 0.397- 15 1.52
66 0.562 0.364 0.284- 15 1.53
67 0.529 0.416 0.565- 16 1.46
68 0.549 0.298 0.571- 16 1.51
69 0.607 0.434 0.661- 29 0.99
70 0.628 0.357 0.659- 29 1.01
71 0.631 0.270 0.283- 30 1.03
72 0.615 0.221 0.369- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 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 .
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 : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.215359700 0.526748290 0.326833820
0.267240360 0.396570650 0.277405650
0.136875020 0.455624250 0.227774370
0.642728210 0.642113600 0.486326520
0.547275460 0.582147850 0.485388840
0.595251330 0.775868950 0.486507590
0.268344690 0.489138590 0.284245280
0.168696190 0.535430840 0.245693980
0.360238430 0.538505450 0.361605940
0.449822310 0.471490720 0.363929230
0.374638770 0.421816610 0.487884620
0.605345910 0.574781590 0.437368630
0.641410170 0.727129380 0.440424460
0.635654820 0.420672050 0.435730910
0.572452090 0.321553950 0.366693480
0.565543470 0.368539200 0.560193760
0.282029510 0.523863830 0.188065190
0.307502480 0.508825390 0.355925160
0.193003770 0.561004030 0.150846830
0.132972080 0.596363620 0.271959540
0.603902970 0.582254380 0.325256670
0.624584720 0.499039330 0.461287090
0.638275410 0.714279020 0.331502770
0.689174430 0.765131350 0.456964480
0.394686450 0.475316000 0.404529680
0.345758660 0.461043150 0.570361130
0.476642560 0.554292790 0.365642660
0.589760400 0.369586770 0.450306850
0.601178920 0.386157170 0.645815360
0.605396500 0.258667690 0.327143360
0.203463670 0.498088470 0.385056170
0.223011690 0.577842410 0.350869460
0.256315090 0.543021440 0.156355580
0.262209960 0.374033780 0.343234220
0.299012080 0.377998230 0.250885850
0.240695950 0.379596310 0.233169620
0.110341230 0.461585280 0.177370150
0.121477110 0.437581860 0.290224450
0.159838350 0.416206480 0.204166350
0.174788660 0.584138610 0.108015230
0.105033520 0.584850710 0.298091380
0.375941400 0.559266580 0.269767910
0.359785010 0.597569870 0.421379980
0.475831180 0.417960660 0.419069120
0.452483390 0.462799220 0.268217960
0.343703700 0.372925030 0.443698690
0.415061450 0.388060860 0.522814350
0.313827640 0.475671730 0.558520900
0.363092110 0.489411330 0.613927380
0.498849610 0.573409390 0.319119140
0.481048660 0.576640340 0.435432030
0.640286670 0.640830710 0.560076710
0.675040040 0.617067080 0.470586410
0.616336340 0.627370470 0.306490000
0.545663240 0.568154700 0.557599940
0.526459210 0.545299440 0.453593320
0.532486160 0.634910560 0.475186960
0.594684700 0.825722280 0.456551310
0.596975900 0.781340720 0.559439370
0.563772940 0.750953580 0.470660370
0.646092360 0.752322330 0.294390780
0.690505740 0.801869350 0.501376180
0.647455250 0.417851320 0.337358140
0.674782140 0.401782390 0.488947360
0.529203320 0.289857210 0.397444280
0.562379260 0.364456890 0.284276970
0.528644150 0.416242500 0.564817780
0.548698230 0.297584220 0.570732700
0.607198450 0.433683610 0.660795490
0.627555710 0.356580290 0.658769610
0.630603770 0.269831280 0.282796580
0.615296970 0.220976950 0.368918200
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.033333333 0.050000000 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129
number of dos NEDOS = 301 number of ions NIONS = 72
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568
dimension x,y,z NGX = 150 NGY = 98 NGZ = 80
dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160
support grid NGXF= 300 NGYF= 196 NGZF= 160
ions per type = 6 10 8 6 42
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 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. 48.92 32.61 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; 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= -0.206E-25a.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 = 12.01 28.09 16.00 14.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 5.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.11 0.73 0.75 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 184.0000 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 = 0.19E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386
Thomas-Fermi vector in A = 1.426660
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 37
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 : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.21535970 0.52674829 0.32683382
0.26724036 0.39657065 0.27740565
0.13687502 0.45562425 0.22777437
0.64272821 0.64211360 0.48632652
0.54727546 0.58214785 0.48538884
0.59525133 0.77586895 0.48650759
0.26834469 0.48913859 0.28424528
0.16869619 0.53543084 0.24569398
0.36023843 0.53850545 0.36160594
0.44982231 0.47149072 0.36392923
0.37463877 0.42181661 0.48788462
0.60534591 0.57478159 0.43736863
0.64141017 0.72712938 0.44042446
0.63565482 0.42067205 0.43573091
0.57245209 0.32155395 0.36669348
0.56554347 0.36853920 0.56019376
0.28202951 0.52386383 0.18806519
0.30750248 0.50882539 0.35592516
0.19300377 0.56100403 0.15084683
0.13297208 0.59636362 0.27195954
0.60390297 0.58225438 0.32525667
0.62458472 0.49903933 0.46128709
0.63827541 0.71427902 0.33150277
0.68917443 0.76513135 0.45696448
0.39468645 0.47531600 0.40452968
0.34575866 0.46104315 0.57036113
0.47664256 0.55429279 0.36564266
0.58976040 0.36958677 0.45030685
0.60117892 0.38615717 0.64581536
0.60539650 0.25866769 0.32714336
0.20346367 0.49808847 0.38505617
0.22301169 0.57784241 0.35086946
0.25631509 0.54302144 0.15635558
0.26220996 0.37403378 0.34323422
0.29901208 0.37799823 0.25088585
0.24069595 0.37959631 0.23316962
0.11034123 0.46158528 0.17737015
0.12147711 0.43758186 0.29022445
0.15983835 0.41620648 0.20416635
0.17478866 0.58413861 0.10801523
0.10503352 0.58485071 0.29809138
0.37594140 0.55926658 0.26976791
0.35978501 0.59756987 0.42137998
0.47583118 0.41796066 0.41906912
0.45248339 0.46279922 0.26821796
0.34370370 0.37292503 0.44369869
0.41506145 0.38806086 0.52281435
0.31382764 0.47567173 0.55852090
0.36309211 0.48941133 0.61392738
0.49884961 0.57340939 0.31911914
0.48104866 0.57664034 0.43543203
0.64028667 0.64083071 0.56007671
0.67504004 0.61706708 0.47058641
0.61633634 0.62737047 0.30649000
0.54566324 0.56815470 0.55759994
0.52645921 0.54529944 0.45359332
0.53248616 0.63491056 0.47518696
0.59468470 0.82572228 0.45655131
0.59697590 0.78134072 0.55943937
0.56377294 0.75095358 0.47066037
0.64609236 0.75232233 0.29439078
0.69050574 0.80186935 0.50137618
0.64745525 0.41785132 0.33735814
0.67478214 0.40178239 0.48894736
0.52920332 0.28985721 0.39744428
0.56237926 0.36445689 0.28427697
0.52864415 0.41624250 0.56481778
0.54869823 0.29758422 0.57073270
0.60719845 0.43368361 0.66079549
0.62755571 0.35658029 0.65876961
0.63060377 0.26983128 0.28279658
0.61529697 0.22097695 0.36891820
position of ions in cartesian coordinates (Angst):
6.46079100 10.53496580 4.90250730
8.01721080 7.93141300 4.16108475
4.10625060 9.11248500 3.41661555
19.28184630 12.84227200 7.29489780
16.41826380 11.64295700 7.28083260
17.85753990 15.51737900 7.29761385
8.05034070 9.78277180 4.26367920
5.06088570 10.70861680 3.68540970
10.80715290 10.77010900 5.42408910
13.49466930 9.42981440 5.45893845
11.23916310 8.43633220 7.31826930
18.16037730 11.49563180 6.56052945
19.24230510 14.54258760 6.60636690
19.06964460 8.41344100 6.53596365
17.17356270 6.43107900 5.50040220
16.96630410 7.37078400 8.40290640
8.46088530 10.47727660 2.82097785
9.22507440 10.17650780 5.33887740
5.79011310 11.22008060 2.26270245
3.98916240 11.92727240 4.07939310
18.11708910 11.64508760 4.87885005
18.73754160 9.98078660 6.91930635
19.14826230 14.28558040 4.97254155
20.67523290 15.30262700 6.85446720
11.84059350 9.50632000 6.06794520
10.37275980 9.22086300 8.55541695
14.29927680 11.08585580 5.48463990
17.69281200 7.39173540 6.75460275
18.03536760 7.72314340 9.68723040
18.16189500 5.17335380 4.90715040
6.10391010 9.96176940 5.77584255
6.69035070 11.55684820 5.26304190
7.68945270 10.86042880 2.34533370
7.86629880 7.48067560 5.14851330
8.97036240 7.55996460 3.76328775
7.22087850 7.59192620 3.49754430
3.31023690 9.23170560 2.66055225
3.64431330 8.75163720 4.35336675
4.79515050 8.32412960 3.06249525
5.24365980 11.68277220 1.62022845
3.15100560 11.69701420 4.47137070
11.27824200 11.18533160 4.04651865
10.79355030 11.95139740 6.32069970
14.27493540 8.35921320 6.28603680
13.57450170 9.25598440 4.02326940
10.31111100 7.45850060 6.65548035
12.45184350 7.76121720 7.84221525
9.41482920 9.51343460 8.37781350
10.89276330 9.78822660 9.20891070
14.96548830 11.46818780 4.78678710
14.43145980 11.53280680 6.53148045
19.20860010 12.81661420 8.40115065
20.25120120 12.34134160 7.05879615
18.49009020 12.54740940 4.59735000
16.36989720 11.36309400 8.36399910
15.79377630 10.90598880 6.80389980
15.97458480 12.69821120 7.12780440
17.84054100 16.51444560 6.84826965
17.90927700 15.62681440 8.39159055
16.91318820 15.01907160 7.05990555
19.38277080 15.04644660 4.41586170
20.71517220 16.03738700 7.52064270
19.42365750 8.35702640 5.06037210
20.24346420 8.03564780 7.33421040
15.87609960 5.79714420 5.96166420
16.87137780 7.28913780 4.26415455
15.85932450 8.32485000 8.47226670
16.46094690 5.95168440 8.56099050
18.21595350 8.67367220 9.91193235
18.82667130 7.13160580 9.88154415
18.91811310 5.39662560 4.24194870
18.45890910 4.41953900 5.53377300
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
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 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 563032. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8000. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2403
Maximum index for augmentation-charges 1427 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1447342E+04 (-0.4418835E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.66662179
-Hartree energ DENC = -20382.22616191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01964565
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00155175
eigenvalues EBANDS = -1098.96606125
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.34244472 eV
energy without entropy = 1447.34399647 energy(sigma->0) = 1447.34296197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1219229E+04 (-0.1145175E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.66662179
-Hartree energ DENC = -20382.22616191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01964565
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04384579
eigenvalues EBANDS = -2318.24087443
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 228.11302908 eV
energy without entropy = 228.06918329 energy(sigma->0) = 228.09841381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5912844E+03 (-0.5876952E+03)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.66662179
-Hartree energ DENC = -20382.22616191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01964565
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01185386
eigenvalues EBANDS = -2909.49324911
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.17133754 eV
energy without entropy = -363.18319139 energy(sigma->0) = -363.17528882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6812661E+02 (-0.6783290E+02)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.66662179
-Hartree energ DENC = -20382.22616191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01964565
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01314085
eigenvalues EBANDS = -2977.62114508
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.29794651 eV
energy without entropy = -431.31108737 energy(sigma->0) = -431.30232680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1482490E+01 (-0.1479673E+01)
number of electron 183.9999989 magnetization
augmentation part 8.2577531 magnetization
Broyden mixing:
rms(total) = 0.42478E+01 rms(broyden)= 0.42453E+01
rms(prec ) = 0.44074E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.66662179
-Hartree energ DENC = -20382.22616191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01964565
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01328917
eigenvalues EBANDS = -2979.10378330
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.78043641 eV
energy without entropy = -432.79372558 energy(sigma->0) = -432.78486614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4545936E+02 (-0.1484414E+02)
number of electron 183.9999991 magnetization
augmentation part 6.3544594 magnetization
Broyden mixing:
rms(total) = 0.20651E+01 rms(broyden)= 0.20643E+01
rms(prec ) = 0.21030E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1472
1.1472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.66662179
-Hartree energ DENC = -20808.78104444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.06540907
PAW double counting = 10104.78086113 -9959.24797326
entropy T*S EENTRO = 0.01159750
eigenvalues EBANDS = -2527.05825282
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.32107543 eV
energy without entropy = -387.33267293 energy(sigma->0) = -387.32494126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3411577E+01 (-0.1227767E+01)
number of electron 183.9999991 magnetization
augmentation part 6.0783001 magnetization
Broyden mixing:
rms(total) = 0.10377E+01 rms(broyden)= 0.10374E+01
rms(prec ) = 0.10626E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2918
1.2918 1.2918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.66662179
-Hartree energ DENC = -20948.40047110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.01481648
PAW double counting = 14935.01280071 -14790.17026802
entropy T*S EENTRO = 0.01163746
eigenvalues EBANDS = -2391.28634095
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.90949803 eV
energy without entropy = -383.92113549 energy(sigma->0) = -383.91337719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1446194E+01 (-0.1859080E+00)
number of electron 183.9999991 magnetization
augmentation part 6.1665727 magnetization
Broyden mixing:
rms(total) = 0.41468E+00 rms(broyden)= 0.41465E+00
rms(prec ) = 0.43345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4931
2.3082 1.0855 1.0855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.66662179
-Hartree energ DENC = -21023.72418081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.03385573
PAW double counting = 17197.62567037 -17053.00361615
entropy T*S EENTRO = 0.01160272
eigenvalues EBANDS = -2318.31496363
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.46330438 eV
energy without entropy = -382.47490710 energy(sigma->0) = -382.46717195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5651163E+00 (-0.5433584E-01)
number of electron 183.9999991 magnetization
augmentation part 6.1365057 magnetization
Broyden mixing:
rms(total) = 0.86860E-01 rms(broyden)= 0.86807E-01
rms(prec ) = 0.10806E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4389
2.2790 1.0575 1.0575 1.3616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.66662179
-Hartree energ DENC = -21109.31481472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.23007533
PAW double counting = 18872.93467742 -18728.60929899
entropy T*S EENTRO = 0.01159595
eigenvalues EBANDS = -2236.05875045
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.89818808 eV
energy without entropy = -381.90978403 energy(sigma->0) = -381.90205339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5663914E-01 (-0.1105446E-01)
number of electron 183.9999991 magnetization
augmentation part 6.1233286 magnetization
Broyden mixing:
rms(total) = 0.64674E-01 rms(broyden)= 0.64655E-01
rms(prec ) = 0.81305E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3941
2.1928 0.8892 1.1221 1.1221 1.6442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.66662179
-Hartree energ DENC = -21133.19148690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.74865731
PAW double counting = 18897.08084879 -18752.69485314
entropy T*S EENTRO = 0.01159595
eigenvalues EBANDS = -2212.70463833
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.84154894 eV
energy without entropy = -381.85314489 energy(sigma->0) = -381.84541426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2901347E-01 (-0.1753289E-02)
number of electron 183.9999991 magnetization
augmentation part 6.1290128 magnetization
Broyden mixing:
rms(total) = 0.34243E-01 rms(broyden)= 0.34238E-01
rms(prec ) = 0.51787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4866
2.3650 2.3650 1.0152 1.0152 1.0796 1.0796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.66662179
-Hartree energ DENC = -21150.27448562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.98127482
PAW double counting = 18883.49101049 -18739.03056422
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -2195.89969423
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.81253547 eV
energy without entropy = -381.82413138 energy(sigma->0) = -381.81640077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2199078E-01 (-0.1810115E-02)
number of electron 183.9999991 magnetization
augmentation part 6.1258490 magnetization
Broyden mixing:
rms(total) = 0.21008E-01 rms(broyden)= 0.21003E-01
rms(prec ) = 0.33659E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5499
3.0506 2.5171 1.1411 1.1411 0.9655 1.0172 1.0172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.66662179
-Hartree energ DENC = -21174.97777202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.41690147
PAW double counting = 18891.51681933 -18747.01153051
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -2171.65488618
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.79054469 eV
energy without entropy = -381.80214052 energy(sigma->0) = -381.79440997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1424046E-02 (-0.1679127E-02)
number of electron 183.9999991 magnetization
augmentation part 6.1219911 magnetization
Broyden mixing:
rms(total) = 0.15105E-01 rms(broyden)= 0.15099E-01
rms(prec ) = 0.22669E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5480
3.3344 2.4789 1.3077 1.3077 1.0478 1.0478 0.9298 0.9298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.66662179
-Hartree energ DENC = -21192.81883826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64269359
PAW double counting = 18868.91580309 -18724.38431849
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2154.06438377
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.78912064 eV
energy without entropy = -381.80071646 energy(sigma->0) = -381.79298591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------