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 14:21:17
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 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 0.208 0.528 0.314- 31 1.10 32 1.11 8 1.87 7 1.88
2 0.260 0.398 0.265- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.129 0.457 0.215- 37 1.10 39 1.10 38 1.10 8 1.88
4 0.652 0.638 0.499- 53 1.10 52 1.10 13 1.86 12 1.89
5 0.556 0.580 0.499- 55 1.10 56 1.10 57 1.11 12 1.87
6 0.603 0.775 0.499- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.261 0.491 0.272- 18 1.64 17 1.66 2 1.87 1 1.88
8 0.161 0.537 0.233- 20 1.66 19 1.67 1 1.87 3 1.88
9 0.353 0.541 0.348- 43 1.48 42 1.50 18 1.67 25 1.76
10 0.442 0.476 0.349- 45 1.49 44 1.52 27 1.74 25 1.75
11 0.367 0.423 0.473- 47 1.47 46 1.48 26 1.72 25 1.77
12 0.613 0.573 0.450- 22 1.65 21 1.66 5 1.87 4 1.89
13 0.650 0.724 0.454- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.643 0.421 0.448- 64 1.49 63 1.51 22 1.64 28 1.74
15 0.579 0.320 0.378- 65 1.49 66 1.51 30 1.70 28 1.73
16 0.574 0.366 0.573- 67 1.49 68 1.49 29 1.77 28 1.78
17 0.274 0.525 0.175- 33 0.99 7 1.66
18 0.301 0.511 0.343- 7 1.64 9 1.67
19 0.185 0.563 0.139- 40 0.97 8 1.67
20 0.126 0.598 0.259- 41 0.97 8 1.66
21 0.611 0.582 0.341- 54 0.98 12 1.66
22 0.632 0.498 0.475- 14 1.64 12 1.65
23 0.646 0.714 0.343- 61 0.96 13 1.68
24 0.698 0.765 0.469- 62 0.98 13 1.66
25 0.388 0.477 0.390- 10 1.75 9 1.76 11 1.77
26 0.339 0.461 0.558- 49 1.01 48 1.03 11 1.72
27 0.465 0.556 0.357- 51 1.02 50 1.03 10 1.74
28 0.598 0.369 0.464- 15 1.73 14 1.74 16 1.78
29 0.610 0.386 0.662- 69 0.89 70 0.91 16 1.77
30 0.613 0.258 0.341- 72 1.03 71 1.07 15 1.70
31 0.196 0.499 0.372- 1 1.10
32 0.215 0.579 0.338- 1 1.11
33 0.249 0.545 0.143- 17 0.99
34 0.255 0.375 0.331- 2 1.10
35 0.291 0.379 0.238- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.463 0.165- 3 1.10
38 0.114 0.439 0.278- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.095- 19 0.97
41 0.097 0.586 0.286- 20 0.97
42 0.369 0.560 0.258- 9 1.50
43 0.352 0.599 0.409- 9 1.48
44 0.466 0.423 0.403- 10 1.52
45 0.444 0.459 0.252- 10 1.49
46 0.336 0.374 0.432- 11 1.48
47 0.407 0.389 0.512- 11 1.47
48 0.306 0.478 0.547- 26 1.03
49 0.354 0.491 0.602- 26 1.01
50 0.487 0.571 0.309- 27 1.03
51 0.471 0.578 0.416- 27 1.02
52 0.649 0.639 0.572- 4 1.10
53 0.686 0.618 0.486- 4 1.10
54 0.623 0.625 0.319- 21 0.98
55 0.556 0.569 0.571- 5 1.10
56 0.533 0.543 0.468- 5 1.10
57 0.541 0.630 0.489- 5 1.11
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.780 0.572- 6 1.10
60 0.571 0.750 0.483- 6 1.10
61 0.654 0.751 0.306- 23 0.96
62 0.698 0.801 0.514- 24 0.98
63 0.655 0.416 0.350- 14 1.51
64 0.683 0.400 0.502- 14 1.49
65 0.537 0.287 0.409- 15 1.49
66 0.570 0.363 0.296- 15 1.51
67 0.537 0.415 0.577- 16 1.49
68 0.556 0.296 0.583- 16 1.49
69 0.615 0.429 0.672- 29 0.89
70 0.634 0.358 0.671- 29 0.91
71 0.639 0.268 0.294- 30 1.07
72 0.623 0.219 0.382- 30 1.03
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)
0.207652570 0.528261630 0.314279460
0.259651210 0.398038400 0.264909840
0.129348740 0.457013080 0.215215450
0.652308540 0.637630800 0.498797860
0.555678380 0.579761600 0.499293700
0.602666710 0.774582480 0.498784380
0.261451000 0.491311790 0.272363300
0.160906880 0.536820400 0.233057680
0.353034810 0.540874750 0.348382370
0.442384490 0.476125870 0.348887370
0.367279690 0.422636580 0.473378390
0.612769110 0.573487350 0.450317330
0.650069260 0.724106660 0.453905830
0.643238670 0.420948920 0.447502870
0.578661970 0.319754630 0.377756380
0.573689560 0.365893000 0.573076730
0.274416710 0.525219960 0.174972190
0.300946230 0.510991870 0.343083470
0.185433050 0.562509610 0.138848370
0.125512110 0.597731620 0.259460730
0.611259890 0.581884300 0.340528250
0.632491740 0.498475410 0.474839880
0.645571330 0.713769930 0.343231470
0.697670990 0.765049340 0.469139540
0.387678020 0.477244280 0.389850510
0.338516830 0.461480240 0.557792330
0.464878770 0.555845750 0.356508320
0.597839930 0.368608930 0.464460010
0.610324670 0.385648630 0.661697140
0.612851580 0.257745800 0.340734940
0.195978110 0.499414400 0.372453470
0.215472470 0.579240530 0.338240230
0.248510710 0.544504130 0.143425540
0.254605850 0.375418410 0.330865730
0.291403160 0.379093540 0.238328530
0.232958160 0.380991130 0.220518370
0.102780120 0.463087020 0.165131860
0.113907620 0.439129580 0.277532670
0.152001470 0.417354760 0.191637480
0.167018700 0.585632680 0.095365640
0.097065330 0.585779060 0.285957120
0.369389850 0.560345430 0.257547030
0.351978650 0.599283230 0.409073130
0.466494820 0.423030140 0.402654950
0.444387830 0.459104260 0.252029690
0.336006910 0.374422330 0.432425410
0.406717710 0.389430570 0.511722730
0.306459540 0.477717840 0.547136180
0.354494440 0.491371620 0.602082490
0.487262150 0.571147510 0.308775580
0.470803350 0.577983160 0.416471010
0.648514940 0.639171110 0.571956290
0.686127140 0.618357520 0.486358390
0.623175080 0.624554570 0.319465160
0.555836920 0.569493280 0.571056620
0.533205330 0.543408450 0.467508060
0.541305990 0.630301650 0.488758190
0.601912450 0.824962380 0.469009690
0.604618390 0.780096240 0.571790830
0.570666930 0.750374000 0.483204560
0.653855000 0.750749720 0.305707230
0.698143880 0.800665790 0.514307360
0.655053740 0.416043340 0.350120420
0.682513170 0.400498930 0.501643220
0.536705030 0.287410680 0.409181290
0.570267780 0.362577830 0.296481460
0.536508760 0.415047570 0.577024200
0.556229900 0.296474690 0.582901820
0.615142210 0.429053150 0.672424330
0.633828480 0.357811200 0.670615790
0.638906250 0.268236660 0.294337720
0.623280020 0.219079290 0.381524510
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)
0.20765257 0.52826163 0.31427946
0.25965121 0.39803840 0.26490984
0.12934874 0.45701308 0.21521545
0.65230854 0.63763080 0.49879786
0.55567838 0.57976160 0.49929370
0.60266671 0.77458248 0.49878438
0.26145100 0.49131179 0.27236330
0.16090688 0.53682040 0.23305768
0.35303481 0.54087475 0.34838237
0.44238449 0.47612587 0.34888737
0.36727969 0.42263658 0.47337839
0.61276911 0.57348735 0.45031733
0.65006926 0.72410666 0.45390583
0.64323867 0.42094892 0.44750287
0.57866197 0.31975463 0.37775638
0.57368956 0.36589300 0.57307673
0.27441671 0.52521996 0.17497219
0.30094623 0.51099187 0.34308347
0.18543305 0.56250961 0.13884837
0.12551211 0.59773162 0.25946073
0.61125989 0.58188430 0.34052825
0.63249174 0.49847541 0.47483988
0.64557133 0.71376993 0.34323147
0.69767099 0.76504934 0.46913954
0.38767802 0.47724428 0.38985051
0.33851683 0.46148024 0.55779233
0.46487877 0.55584575 0.35650832
0.59783993 0.36860893 0.46446001
0.61032467 0.38564863 0.66169714
0.61285158 0.25774580 0.34073494
0.19597811 0.49941440 0.37245347
0.21547247 0.57924053 0.33824023
0.24851071 0.54450413 0.14342554
0.25460585 0.37541841 0.33086573
0.29140316 0.37909354 0.23832853
0.23295816 0.38099113 0.22051837
0.10278012 0.46308702 0.16513186
0.11390762 0.43912958 0.27753267
0.15200147 0.41735476 0.19163748
0.16701870 0.58563268 0.09536564
0.09706533 0.58577906 0.28595712
0.36938985 0.56034543 0.25754703
0.35197865 0.59928323 0.40907313
0.46649482 0.42303014 0.40265495
0.44438783 0.45910426 0.25202969
0.33600691 0.37442233 0.43242541
0.40671771 0.38943057 0.51172273
0.30645954 0.47771784 0.54713618
0.35449444 0.49137162 0.60208249
0.48726215 0.57114751 0.30877558
0.47080335 0.57798316 0.41647101
0.64851494 0.63917111 0.57195629
0.68612714 0.61835752 0.48635839
0.62317508 0.62455457 0.31946516
0.55583692 0.56949328 0.57105662
0.53320533 0.54340845 0.46750806
0.54130599 0.63030165 0.48875819
0.60191245 0.82496238 0.46900969
0.60461839 0.78009624 0.57179083
0.57066693 0.75037400 0.48320456
0.65385500 0.75074972 0.30570723
0.69814388 0.80066579 0.51430736
0.65505374 0.41604334 0.35012042
0.68251317 0.40049893 0.50164322
0.53670503 0.28741068 0.40918129
0.57026778 0.36257783 0.29648146
0.53650876 0.41504757 0.57702420
0.55622990 0.29647469 0.58290182
0.61514221 0.42905315 0.67242433
0.63382848 0.35781120 0.67061579
0.63890625 0.26823666 0.29433772
0.62328002 0.21907929 0.38152451
position of ions in cartesian coordinates (Angst):
6.22957710 10.56523260 4.71419190
7.78953630 7.96076800 3.97364760
3.88046220 9.14026160 3.22823175
19.56925620 12.75261600 7.48196790
16.67035140 11.59523200 7.48940550
18.08000130 15.49164960 7.48176570
7.84353000 9.82623580 4.08544950
4.82720640 10.73640800 3.49586520
10.59104430 10.81749500 5.22573555
13.27153470 9.52251740 5.23331055
11.01839070 8.45273160 7.10067585
18.38307330 11.46974700 6.75475995
19.50207780 14.48213320 6.80858745
19.29716010 8.41897840 6.71254305
17.35985910 6.39509260 5.66634570
17.21068680 7.31786000 8.59615095
8.23250130 10.50439920 2.62458285
9.02838690 10.21983740 5.14625205
5.56299150 11.25019220 2.08272555
3.76536330 11.95463240 3.89191095
18.33779670 11.63768600 5.10792375
18.97475220 9.96950820 7.12259820
19.36713990 14.27539860 5.14847205
20.93012970 15.30098680 7.03709310
11.63034060 9.54488560 5.84775765
10.15550490 9.22960480 8.36688495
13.94636310 11.11691500 5.34762480
17.93519790 7.37217860 6.96690015
18.30974010 7.71297260 9.92545710
18.38554740 5.15491600 5.11102410
5.87934330 9.98828800 5.58680205
6.46417410 11.58481060 5.07360345
7.45532130 10.89008260 2.15138310
7.63817550 7.50836820 4.96298595
8.74209480 7.58187080 3.57492795
6.98874480 7.61982260 3.30777555
3.08340360 9.26174040 2.47697790
3.41722860 8.78259160 4.16299005
4.56004410 8.34709520 2.87456220
5.01056100 11.71265360 1.43048460
2.91195990 11.71558120 4.28935680
11.08169550 11.20690860 3.86320545
10.55935950 11.98566460 6.13609695
13.99484460 8.46060280 6.03982425
13.33163490 9.18208520 3.78044535
10.08020730 7.48844660 6.48638115
12.20153130 7.78861140 7.67584095
9.19378620 9.55435680 8.20704270
10.63483320 9.82743240 9.03123735
14.61786450 11.42295020 4.63163370
14.12410050 11.55966320 6.24706515
19.45544820 12.78342220 8.57934435
20.58381420 12.36715040 7.29537585
18.69525240 12.49109140 4.79197740
16.67510760 11.38986560 8.56584930
15.99615990 10.86816900 7.01262090
16.23917970 12.60603300 7.33137285
18.05737350 16.49924760 7.03514535
18.13855170 15.60192480 8.57686245
17.12000790 15.00748000 7.24806840
19.61565000 15.01499440 4.58560845
20.94431640 16.01331580 7.71461040
19.65161220 8.32086680 5.25180630
20.47539510 8.00997860 7.52464830
16.10115090 5.74821360 6.13771935
17.10803340 7.25155660 4.44722190
16.09526280 8.30095140 8.65536300
16.68689700 5.92949380 8.74352730
18.45426630 8.58106300 10.08636495
19.01485440 7.15622400 10.05923685
19.16718750 5.36473320 4.41506580
18.69840060 4.38158580 5.72286765
--------------------------------------------------------------------------------------------------------
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 563016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. 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 2392
Maximum index for augmentation-charges 1420 (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) : 0.1453153E+04 (-0.4420702E+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 = 14199.40143931
-Hartree energ DENC = -19712.21290520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.98790883
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00237223
eigenvalues EBANDS = -1103.87067925
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1453.15334364 eV
energy without entropy = 1453.15571586 energy(sigma->0) = 1453.15413438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1226378E+04 (-0.1151211E+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 = 14199.40143931
-Hartree energ DENC = -19712.21290520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.98790883
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02954364
eigenvalues EBANDS = -2330.28047451
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 226.77546425 eV
energy without entropy = 226.74592061 energy(sigma->0) = 226.76561637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5884608E+03 (-0.5845760E+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 = 14199.40143931
-Hartree energ DENC = -19712.21290520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.98790883
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01711520
eigenvalues EBANDS = -2918.72886571
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.68535539 eV
energy without entropy = -361.70247059 energy(sigma->0) = -361.69106046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7141328E+02 (-0.7116249E+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 = 14199.40143931
-Hartree energ DENC = -19712.21290520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.98790883
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04247585
eigenvalues EBANDS = -2990.16750502
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.09863405 eV
energy without entropy = -433.14110991 energy(sigma->0) = -433.11279267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1605967E+01 (-0.1603184E+01)
number of electron 183.9999924 magnetization
augmentation part 8.3219761 magnetization
Broyden mixing:
rms(total) = 0.42804E+01 rms(broyden)= 0.42780E+01
rms(prec ) = 0.44414E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14199.40143931
-Hartree energ DENC = -19712.21290520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.98790883
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04277655
eigenvalues EBANDS = -2991.77377290
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.70460123 eV
energy without entropy = -434.74737778 energy(sigma->0) = -434.71886008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4653803E+02 (-0.1490981E+02)
number of electron 183.9999940 magnetization
augmentation part 6.4212412 magnetization
Broyden mixing:
rms(total) = 0.20900E+01 rms(broyden)= 0.20892E+01
rms(prec ) = 0.21284E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1494
1.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14199.40143931
-Hartree energ DENC = -20142.45309152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.41761388
PAW double counting = 10116.61909271 -9971.15936937
entropy T*S EENTRO = 0.03915163
eigenvalues EBANDS = -2535.27311452
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.16657229 eV
energy without entropy = -388.20572392 energy(sigma->0) = -388.17962283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3490895E+01 (-0.1362355E+01)
number of electron 183.9999942 magnetization
augmentation part 6.1242560 magnetization
Broyden mixing:
rms(total) = 0.10484E+01 rms(broyden)= 0.10481E+01
rms(prec ) = 0.10735E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2817
1.2817 1.2817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14199.40143931
-Hartree energ DENC = -20285.93407613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.66353814
PAW double counting = 15017.83837186 -14873.12134426
entropy T*S EENTRO = 0.02619958
eigenvalues EBANDS = -2395.79151178
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.67567768 eV
energy without entropy = -384.70187727 energy(sigma->0) = -384.68441088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1455278E+01 (-0.2257053E+00)
number of electron 183.9999941 magnetization
augmentation part 6.2168549 magnetization
Broyden mixing:
rms(total) = 0.44041E+00 rms(broyden)= 0.44034E+00
rms(prec ) = 0.45967E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4713
2.2654 1.0743 1.0743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14199.40143931
-Hartree energ DENC = -20358.91724963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.60864978
PAW double counting = 17195.59767146 -17051.10150116
entropy T*S EENTRO = 0.03154911
eigenvalues EBANDS = -2325.08266387
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22039942 eV
energy without entropy = -383.25194853 energy(sigma->0) = -383.23091579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5627954E+00 (-0.1418675E+00)
number of electron 183.9999940 magnetization
augmentation part 6.1903506 magnetization
Broyden mixing:
rms(total) = 0.12718E+00 rms(broyden)= 0.12704E+00
rms(prec ) = 0.14608E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3188
2.2844 1.1125 0.9392 0.9392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14199.40143931
-Hartree energ DENC = -20442.26821744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.82607389
PAW double counting = 18888.54220786 -18744.35739043
entropy T*S EENTRO = 0.02114090
eigenvalues EBANDS = -2245.06456367
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.65760398 eV
energy without entropy = -382.67874488 energy(sigma->0) = -382.66465095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7531066E-01 (-0.2130546E-01)
number of electron 183.9999940 magnetization
augmentation part 6.1827711 magnetization
Broyden mixing:
rms(total) = 0.96012E-01 rms(broyden)= 0.95861E-01
rms(prec ) = 0.11277E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2116
2.3042 1.1400 0.9715 0.8212 0.8212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14199.40143931
-Hartree energ DENC = -20459.70626407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.28153896
PAW double counting = 18955.21724609 -18811.00159536
entropy T*S EENTRO = 0.03794924
eigenvalues EBANDS = -2228.05431309
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.58229332 eV
energy without entropy = -382.62024256 energy(sigma->0) = -382.59494306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2137709E-01 (-0.2095753E-01)
number of electron 183.9999940 magnetization
augmentation part 6.1778928 magnetization
Broyden mixing:
rms(total) = 0.87137E-01 rms(broyden)= 0.86977E-01
rms(prec ) = 0.10436E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2114
2.2128 1.4869 1.1339 1.1339 0.8697 0.4310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14199.40143931
-Hartree energ DENC = -20469.76114616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50627266
PAW double counting = 18983.43983076 -18839.19742417
entropy T*S EENTRO = 0.03795214
eigenvalues EBANDS = -2218.22954635
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.56091623 eV
energy without entropy = -382.59886837 energy(sigma->0) = -382.57356694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1073984E-01 (-0.3417049E-01)
number of electron 183.9999941 magnetization
augmentation part 6.1806366 magnetization
Broyden mixing:
rms(total) = 0.81078E-01 rms(broyden)= 0.80916E-01
rms(prec ) = 0.93421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1429
2.0190 1.9710 1.0704 1.0704 0.7410 0.7410 0.3872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14199.40143931
-Hartree energ DENC = -20486.78102994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.77149547
PAW double counting = 18971.59018911 -18827.28401159
entropy T*S EENTRO = 0.03106931
eigenvalues EBANDS = -2201.52103365
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.55017639 eV
energy without entropy = -382.58124570 energy(sigma->0) = -382.56053283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2273301E-01 (-0.7415992E-02)
number of electron 183.9999941 magnetization
augmentation part 6.1773998 magnetization
Broyden mixing:
rms(total) = 0.56792E-01 rms(broyden)= 0.56680E-01
rms(prec ) = 0.68614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1311
2.1667 2.1667 1.0826 1.0826 0.7382 0.7382 0.5369 0.5369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14199.40143931
-Hartree energ DENC = -20494.84377722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92112693
PAW double counting = 18968.66765574 -18824.34685939
entropy T*S EENTRO = 0.04015123
eigenvalues EBANDS = -2193.60888557
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.52744338 eV
energy without entropy = -382.56759462 energy(sigma->0) = -382.54082713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------