iterations/neb0_image03_iter2_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
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 00:07:30
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 = 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
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 0.353 0.550 0.422- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.366 0.441 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.457 0.535 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.589 0.332 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.525 0.375 0.463- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.512 0.233 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.334 0.517 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.408 0.592 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.229 0.501 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.173 0.418 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.225 0.352 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.584 0.366 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.573 0.243 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.651 0.486 0.460- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.641 0.594 0.598- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.611 0.621 0.408- 68 1.49 67 1.50 29 1.72 28 1.76
17 0.337 0.578 0.608- 33 0.98 7 1.65
18 0.281 0.495 0.525- 9 1.64 7 1.65
19 0.410 0.637 0.513- 40 0.97 8 1.68
20 0.409 0.643 0.330- 41 0.97 8 1.66
21 0.613 0.317 0.495- 54 0.98 12 1.66
22 0.607 0.441 0.432- 14 1.65 12 1.65
23 0.588 0.205 0.386- 61 0.97 13 1.68
24 0.603 0.206 0.212- 62 0.97 13 1.67
25 0.209 0.422 0.587- 9 1.75 10 1.75 11 1.76
26 0.226 0.365 0.410- 48 1.02 49 1.02 11 1.72
27 0.125 0.466 0.672- 50 1.02 51 1.02 10 1.73
28 0.635 0.567 0.487- 14 1.74 15 1.75 16 1.76
29 0.622 0.602 0.298- 69 1.02 70 1.02 16 1.72
30 0.694 0.614 0.634- 71 1.02 72 1.02 15 1.73
31 0.352 0.510 0.372- 1 1.10
32 0.328 0.587 0.400- 1 1.11
33 0.361 0.610 0.595- 17 0.98
34 0.362 0.400 0.520- 2 1.10
35 0.353 0.423 0.633- 2 1.10
36 0.401 0.452 0.577- 2 1.10
37 0.489 0.562 0.411- 3 1.10
38 0.456 0.504 0.351- 3 1.10
39 0.458 0.501 0.469- 3 1.10
40 0.435 0.666 0.523- 19 0.97
41 0.437 0.652 0.301- 20 0.97
42 0.223 0.547 0.634- 9 1.49
43 0.203 0.527 0.478- 9 1.49
44 0.160 0.346 0.687- 10 1.49
45 0.196 0.442 0.761- 10 1.49
46 0.271 0.330 0.548- 11 1.49
47 0.191 0.299 0.544- 11 1.49
48 0.252 0.389 0.382- 26 1.02
49 0.197 0.375 0.376- 26 1.02
50 0.125 0.514 0.696- 27 1.02
51 0.103 0.460 0.622- 27 1.02
52 0.570 0.364 0.264- 4 1.10
53 0.624 0.338 0.290- 4 1.10
54 0.611 0.270 0.477- 21 0.98
55 0.506 0.408 0.419- 5 1.10
56 0.524 0.396 0.531- 5 1.10
57 0.508 0.326 0.466- 5 1.10
58 0.503 0.180 0.264- 6 1.10
59 0.503 0.257 0.205- 6 1.10
60 0.492 0.256 0.321- 6 1.10
61 0.591 0.156 0.384- 23 0.97
62 0.590 0.202 0.153- 24 0.97
63 0.673 0.457 0.541- 14 1.49
64 0.682 0.485 0.384- 14 1.49
65 0.614 0.657 0.605- 15 1.49
66 0.625 0.542 0.660- 15 1.49
67 0.561 0.620 0.416- 16 1.50
68 0.628 0.689 0.427- 16 1.49
69 0.606 0.563 0.269- 29 1.02
70 0.654 0.605 0.275- 29 1.02
71 0.716 0.577 0.652- 30 1.02
72 0.711 0.653 0.607- 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)
0.352947750 0.550268370 0.422156900
0.365545040 0.441300160 0.568607970
0.457259810 0.534785810 0.411696830
0.589014160 0.332390500 0.309708200
0.524981730 0.374658620 0.463321980
0.512160980 0.232699730 0.268159130
0.333909750 0.517264840 0.533213780
0.408188610 0.592386010 0.417972430
0.228660170 0.500890580 0.555886970
0.172973740 0.417815800 0.679162380
0.224614780 0.352159320 0.523383500
0.584237200 0.365957670 0.426689790
0.573063070 0.243303340 0.291797420
0.650615360 0.485842770 0.460367680
0.641373950 0.594474690 0.597748000
0.611233640 0.620579340 0.407972940
0.337150360 0.577538010 0.608479120
0.280990910 0.495277750 0.525277640
0.409786940 0.636806670 0.513068050
0.408509550 0.643274240 0.330185500
0.612864070 0.316886670 0.494715260
0.606885830 0.440996900 0.431714190
0.588344360 0.204672830 0.386070650
0.602780690 0.206307720 0.211910460
0.209010290 0.422170300 0.587319280
0.225833460 0.364525230 0.409767180
0.125467330 0.466150580 0.671982900
0.635119460 0.566924950 0.487433800
0.622225930 0.601535090 0.298377490
0.694389660 0.614285810 0.633901270
0.352499200 0.509835500 0.372123790
0.328015100 0.587440460 0.400158610
0.360937190 0.609670530 0.595422770
0.362224150 0.400302140 0.520109640
0.352870330 0.423243350 0.633111570
0.401257020 0.452277410 0.576901090
0.489040250 0.562434020 0.410921970
0.455833740 0.504195180 0.350724840
0.458224200 0.500624100 0.469127200
0.435044240 0.666111770 0.523355220
0.436851690 0.652083300 0.301414470
0.222871580 0.546535420 0.633900930
0.203135220 0.527434190 0.478189540
0.160082170 0.346119380 0.687296910
0.196009560 0.442153980 0.761064710
0.270540570 0.330469800 0.548293050
0.191480720 0.298740700 0.543658180
0.252266520 0.388526460 0.381827760
0.197358210 0.375190460 0.375760580
0.125269370 0.513736280 0.695764250
0.102793820 0.460215190 0.622218800
0.569598570 0.364158640 0.263765260
0.624341430 0.337536240 0.290118260
0.611312770 0.269746600 0.477232070
0.505866790 0.407634230 0.418766640
0.523767150 0.396139110 0.530840060
0.508194930 0.325750190 0.465705260
0.502824200 0.179596460 0.263502430
0.502930480 0.256882340 0.204782890
0.491738500 0.255628580 0.320886090
0.591001530 0.156326160 0.383823800
0.589571930 0.202296410 0.153189770
0.672621120 0.457029510 0.541009720
0.682347780 0.485415290 0.383721280
0.614095830 0.656731800 0.604548030
0.625241290 0.541559050 0.659775060
0.561499610 0.619664920 0.416138100
0.628164260 0.689354860 0.426661230
0.605969510 0.562788870 0.268862660
0.653907410 0.604845790 0.274568690
0.715757440 0.577132410 0.651956380
0.711336030 0.653438970 0.606838040
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)
0.35294775 0.55026837 0.42215690
0.36554504 0.44130016 0.56860797
0.45725981 0.53478581 0.41169683
0.58901416 0.33239050 0.30970820
0.52498173 0.37465862 0.46332198
0.51216098 0.23269973 0.26815913
0.33390975 0.51726484 0.53321378
0.40818861 0.59238601 0.41797243
0.22866017 0.50089058 0.55588697
0.17297374 0.41781580 0.67916238
0.22461478 0.35215932 0.52338350
0.58423720 0.36595767 0.42668979
0.57306307 0.24330334 0.29179742
0.65061536 0.48584277 0.46036768
0.64137395 0.59447469 0.59774800
0.61123364 0.62057934 0.40797294
0.33715036 0.57753801 0.60847912
0.28099091 0.49527775 0.52527764
0.40978694 0.63680667 0.51306805
0.40850955 0.64327424 0.33018550
0.61286407 0.31688667 0.49471526
0.60688583 0.44099690 0.43171419
0.58834436 0.20467283 0.38607065
0.60278069 0.20630772 0.21191046
0.20901029 0.42217030 0.58731928
0.22583346 0.36452523 0.40976718
0.12546733 0.46615058 0.67198290
0.63511946 0.56692495 0.48743380
0.62222593 0.60153509 0.29837749
0.69438966 0.61428581 0.63390127
0.35249920 0.50983550 0.37212379
0.32801510 0.58744046 0.40015861
0.36093719 0.60967053 0.59542277
0.36222415 0.40030214 0.52010964
0.35287033 0.42324335 0.63311157
0.40125702 0.45227741 0.57690109
0.48904025 0.56243402 0.41092197
0.45583374 0.50419518 0.35072484
0.45822420 0.50062410 0.46912720
0.43504424 0.66611177 0.52335522
0.43685169 0.65208330 0.30141447
0.22287158 0.54653542 0.63390093
0.20313522 0.52743419 0.47818954
0.16008217 0.34611938 0.68729691
0.19600956 0.44215398 0.76106471
0.27054057 0.33046980 0.54829305
0.19148072 0.29874070 0.54365818
0.25226652 0.38852646 0.38182776
0.19735821 0.37519046 0.37576058
0.12526937 0.51373628 0.69576425
0.10279382 0.46021519 0.62221880
0.56959857 0.36415864 0.26376526
0.62434143 0.33753624 0.29011826
0.61131277 0.26974660 0.47723207
0.50586679 0.40763423 0.41876664
0.52376715 0.39613911 0.53084006
0.50819493 0.32575019 0.46570526
0.50282420 0.17959646 0.26350243
0.50293048 0.25688234 0.20478289
0.49173850 0.25562858 0.32088609
0.59100153 0.15632616 0.38382380
0.58957193 0.20229641 0.15318977
0.67262112 0.45702951 0.54100972
0.68234778 0.48541529 0.38372128
0.61409583 0.65673180 0.60454803
0.62524129 0.54155905 0.65977506
0.56149961 0.61966492 0.41613810
0.62816426 0.68935486 0.42666123
0.60596951 0.56278887 0.26886266
0.65390741 0.60484579 0.27456869
0.71575744 0.57713241 0.65195638
0.71133603 0.65343897 0.60683804
position of ions in cartesian coordinates (Angst):
10.58843250 11.00536740 6.33235350
10.96635120 8.82600320 8.52911955
13.71779430 10.69571620 6.17545245
17.67042480 6.64781000 4.64562300
15.74945190 7.49317240 6.94982970
15.36482940 4.65399460 4.02238695
10.01729250 10.34529680 7.99820670
12.24565830 11.84772020 6.26958645
6.85980510 10.01781160 8.33830455
5.18921220 8.35631600 10.18743570
6.73844340 7.04318640 7.85075250
17.52711600 7.31915340 6.40034685
17.19189210 4.86606680 4.37696130
19.51846080 9.71685540 6.90551520
19.24121850 11.88949380 8.96622000
18.33700920 12.41158680 6.11959410
10.11451080 11.55076020 9.12718680
8.42972730 9.90555500 7.87916460
12.29360820 12.73613340 7.69602075
12.25528650 12.86548480 4.95278250
18.38592210 6.33773340 7.42072890
18.20657490 8.81993800 6.47571285
17.65033080 4.09345660 5.79105975
18.08342070 4.12615440 3.17865690
6.27030870 8.44340600 8.80978920
6.77500380 7.29050460 6.14650770
3.76401990 9.32301160 10.07974350
19.05358380 11.33849900 7.31150700
18.66677790 12.03070180 4.47566235
20.83168980 12.28571620 9.50851905
10.57497600 10.19671000 5.58185685
9.84045300 11.74880920 6.00237915
10.82811570 12.19341060 8.93134155
10.86672450 8.00604280 7.80164460
10.58610990 8.46486700 9.49667355
12.03771060 9.04554820 8.65351635
14.67120750 11.24868040 6.16382955
13.67501220 10.08390360 5.26087260
13.74672600 10.01248200 7.03690800
13.05132720 13.32223540 7.85032830
13.10555070 13.04166600 4.52121705
6.68614740 10.93070840 9.50851395
6.09405660 10.54868380 7.17284310
4.80246510 6.92238760 10.30945365
5.88028680 8.84307960 11.41597065
8.11621710 6.60939600 8.22439575
5.74442160 5.97481400 8.15487270
7.56799560 7.77052920 5.72741640
5.92074630 7.50380920 5.63640870
3.75808110 10.27472560 10.43646375
3.08381460 9.20430380 9.33328200
17.08795710 7.28317280 3.95647890
18.73024290 6.75072480 4.35177390
18.33938310 5.39493200 7.15848105
15.17600370 8.15268460 6.28149960
15.71301450 7.92278220 7.96260090
15.24584790 6.51500380 6.98557890
15.08472600 3.59192920 3.95253645
15.08791440 5.13764680 3.07174335
14.75215500 5.11257160 4.81329135
17.73004590 3.12652320 5.75735700
17.68715790 4.04592820 2.29784655
20.17863360 9.14059020 8.11514580
20.47043340 9.70830580 5.75581920
18.42287490 13.13463600 9.06822045
18.75723870 10.83118100 9.89662590
16.84498830 12.39329840 6.24207150
18.84492780 13.78709720 6.39991845
18.17908530 11.25577740 4.03293990
19.61722230 12.09691580 4.11853035
21.47272320 11.54264820 9.77934570
21.34008090 13.06877940 9.10257060
--------------------------------------------------------------------------------------------------------
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 1508470. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. 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 2395
Maximum index for augmentation-charges 4256 (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 : 306
total energy-change (2. order) : 0.1618407E+04 (-0.4227445E+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 = 14648.17398085
-Hartree energ DENC = -20166.69351236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.67707886
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02636496
eigenvalues EBANDS = -932.57453051
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.40660406 eV
energy without entropy = 1618.43296902 energy(sigma->0) = 1618.41539238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320851E+04 (-0.1243541E+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 = 14648.17398085
-Hartree energ DENC = -20166.69351236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.67707886
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05065707
eigenvalues EBANDS = -2253.50284312
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.55531349 eV
energy without entropy = 297.50465642 energy(sigma->0) = 297.53842780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6549267E+03 (-0.6513188E+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 = 14648.17398085
-Hartree energ DENC = -20166.69351236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.67707886
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01828010
eigenvalues EBANDS = -2908.39713739
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.37135775 eV
energy without entropy = -357.38963785 energy(sigma->0) = -357.37745112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7603980E+02 (-0.7572124E+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 = 14648.17398085
-Hartree energ DENC = -20166.69351236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.67707886
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03026700
eigenvalues EBANDS = -2984.44892315
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.41115662 eV
energy without entropy = -433.44142361 energy(sigma->0) = -433.42124562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1737711E+01 (-0.1735511E+01)
number of electron 183.9999960 magnetization
augmentation part 8.2975989 magnetization
Broyden mixing:
rms(total) = 0.42677E+01 rms(broyden)= 0.42652E+01
rms(prec ) = 0.44281E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.17398085
-Hartree energ DENC = -20166.69351236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.67707886
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03047817
eigenvalues EBANDS = -2986.18684522
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.14886752 eV
energy without entropy = -435.17934569 energy(sigma->0) = -435.15902691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4605437E+02 (-0.1514209E+02)
number of electron 183.9999961 magnetization
augmentation part 6.3935448 magnetization
Broyden mixing:
rms(total) = 0.20833E+01 rms(broyden)= 0.20826E+01
rms(prec ) = 0.21212E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1473
1.1473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.17398085
-Hartree energ DENC = -20593.72958111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.04351911
PAW double counting = 10127.26006255 -9981.77909395
entropy T*S EENTRO = 0.03887716
eigenvalues EBANDS = -2533.34396543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.09449523 eV
energy without entropy = -389.13337239 energy(sigma->0) = -389.10745428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3495395E+01 (-0.1233937E+01)
number of electron 183.9999961 magnetization
augmentation part 6.1017100 magnetization
Broyden mixing:
rms(total) = 0.10424E+01 rms(broyden)= 0.10422E+01
rms(prec ) = 0.10674E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2888
1.2888 1.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.17398085
-Hartree energ DENC = -20732.80574434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.21440159
PAW double counting = 15022.68167313 -14877.91298116
entropy T*S EENTRO = 0.03878957
eigenvalues EBANDS = -2398.23092574
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59910050 eV
energy without entropy = -385.63789007 energy(sigma->0) = -385.61203036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1442820E+01 (-0.2294107E+00)
number of electron 183.9999961 magnetization
augmentation part 6.1973051 magnetization
Broyden mixing:
rms(total) = 0.42646E+00 rms(broyden)= 0.42640E+00
rms(prec ) = 0.44538E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4736
2.2705 1.0751 1.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.17398085
-Hartree energ DENC = -20804.40048326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.23800446
PAW double counting = 17260.62575167 -17116.06945831
entropy T*S EENTRO = 0.01996834
eigenvalues EBANDS = -2328.98575005
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15628070 eV
energy without entropy = -384.17624905 energy(sigma->0) = -384.16293682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5774315E+00 (-0.7291747E-01)
number of electron 183.9999961 magnetization
augmentation part 6.1672271 magnetization
Broyden mixing:
rms(total) = 0.10586E+00 rms(broyden)= 0.10570E+00
rms(prec ) = 0.12451E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3319
2.3121 1.0502 0.9827 0.9827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.17398085
-Hartree energ DENC = -20884.54596729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.42288828
PAW double counting = 18925.96618980 -18781.71026099
entropy T*S EENTRO = 0.03725700
eigenvalues EBANDS = -2252.16464242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57884918 eV
energy without entropy = -383.61610618 energy(sigma->0) = -383.59126818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5530425E-01 (-0.1356303E-01)
number of electron 183.9999961 magnetization
augmentation part 6.1558880 magnetization
Broyden mixing:
rms(total) = 0.76336E-01 rms(broyden)= 0.76232E-01
rms(prec ) = 0.92541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2693
2.2554 1.3719 1.0185 1.0185 0.6820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.17398085
-Hartree energ DENC = -20902.55153977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.95947196
PAW double counting = 19011.79352226 -18867.50656126
entropy T*S EENTRO = 0.03843744
eigenvalues EBANDS = -2234.67256200
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52354492 eV
energy without entropy = -383.56198236 energy(sigma->0) = -383.53635740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2099635E-01 (-0.6510496E-02)
number of electron 183.9999961 magnetization
augmentation part 6.1541709 magnetization
Broyden mixing:
rms(total) = 0.56593E-01 rms(broyden)= 0.56502E-01
rms(prec ) = 0.71864E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3193
2.1387 2.1387 1.1202 1.1202 0.8821 0.5161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.17398085
-Hartree energ DENC = -20914.94738808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18765228
PAW double counting = 18994.86563468 -18850.51926668
entropy T*S EENTRO = 0.03961293
eigenvalues EBANDS = -2222.54448016
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50254857 eV
energy without entropy = -383.54216151 energy(sigma->0) = -383.51575288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2071712E-01 (-0.5290254E-02)
number of electron 183.9999961 magnetization
augmentation part 6.1549263 magnetization
Broyden mixing:
rms(total) = 0.42193E-01 rms(broyden)= 0.42056E-01
rms(prec ) = 0.54647E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3428
2.4532 2.4532 1.0559 1.0559 0.9684 0.9684 0.4449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.17398085
-Hartree energ DENC = -20933.77122190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53298198
PAW double counting = 18979.71668405 -18835.30096927
entropy T*S EENTRO = 0.03747730
eigenvalues EBANDS = -2204.11247006
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48183146 eV
energy without entropy = -383.51930875 energy(sigma->0) = -383.49432389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.3293596E-02 (-0.6145281E-02)
number of electron 183.9999961 magnetization
augmentation part 6.1519967 magnetization
Broyden mixing:
rms(total) = 0.36022E-01 rms(broyden)= 0.35828E-01
rms(prec ) = 0.45062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2844
2.6296 2.6296 1.0889 1.0889 1.0211 0.6937 0.6937 0.4300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.17398085
-Hartree energ DENC = -20947.72865877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79636506
PAW double counting = 18971.12532905 -18826.68502747
entropy T*S EENTRO = 0.04072065
eigenvalues EBANDS = -2190.44295284
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47853786 eV
energy without entropy = -383.51925851 energy(sigma->0) = -383.49211141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.2256314E-02 (-0.1116088E-02)
number of electron 183.9999961 magnetization
augmentation part 6.1498622 magnetization
Broyden mixing:
rms(total) = 0.14746E-01 rms(broyden)= 0.14674E-01
rms(prec ) = 0.23706E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3161
3.1614 2.5262 1.1411 1.1411 1.0595 1.0595 0.6582 0.6582 0.4401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.17398085
-Hartree energ DENC = -20955.75418927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92374036
PAW double counting = 18963.73626396 -18819.28058089
entropy T*S EENTRO = 0.03831787
eigenvalues EBANDS = -2182.55552001
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47628154 eV
energy without entropy = -383.51459942 energy(sigma->0) = -383.48905417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.9136967E-02 (-0.5587380E-03)
number of electron 183.9999961 magnetization
augmentation part 6.1489804 magnetization
Broyden mixing:
rms(total) = 0.11146E-01 rms(broyden)= 0.11138E-01
rms(prec ) = 0.17144E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3877
3.6893 2.4905 1.7016 1.2288 1.0208 1.0208 0.9924 0.6461 0.6461 0.4404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.17398085
-Hartree energ DENC = -20965.74061365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03782149
PAW double counting = 18942.87974020 -18798.41148859
entropy T*S EENTRO = 0.03823040
eigenvalues EBANDS = -2172.70479481
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48541851 eV
energy without entropy = -383.52364891 energy(sigma->0) = -383.49816198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1438570E-01 (-0.3360078E-03)
number of electron 183.9999961 magnetization
augmentation part 6.1482687 magnetization
Broyden mixing:
rms(total) = 0.98479E-02 rms(broyden)= 0.98346E-02
rms(prec ) = 0.13124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5201
4.7928 2.4347 2.4347 1.2609 1.0585 1.0585 0.9454 0.9454 0.6750 0.6750
0.4401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.17398085
-Hartree energ DENC = -20974.55960468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10459131
PAW double counting = 18928.27562218 -18783.80307716
entropy T*S EENTRO = 0.03805897
eigenvalues EBANDS = -2163.97108126
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49980421 eV
energy without entropy = -383.53786318 energy(sigma->0) = -383.51249053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1206993E-01 (-0.2602797E-03)
number of electron 183.9999961 magnetization
augmentation part 6.1485806 magnetization
Broyden mixing:
rms(total) = 0.11806E-01 rms(broyden)= 0.11741E-01
rms(prec ) = 0.13730E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5221
5.2473 2.5463 2.5463 1.1110 1.1110 1.1557 1.1557 0.9661 0.6959 0.6959
0.4398 0.5944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.17398085
-Hartree energ DENC = -20980.59613123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13575892
PAW double counting = 18922.71642644 -18778.24191211
entropy T*S EENTRO = 0.03936379
eigenvalues EBANDS = -2157.98106640
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51187414 eV
energy without entropy = -383.55123793 energy(sigma->0) = -383.52499540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6813048E-02 (-0.6167159E-04)
number of electron 183.9999961 magnetization
augmentation part 6.1483889 magnetization
Broyden mixing:
rms(total) = 0.61460E-02 rms(broyden)= 0.60734E-02
rms(prec ) = 0.73458E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5439
5.6230 2.5704 2.5704 1.3893 1.3893 1.0486 1.0486 1.1411 0.9121 0.6907
0.6907 0.4398 0.5560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.17398085
-Hartree energ DENC = -20982.21783848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13388034
PAW double counting = 18926.06857031 -18781.59416926
entropy T*S EENTRO = 0.03818996
eigenvalues EBANDS = -2156.36300651
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51868719 eV
energy without entropy = -383.55687715 energy(sigma->0) = -383.53141718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7408427E-02 (-0.4853230E-04)
number of electron 183.9999961 magnetization
augmentation part 6.1484420 magnetization
Broyden mixing:
rms(total) = 0.27135E-02 rms(broyden)= 0.26953E-02
rms(prec ) = 0.35819E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6365
6.5628 3.1021 2.3370 2.0383 1.2495 1.2495 1.0635 1.0635 0.9455 0.9455
0.6842 0.6842 0.4398 0.5451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.17398085
-Hartree energ DENC = -20983.37090090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12746647
PAW double counting = 18931.42864386 -18786.95322113
entropy T*S EENTRO = 0.03859303
eigenvalues EBANDS = -2155.21236340
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52609562 eV
energy without entropy = -383.56468865 energy(sigma->0) = -383.53895996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5341765E-02 (-0.2942571E-04)
number of electron 183.9999961 magnetization
augmentation part 6.1483298 magnetization
Broyden mixing:
rms(total) = 0.36353E-02 rms(broyden)= 0.36234E-02
rms(prec ) = 0.41940E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7236
7.3107 3.6585 2.3992 2.3992 1.1543 1.1543 1.1633 1.1633 1.0795 1.0795
0.9508 0.6842 0.6842 0.4398 0.5333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.17398085
-Hartree energ DENC = -20984.21928594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11972835
PAW double counting = 18934.55876142 -18790.08232620
entropy T*S EENTRO = 0.03830370
eigenvalues EBANDS = -2154.36230518
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53143738 eV
energy without entropy = -383.56974108 energy(sigma->0) = -383.54420528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3310967E-02 (-0.2196003E-04)
number of electron 183.9999961 magnetization
augmentation part 6.1482388 magnetization
Broyden mixing:
rms(total) = 0.10880E-02 rms(broyden)= 0.10621E-02
rms(prec ) = 0.13638E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7270
7.5978 3.9203 2.4203 2.4203 1.3358 1.3358 1.1303 1.1303 1.0350 1.0350
0.9637 0.9637 0.6855 0.6855 0.4398 0.5323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.17398085
-Hartree energ DENC = -20984.54195511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11499127
PAW double counting = 18936.13523744 -18791.65874913
entropy T*S EENTRO = 0.03855980
eigenvalues EBANDS = -2154.03851907
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53474835 eV
energy without entropy = -383.57330815 energy(sigma->0) = -383.54760162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1224992E-02 (-0.5797705E-05)
number of electron 183.9999961 magnetization
augmentation part 6.1481385 magnetization
Broyden mixing:
rms(total) = 0.11020E-02 rms(broyden)= 0.11004E-02
rms(prec ) = 0.12937E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7808
7.9444 4.4704 2.4838 2.4838 1.7488 1.4259 1.1782 1.1782 1.0560 1.0560
1.0906 0.9083 0.9083 0.6845 0.6845 0.4398 0.5324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.17398085
-Hartree energ DENC = -20984.61565597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11331163
PAW double counting = 18935.70342573 -18791.22699914
entropy T*S EENTRO = 0.03856762
eigenvalues EBANDS = -2153.96430966
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53597334 eV
energy without entropy = -383.57454096 energy(sigma->0) = -383.54882921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.8640916E-03 (-0.3865746E-05)
number of electron 183.9999961 magnetization
augmentation part 6.1481688 magnetization
Broyden mixing:
rms(total) = 0.36889E-03 rms(broyden)= 0.36569E-03
rms(prec ) = 0.48350E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8120
8.3383 4.9108 2.6356 2.6356 1.9317 1.2072 1.2072 1.2561 1.2561 1.0448
1.0448 0.9417 0.9417 0.9220 0.6848 0.6848 0.4398 0.5325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.17398085
-Hartree energ DENC = -20984.64119425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11163549
PAW double counting = 18935.32786583 -18790.85139346
entropy T*S EENTRO = 0.03851501
eigenvalues EBANDS = -2153.93795249
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53683743 eV
energy without entropy = -383.57535244 energy(sigma->0) = -383.54967577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3202994E-03 (-0.1073244E-05)
number of electron 183.9999961 magnetization
augmentation part 6.1481713 magnetization
Broyden mixing:
rms(total) = 0.26810E-03 rms(broyden)= 0.26704E-03
rms(prec ) = 0.34509E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8392
8.4915 5.2033 2.8993 2.6067 2.0171 1.2888 1.2888 1.3313 1.3313 1.0666
1.0666 1.1454 0.6848 0.6848 0.9978 0.9978 0.8697 0.4398 0.5325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.17398085
-Hartree energ DENC = -20984.66672514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11167749
PAW double counting = 18934.93784577 -18790.46135674
entropy T*S EENTRO = 0.03849994
eigenvalues EBANDS = -2153.91278550
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53715773 eV
energy without entropy = -383.57565767 energy(sigma->0) = -383.54999105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1896878E-03 (-0.7163999E-06)
number of electron 183.9999961 magnetization
augmentation part 6.1481644 magnetization
Broyden mixing:
rms(total) = 0.20201E-03 rms(broyden)= 0.20179E-03
rms(prec ) = 0.25368E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8529
8.6920 5.4856 3.2314 2.4883 2.2317 1.6803 1.2468 1.2468 1.2073 1.2073
1.0825 1.0825 0.6848 0.6848 1.0060 1.0060 0.9110 0.9110 0.4398 0.5325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.17398085
-Hartree energ DENC = -20984.67226414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11162351
PAW double counting = 18934.54817386 -18790.07176803
entropy T*S EENTRO = 0.03849635
eigenvalues EBANDS = -2153.90729541
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53734742 eV
energy without entropy = -383.57584377 energy(sigma->0) = -383.55017954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.7712043E-04 (-0.2907270E-06)
number of electron 183.9999961 magnetization
augmentation part 6.1481604 magnetization
Broyden mixing:
rms(total) = 0.15201E-03 rms(broyden)= 0.15121E-03
rms(prec ) = 0.18085E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8648
8.7296 5.6847 3.4362 2.4981 2.2664 1.8508 1.3132 1.3132 1.2457 1.2457
1.1732 1.1732 1.0710 1.0710 0.6848 0.6848 0.9198 0.9198 0.9086 0.4398
0.5325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.17398085
-Hartree energ DENC = -20984.67806707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11168848
PAW double counting = 18934.51513775 -18790.03875362
entropy T*S EENTRO = 0.03851223
eigenvalues EBANDS = -2153.90162876
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53742454 eV
energy without entropy = -383.57593677 energy(sigma->0) = -383.55026195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4351358E-04 (-0.1903726E-06)
number of electron 183.9999961 magnetization
augmentation part 6.1481620 magnetization
Broyden mixing:
rms(total) = 0.77622E-04 rms(broyden)= 0.77548E-04
rms(prec ) = 0.97934E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8905
8.8462 6.0006 3.7851 2.5406 2.5406 1.6639 1.6639 1.2901 1.2901 1.2677
1.2677 1.2039 1.0726 1.0726 0.6848 0.6848 0.9640 0.9640 0.9080 0.9080
0.4398 0.5325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.17398085
-Hartree energ DENC = -20984.67552062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11154566
PAW double counting = 18934.53899755 -18790.06257529
entropy T*S EENTRO = 0.03850638
eigenvalues EBANDS = -2153.90410818
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53746805 eV
energy without entropy = -383.57597443 energy(sigma->0) = -383.55030351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2388165E-04 (-0.1249497E-06)
number of electron 183.9999961 magnetization
augmentation part 6.1481668 magnetization
Broyden mixing:
rms(total) = 0.11051E-03 rms(broyden)= 0.11047E-03
rms(prec ) = 0.11927E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8962
8.8755 6.2579 4.0951 2.6438 2.6438 1.8957 1.2658 1.2658 1.2973 1.2973
1.2764 1.2764 1.0629 1.0629 1.1554 1.1554 0.6848 0.6848 0.9125 0.9125
0.9198 0.4398 0.5325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.17398085
-Hartree energ DENC = -20984.67602750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11153775
PAW double counting = 18934.58864880 -18790.11223265
entropy T*S EENTRO = 0.03850533
eigenvalues EBANDS = -2153.90361011
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53749194 eV
energy without entropy = -383.57599727 energy(sigma->0) = -383.55032705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.9030868E-05 (-0.4836957E-07)
number of electron 183.9999961 magnetization
augmentation part 6.1481668 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.17398085
-Hartree energ DENC = -20984.67533811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11154961
PAW double counting = 18934.61159159 -18790.13519940
entropy T*S EENTRO = 0.03850798
eigenvalues EBANDS = -2153.90429908
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53750097 eV
energy without entropy = -383.57600894 energy(sigma->0) = -383.55033696
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201
(the norm of the test charge is 1.0000)
1 -57.6026 2 -57.5231 3 -57.9218 4 -57.7136 5 -57.6334
6 -58.0422 7 -93.1680 8 -93.4751 9 -93.2695 10 -92.9825
11 -92.9366 12 -93.2547 13 -93.6100 14 -93.3022 15 -93.0325
16 -93.1904 17 -79.4748 18 -79.9021 19 -80.4082 20 -80.1628
21 -79.5691 22 -79.9392 23 -80.5242 24 -80.3004 25 -72.1425
26 -72.3267 27 -72.4691 28 -72.1650 29 -72.6954 30 -72.3651
31 -41.7071 32 -41.6248 33 -43.5308 34 -41.3347 35 -41.2813
36 -41.3667 37 -41.7168 38 -41.7504 39 -41.6891 40 -44.7580
41 -44.5894 42 -40.0285 43 -39.9287 44 -39.9902 45 -39.9822
46 -39.8945 47 -39.9708 48 -43.0404 49 -43.0554 50 -43.1671
51 -43.1835 52 -41.8410 53 -41.7432 54 -43.6434 55 -41.4642
56 -41.4093 57 -41.4770 58 -41.8256 59 -41.8763 60 -41.8089
61 -44.8343 62 -44.7348 63 -40.0643 64 -40.0322 65 -40.1013
66 -40.0780 67 -40.1378 68 -40.1661 69 -43.3928 70 -43.3693
71 -43.0850 72 -43.0991
E-fermi : -5.3178 XC(G=0): -1.0414 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0838 2.00000
2 -24.9199 2.00000
3 -24.5187 2.00000
4 -24.4154 2.00000
5 -24.2733 2.00000
6 -24.1996 2.00000
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17 -16.8450 2.00000
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21 -13.7582 2.00000
22 -13.7253 2.00000
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24 -13.3295 2.00000
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87 -6.0558 2.00000
88 -6.0256 2.00001
89 -5.8672 2.00072
90 -5.5450 2.06820
91 -5.5011 2.02835
92 -5.4531 1.90272
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94 -0.7364 -0.00000
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97 -0.2880 -0.00000
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106 0.3455 0.00000
107 0.4037 0.00000
108 0.4309 0.00000
109 0.4676 0.00000
110 0.4776 0.00000
111 0.5293 0.00000
112 0.5793 0.00000
113 0.6083 0.00000
114 0.6567 0.00000
115 0.7099 0.00000
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118 0.7708 0.00000
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120 0.8338 0.00000
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122 0.8796 0.00000
123 0.9144 0.00000
124 0.9241 0.00000
125 0.9936 0.00000
126 1.0093 0.00000
127 1.0591 0.00000
128 1.0695 0.00000
129 1.0933 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.181 13.538 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.538 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.440
-0.000 -0.001 8.447 0.005 -0.005 -18.664 -0.009 0.010
0.010 0.014 0.005 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.266 -3.080 0.017 -0.192 -0.115 0.002 -0.030 -0.018
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0.017 -0.012 1.593 -0.005 0.003 0.136 0.005 -0.006
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-0.115 0.084 0.003 -0.007 1.592 -0.006 0.002 0.128
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-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3041.77463 5492.02572 6114.36120 997.48438 1052.00901 -877.45002
Hartree 5123.95999 7515.29449 8345.41497 768.29653 888.79139 -835.53347
E(xc) -724.02124 -723.55849 -724.05548 0.71160 0.39904 0.01249
Local -10146.66298-14969.46146-16464.38087 -1723.26105 -1927.85805 1725.49467
n-local -63.60128 -63.57954 -66.31843 0.24622 0.57685 1.04241
augment 10.07989 9.30495 11.92287 -2.13369 -0.59445 -0.49642
Kinetic 2734.19557 2716.14239 2758.85607 -41.31796 -13.06084 -13.03783
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.5126842 -11.0692088 -11.4369399 0.0260390 0.2629345 0.0318249
in kB -2.0494846 -1.9705373 -2.0360007 0.0046354 0.0468075 0.0056655
external PRESSURE = -2.0186742 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.58843 11.00537 6.33235 0.010594 0.003386 -0.005476
10.96635 8.82600 8.52912 0.006489 -0.001499 0.004500
13.71779 10.69572 6.17545 -0.004423 0.013571 0.004788
17.67042 6.64781 4.64562 0.004377 0.006958 0.005099
15.74945 7.49317 6.94983 0.006619 -0.008150 -0.008376
15.36483 4.65399 4.02239 0.004238 0.003635 0.001557
10.01729 10.34530 7.99821 -0.031776 -0.014954 0.007080
12.24566 11.84772 6.26959 -0.012941 0.016608 0.003044
6.85981 10.01781 8.33830 -0.012738 -0.018315 0.012147
5.18921 8.35632 10.18744 -0.001218 0.017722 -0.020653
6.73844 7.04319 7.85075 -0.011803 0.013462 -0.012034
17.52712 7.31915 6.40035 -0.014607 -0.038250 0.010240
17.19189 4.86607 4.37696 -0.000725 -0.007104 -0.015278
19.51846 9.71686 6.90552 0.016506 -0.026780 0.033647
19.24122 11.88949 8.96622 0.190987 0.070079 0.092200
18.33701 12.41159 6.11959 -0.048816 0.001988 0.244983
10.11451 11.55076 9.12719 0.007524 0.003164 0.000417
8.42973 9.90555 7.87916 0.028301 0.014173 -0.005462
12.29361 12.73613 7.69602 0.009863 -0.008675 -0.002994
12.25529 12.86548 4.95278 -0.000680 0.012516 -0.000539
18.38592 6.33773 7.42073 0.008017 0.002074 -0.000891
18.20657 8.81994 6.47571 0.006677 0.027070 -0.007748
17.65033 4.09346 5.79106 -0.015729 0.002672 -0.001379
18.08342 4.12615 3.17866 -0.010683 -0.001125 0.004772
6.27031 8.44341 8.80979 0.006056 -0.000805 0.000891
6.77500 7.29050 6.14651 0.001107 0.009320 0.001195
3.76402 9.32301 10.07974 -0.001087 0.008236 0.008109
19.05358 11.33850 7.31151 -0.060260 -0.004812 -0.157329
18.66678 12.03070 4.47566 0.041718 -0.042423 -0.054275
20.83169 12.28572 9.50852 -0.079067 -0.019333 0.003231
10.57498 10.19671 5.58186 0.000479 -0.001221 0.001084
9.84045 11.74881 6.00238 0.000723 -0.006547 0.001632
10.82812 12.19341 8.93134 -0.001149 0.001280 0.001069
10.86672 8.00604 7.80164 -0.001605 -0.001483 0.001375
10.58611 8.46487 9.49667 0.000617 -0.001363 0.000475
12.03771 9.04555 8.65352 0.000580 -0.002293 0.000245
14.67121 11.24868 6.16383 -0.001092 0.002217 0.003790
13.67501 10.08390 5.26087 -0.004176 0.002241 -0.000153
13.74673 10.01248 7.03691 -0.007013 0.010651 -0.003075
13.05133 13.32224 7.85033 -0.005006 0.002041 0.000494
13.10555 13.04167 4.52122 -0.000051 0.002214 -0.000975
6.68615 10.93071 9.50851 0.004262 0.002622 -0.002306
6.09406 10.54868 7.17284 0.003450 0.004445 -0.004669
4.80247 6.92239 10.30945 0.003073 -0.003845 0.003455
5.88029 8.84308 11.41597 0.002400 0.002747 0.003072
8.11622 6.60940 8.22440 0.000301 -0.002307 -0.003095
5.74442 5.97481 8.15487 0.000296 -0.001027 0.002155
7.56800 7.77053 5.72742 -0.001079 0.000095 0.000780
5.92075 7.50381 5.63641 0.000371 0.001816 0.003161
3.75808 10.27473 10.43646 0.003795 0.002817 -0.000505
3.08381 9.20430 9.33328 0.002440 -0.002544 0.000604
17.08796 7.28317 3.95648 -0.000874 -0.000290 -0.003175
18.73024 6.75072 4.35177 -0.000084 -0.001268 -0.000191
18.33938 5.39493 7.15848 0.000540 0.002995 -0.001611
15.17600 8.15268 6.28150 0.014290 -0.016404 0.004706
15.71301 7.92278 7.96260 -0.001483 -0.001770 -0.000856
15.24585 6.51500 6.98558 0.002557 -0.002856 -0.001892
15.08473 3.59193 3.95254 0.003909 -0.003487 0.002792
15.08791 5.13765 3.07174 -0.002020 -0.005230 0.004529
14.75215 5.11257 4.81329 0.002445 -0.006443 0.002452
17.73005 3.12652 5.75736 0.007688 0.000911 -0.001366
17.68716 4.04593 2.29785 0.000151 0.000387 -0.003733
20.17863 9.14059 8.11515 -0.001412 0.003723 -0.008724
20.47043 9.70831 5.75582 -0.006706 0.005543 -0.005560
18.42287 13.13464 9.06822 -0.020552 -0.005376 -0.014740
18.75724 10.83118 9.89663 -0.016568 -0.010868 -0.022809
16.84499 12.39330 6.24207 0.008462 0.007185 -0.019759
18.84493 13.78710 6.39992 0.004163 -0.001471 -0.033059
18.17909 11.25578 4.03294 -0.025258 -0.011834 -0.027978
19.61722 12.09692 4.11853 0.019780 0.002346 -0.020212
21.47272 11.54265 9.77935 -0.018729 0.021526 -0.013853
21.34008 13.06878 9.10257 -0.014439 -0.024283 0.010957
-----------------------------------------------------------------------------------
total drift: -0.002670 0.027130 0.002684
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5375009665 eV
energy without entropy= -383.5760089442 energy(sigma->0) = -383.55033696
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.505 0.017 2.193
4 0.672 1.491 0.013 2.176
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.192
7 0.667 0.959 0.334 1.960
8 0.672 0.959 0.317 1.948
9 0.674 0.965 0.272 1.912
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.667 0.959 0.335 1.961
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.913
15 0.678 0.981 0.237 1.896
16 0.679 0.979 0.238 1.896
17 1.245 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.201
20 1.246 2.943 0.011 4.199
21 1.245 2.947 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.199
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.964 2.236 0.014 3.214
30 0.963 2.235 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.04 91.90
total amount of memory used by VASP MPI-rank0 1508470. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 290.650
User time (sec): 286.571
System time (sec): 4.079
Elapsed time (sec): 290.837
Maximum memory used (kb): 2867552.
Average memory used (kb): N/A
Minor page faults: 234720
Major page faults: 0
Voluntary context switches: 4706