iterations/neb0_image04_iter18_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 01:32:57
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 0.355 0.545 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.367 0.436 0.569- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.459 0.530 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.587 0.337 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.523 0.379 0.463- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.510 0.238 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.336 0.512 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.410 0.588 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.230 0.496 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.175 0.413 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.226 0.347 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.582 0.371 0.426- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.571 0.248 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.491 0.460- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.640 0.599 0.598- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.609 0.625 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.339 0.573 0.609- 33 0.98 7 1.65
18 0.283 0.490 0.526- 9 1.64 7 1.65
19 0.412 0.632 0.513- 40 0.97 8 1.68
20 0.410 0.639 0.330- 41 0.97 8 1.66
21 0.611 0.322 0.494- 54 0.98 12 1.66
22 0.605 0.446 0.431- 14 1.65 12 1.65
23 0.586 0.210 0.386- 61 0.97 13 1.68
24 0.601 0.211 0.212- 62 0.97 13 1.67
25 0.211 0.417 0.588- 9 1.75 10 1.75 11 1.76
26 0.228 0.360 0.410- 49 1.02 48 1.02 11 1.72
27 0.127 0.461 0.672- 50 1.02 51 1.02 10 1.73
28 0.633 0.572 0.487- 14 1.74 16 1.75 15 1.76
29 0.620 0.606 0.299- 69 1.02 70 1.02 16 1.72
30 0.693 0.619 0.634- 72 1.02 71 1.02 15 1.73
31 0.354 0.505 0.372- 1 1.10
32 0.330 0.583 0.400- 1 1.10
33 0.363 0.605 0.596- 17 0.98
34 0.364 0.395 0.520- 2 1.10
35 0.355 0.418 0.633- 2 1.10
36 0.403 0.447 0.577- 2 1.10
37 0.491 0.558 0.411- 3 1.10
38 0.458 0.500 0.351- 3 1.10
39 0.460 0.496 0.469- 3 1.10
40 0.437 0.661 0.524- 19 0.97
41 0.439 0.647 0.302- 20 0.97
42 0.225 0.542 0.634- 9 1.49
43 0.205 0.523 0.478- 9 1.49
44 0.162 0.341 0.688- 10 1.49
45 0.198 0.437 0.761- 10 1.49
46 0.272 0.326 0.549- 11 1.49
47 0.193 0.294 0.544- 11 1.49
48 0.254 0.384 0.382- 26 1.02
49 0.199 0.370 0.376- 26 1.02
50 0.127 0.509 0.696- 27 1.02
51 0.105 0.455 0.623- 27 1.02
52 0.568 0.369 0.263- 4 1.10
53 0.623 0.342 0.290- 4 1.10
54 0.609 0.275 0.477- 21 0.98
55 0.504 0.412 0.418- 5 1.10
56 0.522 0.401 0.531- 5 1.10
57 0.506 0.330 0.466- 5 1.10
58 0.501 0.184 0.263- 6 1.10
59 0.501 0.262 0.205- 6 1.10
60 0.490 0.260 0.321- 6 1.10
61 0.589 0.161 0.384- 23 0.97
62 0.588 0.207 0.153- 24 0.97
63 0.671 0.462 0.541- 14 1.49
64 0.680 0.490 0.383- 14 1.49
65 0.612 0.661 0.604- 15 1.49
66 0.623 0.546 0.659- 15 1.49
67 0.560 0.625 0.416- 16 1.50
68 0.626 0.694 0.426- 16 1.49
69 0.604 0.568 0.268- 29 1.02
70 0.652 0.610 0.274- 29 1.02
71 0.714 0.582 0.652- 30 1.02
72 0.709 0.658 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)
0.354800420 0.545416620 0.422455820
0.367407660 0.436433520 0.568896300
0.458971220 0.530277880 0.411875160
0.587190290 0.337298240 0.309422300
0.523287450 0.379125310 0.463123470
0.510324290 0.237579360 0.267945850
0.335742060 0.512355230 0.533483650
0.409935520 0.587760810 0.418196000
0.230495690 0.495953480 0.556129770
0.174840590 0.412981550 0.679461780
0.226449110 0.347252710 0.523598950
0.582487010 0.370663870 0.426462460
0.571208570 0.248223600 0.291549140
0.648744880 0.490628990 0.460125560
0.639640870 0.599419790 0.597550690
0.609327940 0.625381520 0.408055560
0.339034300 0.572595830 0.608745220
0.282840220 0.490309230 0.525512660
0.411634040 0.631966370 0.513424170
0.410290940 0.638681730 0.330440840
0.611160000 0.321675080 0.494466830
0.605010020 0.445833200 0.431395930
0.586489670 0.209521250 0.385783190
0.600902970 0.211297730 0.211583840
0.210860220 0.417270450 0.587578320
0.227676430 0.359547060 0.409964640
0.127307040 0.461272300 0.672324940
0.633209180 0.571718760 0.487128480
0.620411000 0.606048170 0.298601080
0.692593480 0.619333840 0.634019900
0.354373080 0.504989500 0.372408210
0.329850570 0.582535350 0.400429520
0.362801510 0.604814970 0.595664870
0.364071600 0.395427820 0.520417450
0.354735760 0.418371240 0.633396710
0.403113600 0.447417870 0.577161790
0.490819290 0.557722720 0.411250520
0.457542470 0.499543890 0.351027690
0.459834240 0.496233420 0.469358170
0.436883260 0.661324010 0.523596990
0.438711140 0.647276270 0.301720770
0.224750070 0.541668340 0.634098340
0.205014950 0.522594730 0.478410230
0.161979880 0.341281210 0.687627670
0.197895340 0.437363850 0.761341070
0.272381760 0.325606960 0.548511160
0.193309400 0.293859860 0.543953330
0.254105980 0.383657460 0.382114070
0.199207370 0.370355840 0.376046080
0.127147980 0.508901290 0.696006040
0.104664080 0.455350090 0.622515810
0.567752070 0.369043570 0.263480240
0.622510140 0.342414980 0.289825880
0.609494020 0.274591220 0.476958730
0.504302700 0.411974920 0.418370830
0.521949630 0.400889300 0.530524510
0.506401530 0.330298220 0.465509540
0.501020830 0.184454400 0.263299580
0.501047650 0.261706840 0.204572450
0.489896230 0.260428420 0.320707500
0.589225730 0.161198180 0.383505540
0.587712030 0.207195080 0.152893210
0.670769510 0.461927510 0.540726960
0.680451840 0.490295190 0.383405530
0.612206790 0.661489850 0.604064560
0.623364790 0.546438830 0.659104670
0.559544660 0.624663960 0.415736180
0.626313650 0.694261790 0.426105230
0.604027260 0.567711210 0.268402080
0.652057150 0.609687950 0.274203400
0.713851740 0.582050010 0.651652120
0.709465630 0.658284770 0.606678570
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)
0.35480042 0.54541662 0.42245582
0.36740766 0.43643352 0.56889630
0.45897122 0.53027788 0.41187516
0.58719029 0.33729824 0.30942230
0.52328745 0.37912531 0.46312347
0.51032429 0.23757936 0.26794585
0.33574206 0.51235523 0.53348365
0.40993552 0.58776081 0.41819600
0.23049569 0.49595348 0.55612977
0.17484059 0.41298155 0.67946178
0.22644911 0.34725271 0.52359895
0.58248701 0.37066387 0.42646246
0.57120857 0.24822360 0.29154914
0.64874488 0.49062899 0.46012556
0.63964087 0.59941979 0.59755069
0.60932794 0.62538152 0.40805556
0.33903430 0.57259583 0.60874522
0.28284022 0.49030923 0.52551266
0.41163404 0.63196637 0.51342417
0.41029094 0.63868173 0.33044084
0.61116000 0.32167508 0.49446683
0.60501002 0.44583320 0.43139593
0.58648967 0.20952125 0.38578319
0.60090297 0.21129773 0.21158384
0.21086022 0.41727045 0.58757832
0.22767643 0.35954706 0.40996464
0.12730704 0.46127230 0.67232494
0.63320918 0.57171876 0.48712848
0.62041100 0.60604817 0.29860108
0.69259348 0.61933384 0.63401990
0.35437308 0.50498950 0.37240821
0.32985057 0.58253535 0.40042952
0.36280151 0.60481497 0.59566487
0.36407160 0.39542782 0.52041745
0.35473576 0.41837124 0.63339671
0.40311360 0.44741787 0.57716179
0.49081929 0.55772272 0.41125052
0.45754247 0.49954389 0.35102769
0.45983424 0.49623342 0.46935817
0.43688326 0.66132401 0.52359699
0.43871114 0.64727627 0.30172077
0.22475007 0.54166834 0.63409834
0.20501495 0.52259473 0.47841023
0.16197988 0.34128121 0.68762767
0.19789534 0.43736385 0.76134107
0.27238176 0.32560696 0.54851116
0.19330940 0.29385986 0.54395333
0.25410598 0.38365746 0.38211407
0.19920737 0.37035584 0.37604608
0.12714798 0.50890129 0.69600604
0.10466408 0.45535009 0.62251581
0.56775207 0.36904357 0.26348024
0.62251014 0.34241498 0.28982588
0.60949402 0.27459122 0.47695873
0.50430270 0.41197492 0.41837083
0.52194963 0.40088930 0.53052451
0.50640153 0.33029822 0.46550954
0.50102083 0.18445440 0.26329958
0.50104765 0.26170684 0.20457245
0.48989623 0.26042842 0.32070750
0.58922573 0.16119818 0.38350554
0.58771203 0.20719508 0.15289321
0.67076951 0.46192751 0.54072696
0.68045184 0.49029519 0.38340553
0.61220679 0.66148985 0.60406456
0.62336479 0.54643883 0.65910467
0.55954466 0.62466396 0.41573618
0.62631365 0.69426179 0.42610523
0.60402726 0.56771121 0.26840208
0.65205715 0.60968795 0.27420340
0.71385174 0.58205001 0.65165212
0.70946563 0.65828477 0.60667857
position of ions in cartesian coordinates (Angst):
10.64401260 10.90833240 6.33683730
11.02222980 8.72867040 8.53344450
13.76913660 10.60555760 6.17812740
17.61570870 6.74596480 4.64133450
15.69862350 7.58250620 6.94685205
15.30972870 4.75158720 4.01918775
10.07226180 10.24710460 8.00225475
12.29806560 11.75521620 6.27294000
6.91487070 9.91906960 8.34194655
5.24521770 8.25963100 10.19192670
6.79347330 6.94505420 7.85398425
17.47461030 7.41327740 6.39693690
17.13625710 4.96447200 4.37323710
19.46234640 9.81257980 6.90188340
19.18922610 11.98839580 8.96326035
18.27983820 12.50763040 6.12083340
10.17102900 11.45191660 9.13117830
8.48520660 9.80618460 7.88268990
12.34902120 12.63932740 7.70136255
12.30872820 12.77363460 4.95661260
18.33480000 6.43350160 7.41700245
18.15030060 8.91666400 6.47093895
17.59469010 4.19042500 5.78674785
18.02708910 4.22595460 3.17375760
6.32580660 8.34540900 8.81367480
6.83029290 7.19094120 6.14946960
3.81921120 9.22544600 10.08487410
18.99627540 11.43437520 7.30692720
18.61233000 12.12096340 4.47901620
20.77780440 12.38667680 9.51029850
10.63119240 10.09979000 5.58612315
9.89551710 11.65070700 6.00644280
10.88404530 12.09629940 8.93497305
10.92214800 7.90855640 7.80626175
10.64207280 8.36742480 9.50095065
12.09340800 8.94835740 8.65742685
14.72457870 11.15445440 6.16875780
13.72627410 9.99087780 5.26541535
13.79502720 9.92466840 7.04037255
13.10649780 13.22648020 7.85395485
13.16133420 12.94552540 4.52581155
6.74250210 10.83336680 9.51147510
6.15044850 10.45189460 7.17615345
4.85939640 6.82562420 10.31441505
5.93686020 8.74727700 11.42011605
8.17145280 6.51213920 8.22766740
5.79928200 5.87719720 8.15929995
7.62317940 7.67314920 5.73171105
5.97622110 7.40711680 5.64069120
3.81443940 10.17802580 10.44009060
3.13992240 9.10700180 9.33773715
17.03256210 7.38087140 3.95220360
18.67530420 6.84829960 4.34738820
18.28482060 5.49182440 7.15438095
15.12908100 8.23949840 6.27556245
15.65848890 8.01778600 7.95786765
15.19204590 6.60596440 6.98264310
15.03062490 3.68908800 3.94949370
15.03142950 5.23413680 3.06858675
14.69688690 5.20856840 4.81061250
17.67677190 3.22396360 5.75258310
17.63136090 4.14390160 2.29339815
20.12308530 9.23855020 8.11090440
20.41355520 9.80590380 5.75108295
18.36620370 13.22979700 9.06096840
18.70094370 10.92877660 9.88657005
16.78633980 12.49327920 6.23604270
18.78940950 13.88523580 6.39157845
18.12081780 11.35422420 4.02603120
19.56171450 12.19375900 4.11305100
21.41555220 11.64100020 9.77478180
21.28396890 13.16569540 9.10017855
--------------------------------------------------------------------------------------------------------
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 1508444. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7966. 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 2377
Maximum index for augmentation-charges 4252 (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) : 0.1618948E+04 (-0.4228054E+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 = 14853.56433616
-Hartree energ DENC = -20371.58362046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75870701
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01803883
eigenvalues EBANDS = -932.62315470
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.94818135 eV
energy without entropy = 1618.96622018 energy(sigma->0) = 1618.95419430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320904E+04 (-0.1241967E+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 = 14853.56433616
-Hartree energ DENC = -20371.58362046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75870701
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04737584
eigenvalues EBANDS = -2253.59252173
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 298.04422900 eV
energy without entropy = 297.99685316 energy(sigma->0) = 298.02843705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6521451E+03 (-0.6485616E+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 = 14853.56433616
-Hartree energ DENC = -20371.58362046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75870701
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01962499
eigenvalues EBANDS = -2905.70984702
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.10084714 eV
energy without entropy = -354.12047213 energy(sigma->0) = -354.10738880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7915880E+02 (-0.7881786E+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 = 14853.56433616
-Hartree energ DENC = -20371.58362046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75870701
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03012648
eigenvalues EBANDS = -2984.87915042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.25964906 eV
energy without entropy = -433.28977554 energy(sigma->0) = -433.26969122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1844475E+01 (-0.1842229E+01)
number of electron 184.0000008 magnetization
augmentation part 8.2939560 magnetization
Broyden mixing:
rms(total) = 0.42662E+01 rms(broyden)= 0.42636E+01
rms(prec ) = 0.44264E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.56433616
-Hartree energ DENC = -20371.58362046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75870701
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03031103
eigenvalues EBANDS = -2986.72381012
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.10412420 eV
energy without entropy = -435.13443524 energy(sigma->0) = -435.11422788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4603100E+02 (-0.1504959E+02)
number of electron 184.0000004 magnetization
augmentation part 6.3953157 magnetization
Broyden mixing:
rms(total) = 0.20836E+01 rms(broyden)= 0.20828E+01
rms(prec ) = 0.21214E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1489
1.1489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.56433616
-Hartree energ DENC = -20798.31836869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.11131536
PAW double counting = 10128.38843783 -9982.90353202
entropy T*S EENTRO = 0.04183516
eigenvalues EBANDS = -2534.19885211
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.07312271 eV
energy without entropy = -389.11495787 energy(sigma->0) = -389.08706776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3505683E+01 (-0.1231718E+01)
number of electron 184.0000003 magnetization
augmentation part 6.1021217 magnetization
Broyden mixing:
rms(total) = 0.10417E+01 rms(broyden)= 0.10415E+01
rms(prec ) = 0.10667E+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 = 14853.56433616
-Hartree energ DENC = -20937.95993901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.30196466
PAW double counting = 15032.86528534 -14888.09891549
entropy T*S EENTRO = 0.04220158
eigenvalues EBANDS = -2398.52407862
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56743979 eV
energy without entropy = -385.60964137 energy(sigma->0) = -385.58150698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1441471E+01 (-0.2351466E+00)
number of electron 184.0000002 magnetization
augmentation part 6.1982365 magnetization
Broyden mixing:
rms(total) = 0.42779E+00 rms(broyden)= 0.42774E+00
rms(prec ) = 0.44629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4759
2.2755 1.0761 1.0761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.56433616
-Hartree energ DENC = -21008.91328457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.30644579
PAW double counting = 17268.10172968 -17123.54836289
entropy T*S EENTRO = 0.02723831
eigenvalues EBANDS = -2329.90577721
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.12596913 eV
energy without entropy = -384.15320744 energy(sigma->0) = -384.13504857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5586520E+00 (-0.6583240E-01)
number of electron 184.0000003 magnetization
augmentation part 6.1685208 magnetization
Broyden mixing:
rms(total) = 0.10097E+00 rms(broyden)= 0.10086E+00
rms(prec ) = 0.12011E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3702
2.2880 1.0070 1.0070 1.1789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.56433616
-Hartree energ DENC = -21089.40556100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.50205717
PAW double counting = 18945.05305272 -18800.80380228
entropy T*S EENTRO = 0.02831374
eigenvalues EBANDS = -2252.74741920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56731710 eV
energy without entropy = -383.59563084 energy(sigma->0) = -383.57675502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.6059734E-01 (-0.1325019E-01)
number of electron 184.0000003 magnetization
augmentation part 6.1561562 magnetization
Broyden mixing:
rms(total) = 0.72913E-01 rms(broyden)= 0.72847E-01
rms(prec ) = 0.88740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2980
2.2418 1.4139 1.0383 1.0383 0.7576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.56433616
-Hartree energ DENC = -21108.97624705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.04229074
PAW double counting = 19009.35235623 -18865.06021417
entropy T*S EENTRO = 0.03995227
eigenvalues EBANDS = -2233.71089955
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50671977 eV
energy without entropy = -383.54667204 energy(sigma->0) = -383.52003719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2044912E-01 (-0.2446009E-02)
number of electron 184.0000003 magnetization
augmentation part 6.1556692 magnetization
Broyden mixing:
rms(total) = 0.55093E-01 rms(broyden)= 0.55016E-01
rms(prec ) = 0.70049E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3106
2.1428 1.8074 1.1836 1.1836 0.9683 0.5781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.56433616
-Hartree energ DENC = -21121.33062519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.27370054
PAW double counting = 19002.66829611 -18858.31880780
entropy T*S EENTRO = 0.04215890
eigenvalues EBANDS = -2221.62703497
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48627065 eV
energy without entropy = -383.52842955 energy(sigma->0) = -383.50032362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.1123694E-01 (-0.1225912E-01)
number of electron 184.0000002 magnetization
augmentation part 6.1556622 magnetization
Broyden mixing:
rms(total) = 0.82102E-01 rms(broyden)= 0.81806E-01
rms(prec ) = 0.96118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2746
2.2472 2.2472 1.1235 1.1235 0.9311 0.9311 0.3184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.56433616
-Hartree energ DENC = -21137.91772062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.58880295
PAW double counting = 18998.01220658 -18853.60986216
entropy T*S EENTRO = 0.04122718
eigenvalues EBANDS = -2205.39572940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47503371 eV
energy without entropy = -383.51626089 energy(sigma->0) = -383.48877611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1296733E-01 (-0.1197956E-01)
number of electron 184.0000003 magnetization
augmentation part 6.1538638 magnetization
Broyden mixing:
rms(total) = 0.29346E-01 rms(broyden)= 0.28776E-01
rms(prec ) = 0.39710E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3079
2.5536 2.5536 1.1330 1.1330 0.9780 0.9122 0.9122 0.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.56433616
-Hartree energ DENC = -21148.17386478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.77935776
PAW double counting = 18989.76042427 -18845.33543399
entropy T*S EENTRO = 0.04070259
eigenvalues EBANDS = -2195.33929397
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46206638 eV
energy without entropy = -383.50276897 energy(sigma->0) = -383.47563391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3015068E-02 (-0.1552678E-02)
number of electron 184.0000002 magnetization
augmentation part 6.1506900 magnetization
Broyden mixing:
rms(total) = 0.22882E-01 rms(broyden)= 0.22823E-01
rms(prec ) = 0.30666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3061
3.0184 2.5798 1.0744 1.0744 1.0679 1.0679 0.7943 0.7943 0.2834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.56433616
-Hartree energ DENC = -21160.55383773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96862810
PAW double counting = 18973.38704934 -18828.93866201
entropy T*S EENTRO = 0.03904269
eigenvalues EBANDS = -2183.17334359
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46508145 eV
energy without entropy = -383.50412414 energy(sigma->0) = -383.47809568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4058292E-02 (-0.1032737E-02)
number of electron 184.0000003 magnetization
augmentation part 6.1498072 magnetization
Broyden mixing:
rms(total) = 0.18706E-01 rms(broyden)= 0.18654E-01
rms(prec ) = 0.24344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2688
3.1228 2.5526 1.2743 1.2743 0.9814 0.9814 0.8934 0.8934 0.4311 0.2833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.56433616
-Hartree energ DENC = -21168.17631677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06366408
PAW double counting = 18955.39029934 -18810.92776540
entropy T*S EENTRO = 0.03905796
eigenvalues EBANDS = -2175.66412070
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46913974 eV
energy without entropy = -383.50819770 energy(sigma->0) = -383.48215906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.9478214E-02 (-0.9959567E-03)
number of electron 184.0000003 magnetization
augmentation part 6.1491181 magnetization
Broyden mixing:
rms(total) = 0.14562E-01 rms(broyden)= 0.14480E-01
rms(prec ) = 0.18915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3451
3.8209 2.4488 1.7134 1.0081 1.0081 1.1123 1.1123 0.9579 0.9579 0.2842
0.3722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.56433616
-Hartree energ DENC = -21173.64286005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11302097
PAW double counting = 18947.43792129 -18802.97625693
entropy T*S EENTRO = 0.03978852
eigenvalues EBANDS = -2170.25627351
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47861796 eV
energy without entropy = -383.51840648 energy(sigma->0) = -383.49188080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1148107E-01 (-0.3526863E-03)
number of electron 184.0000003 magnetization
augmentation part 6.1492359 magnetization
Broyden mixing:
rms(total) = 0.76837E-02 rms(broyden)= 0.76748E-02
rms(prec ) = 0.10371E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4513
4.8101 2.4284 2.4284 1.1446 1.1446 1.0793 1.0793 0.9017 0.9017 0.8317
0.2842 0.3819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.56433616
-Hartree energ DENC = -21181.71756703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17578267
PAW double counting = 18936.37835478 -18791.90969591
entropy T*S EENTRO = 0.03916515
eigenvalues EBANDS = -2162.26218043
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49009902 eV
energy without entropy = -383.52926417 energy(sigma->0) = -383.50315407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.9427986E-02 (-0.1701646E-03)
number of electron 184.0000003 magnetization
augmentation part 6.1494039 magnetization
Broyden mixing:
rms(total) = 0.50822E-02 rms(broyden)= 0.50764E-02
rms(prec ) = 0.66068E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4906
5.3822 2.4987 2.4385 1.2237 1.2237 1.2204 1.0690 1.0690 0.9026 0.9026
0.7829 0.2842 0.3799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.56433616
-Hartree energ DENC = -21186.19902445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19525423
PAW double counting = 18931.52017447 -18787.05023520
entropy T*S EENTRO = 0.03912633
eigenvalues EBANDS = -2157.81086413
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49952701 eV
energy without entropy = -383.53865333 energy(sigma->0) = -383.51256912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.8006590E-02 (-0.7433995E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1488638 magnetization
Broyden mixing:
rms(total) = 0.46150E-02 rms(broyden)= 0.46034E-02
rms(prec ) = 0.55908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5582
6.0392 2.9502 2.4100 1.4267 1.4267 1.0174 1.0174 1.1354 0.9647 0.9647
0.8988 0.8988 0.2842 0.3803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.56433616
-Hartree energ DENC = -21187.94924491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19318371
PAW double counting = 18934.81906106 -18790.34879968
entropy T*S EENTRO = 0.03941784
eigenvalues EBANDS = -2156.06719336
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50753360 eV
energy without entropy = -383.54695144 energy(sigma->0) = -383.52067288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6615189E-02 (-0.3332887E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1487840 magnetization
Broyden mixing:
rms(total) = 0.34963E-02 rms(broyden)= 0.34945E-02
rms(prec ) = 0.41471E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6201
6.8830 3.2774 2.3956 1.9696 1.2352 1.2352 1.0326 1.0326 1.0259 1.0259
0.8584 0.8584 0.8077 0.2842 0.3803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.56433616
-Hartree energ DENC = -21189.07342435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18564783
PAW double counting = 18939.87567414 -18795.40502092
entropy T*S EENTRO = 0.03939010
eigenvalues EBANDS = -2154.94245733
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51414879 eV
energy without entropy = -383.55353888 energy(sigma->0) = -383.52727882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3615868E-02 (-0.2188173E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1489508 magnetization
Broyden mixing:
rms(total) = 0.15218E-02 rms(broyden)= 0.15130E-02
rms(prec ) = 0.19221E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6463
7.2726 3.5529 2.2396 2.2396 1.2910 1.2910 1.0282 1.0282 1.1017 1.1017
0.8762 0.8762 0.9179 0.8594 0.2842 0.3802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.56433616
-Hartree energ DENC = -21189.55478125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18018583
PAW double counting = 18942.32298934 -18797.85150802
entropy T*S EENTRO = 0.03922470
eigenvalues EBANDS = -2154.45991701
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51776465 eV
energy without entropy = -383.55698936 energy(sigma->0) = -383.53083956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2158875E-02 (-0.9251238E-05)
number of electron 184.0000003 magnetization
augmentation part 6.1488436 magnetization
Broyden mixing:
rms(total) = 0.10214E-02 rms(broyden)= 0.10153E-02
rms(prec ) = 0.12732E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7222
7.7411 4.0007 2.5164 2.5164 1.7580 1.0069 1.0069 1.2934 1.0977 1.0977
1.1116 0.8889 0.8889 0.8445 0.8445 0.2842 0.3803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.56433616
-Hartree energ DENC = -21189.70153413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17667451
PAW double counting = 18942.99045687 -18798.51909264
entropy T*S EENTRO = 0.03915557
eigenvalues EBANDS = -2154.31162546
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51992353 eV
energy without entropy = -383.55907910 energy(sigma->0) = -383.53297539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1536802E-02 (-0.7882372E-05)
number of electron 184.0000003 magnetization
augmentation part 6.1488652 magnetization
Broyden mixing:
rms(total) = 0.10163E-02 rms(broyden)= 0.10146E-02
rms(prec ) = 0.11718E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7838
8.2989 4.8011 2.6591 2.5592 1.5398 1.5398 1.0163 1.0163 1.3324 1.0832
1.0832 0.8954 0.8954 0.9489 0.9489 0.8261 0.2842 0.3803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.56433616
-Hartree energ DENC = -21189.77188323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17344625
PAW double counting = 18942.28021617 -18797.80861800
entropy T*S EENTRO = 0.03913904
eigenvalues EBANDS = -2154.23980231
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52146033 eV
energy without entropy = -383.56059937 energy(sigma->0) = -383.53450668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.4984461E-03 (-0.2276775E-05)
number of electron 184.0000003 magnetization
augmentation part 6.1488386 magnetization
Broyden mixing:
rms(total) = 0.38563E-03 rms(broyden)= 0.38354E-03
rms(prec ) = 0.46970E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8014
8.4681 4.9742 2.7964 2.5998 1.8631 1.8631 1.0122 1.0122 1.1615 1.1615
1.0931 1.0931 0.8962 0.8962 0.8906 0.8906 0.8895 0.2842 0.3803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.56433616
-Hartree energ DENC = -21189.81132885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17346347
PAW double counting = 18942.57617605 -18798.10477286
entropy T*S EENTRO = 0.03918248
eigenvalues EBANDS = -2154.20072081
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52195878 eV
energy without entropy = -383.56114125 energy(sigma->0) = -383.53501960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2361062E-03 (-0.7756443E-06)
number of electron 184.0000003 magnetization
augmentation part 6.1488375 magnetization
Broyden mixing:
rms(total) = 0.28415E-03 rms(broyden)= 0.28252E-03
rms(prec ) = 0.33097E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7924
8.5715 5.2685 2.8776 2.5560 1.8506 1.8506 1.0081 1.0081 1.2301 1.2301
1.0964 1.0964 1.0960 0.8894 0.8894 0.9203 0.9203 0.8246 0.2842 0.3803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.56433616
-Hartree energ DENC = -21189.81016684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17307451
PAW double counting = 18941.86262340 -18797.39121285
entropy T*S EENTRO = 0.03919663
eigenvalues EBANDS = -2154.20175149
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52219488 eV
energy without entropy = -383.56139152 energy(sigma->0) = -383.53526043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.7809156E-04 (-0.2707463E-06)
number of electron 184.0000003 magnetization
augmentation part 6.1488302 magnetization
Broyden mixing:
rms(total) = 0.20737E-03 rms(broyden)= 0.20725E-03
rms(prec ) = 0.24530E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7990
8.6659 5.4062 3.0182 2.5418 1.7707 1.7707 1.3826 1.3826 1.0225 1.0225
1.3731 1.1316 1.1316 0.8957 0.8957 1.0756 0.8908 0.8908 0.8453 0.2842
0.3803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.56433616
-Hartree energ DENC = -21189.81009089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17300119
PAW double counting = 18941.77115045 -18797.29980554
entropy T*S EENTRO = 0.03919500
eigenvalues EBANDS = -2154.20176494
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52227298 eV
energy without entropy = -383.56146798 energy(sigma->0) = -383.53533798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.7533356E-04 (-0.3290454E-06)
number of electron 184.0000003 magnetization
augmentation part 6.1488158 magnetization
Broyden mixing:
rms(total) = 0.20395E-03 rms(broyden)= 0.20386E-03
rms(prec ) = 0.22695E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8421
8.7441 5.8676 3.5408 2.7149 2.3524 1.8793 1.0151 1.0151 1.3017 1.3017
1.2982 1.2982 1.1126 1.1126 0.8935 0.8935 0.9247 0.9247 0.8351 0.8351
0.2842 0.3803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.56433616
-Hartree energ DENC = -21189.81303166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17309140
PAW double counting = 18941.64680957 -18797.17550988
entropy T*S EENTRO = 0.03919646
eigenvalues EBANDS = -2154.19894594
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52234831 eV
energy without entropy = -383.56154477 energy(sigma->0) = -383.53541380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3849762E-04 (-0.1982101E-06)
number of electron 184.0000003 magnetization
augmentation part 6.1488150 magnetization
Broyden mixing:
rms(total) = 0.18532E-03 rms(broyden)= 0.18519E-03
rms(prec ) = 0.19660E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8251
8.8201 5.9805 3.8294 2.6845 2.4283 1.6401 1.4082 1.4082 1.1325 1.1325
1.0771 1.0771 1.1291 1.1291 0.9805 0.9805 0.9037 0.9037 0.9174 0.9174
0.8334 0.2842 0.3803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.56433616
-Hartree energ DENC = -21189.81209467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17305090
PAW double counting = 18941.59477206 -18797.12349160
entropy T*S EENTRO = 0.03918865
eigenvalues EBANDS = -2154.19985390
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52238681 eV
energy without entropy = -383.56157545 energy(sigma->0) = -383.53544969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8902451E-05 (-0.5848216E-07)
number of electron 184.0000003 magnetization
augmentation part 6.1488150 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.56433616
-Hartree energ DENC = -21189.81276871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17306499
PAW double counting = 18941.60060087 -18797.12929410
entropy T*S EENTRO = 0.03918646
eigenvalues EBANDS = -2154.19922697
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52239571 eV
energy without entropy = -383.56158217 energy(sigma->0) = -383.53545786
--------------------------------------------------------------------------------------------------------
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 -57.6038 2 -57.5236 3 -57.9079 4 -57.7111 5 -57.6155
6 -58.0398 7 -93.1700 8 -93.4649 9 -93.2810 10 -92.9977
11 -92.9508 12 -93.2470 13 -93.6072 14 -93.2967 15 -93.0356
16 -93.1783 17 -79.4742 18 -79.9085 19 -80.4036 20 -80.1573
21 -79.5695 22 -79.9341 23 -80.5215 24 -80.2951 25 -72.1614
26 -72.3416 27 -72.4862 28 -72.1577 29 -72.6660 30 -72.3786
31 -41.7092 32 -41.6305 33 -43.5225 34 -41.3362 35 -41.2826
36 -41.3690 37 -41.7136 38 -41.7563 39 -41.6926 40 -44.7510
41 -44.5695 42 -40.0377 43 -39.9384 44 -40.0018 45 -39.9954
46 -39.9065 47 -39.9843 48 -43.0497 49 -43.0707 50 -43.1807
51 -43.1991 52 -41.8405 53 -41.7436 54 -43.6531 55 -41.4686
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61 -44.8336 62 -44.7363 63 -40.0724 64 -40.0183 65 -40.1089
66 -40.0866 67 -40.1368 68 -40.1547 69 -43.3665 70 -43.3181
71 -43.1170 72 -43.1383
E-fermi : -5.3350 XC(G=0): -1.0407 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.9146 2.00000
3 -24.5167 2.00000
4 -24.4081 2.00000
5 -24.2731 2.00000
6 -24.2015 2.00000
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91 -5.5191 2.02961
92 -5.4695 1.89977
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107 0.4068 0.00000
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112 0.5737 0.00000
113 0.6101 0.00000
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124 0.9233 0.00000
125 0.9926 0.00000
126 1.0136 0.00000
127 1.0549 0.00000
128 1.0663 0.00000
129 1.0928 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 -0.001 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 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.440
-0.001 -0.001 8.447 0.004 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.004 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
7.264 -3.079 0.017 -0.194 -0.117 0.002 -0.030 -0.018
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0.017 -0.012 1.593 -0.006 0.003 0.137 0.005 -0.006
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-0.117 0.086 0.003 -0.007 1.593 -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 3058.90314 5548.64121 6246.00765 1028.99115 1063.74509 -902.77632
Hartree 5136.55056 7572.86645 8480.38300 801.89508 900.21496 -860.57536
E(xc) -724.08299 -723.60734 -724.11696 0.69832 0.40654 0.01018
Local -10176.52430-15083.71936-16730.83086 -1788.43115 -1950.89644 1775.87340
n-local -63.53121 -63.61373 -66.36064 0.29676 0.48900 1.09404
augment 10.07139 9.30175 11.91465 -2.13819 -0.59321 -0.49973
Kinetic 2734.50551 2716.69868 2758.90526 -41.59719 -13.28181 -13.00126
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3451606 -10.6695989 -11.3351641 -0.2852255 0.0841235 0.1249630
in kB -2.0196621 -1.8993988 -2.0178825 -0.0507758 0.0149756 0.0222459
external PRESSURE = -1.9789812 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)
-----------------------------------------------------------------------------------
10.64401 10.90833 6.33684 -0.000696 0.005051 -0.003329
11.02223 8.72867 8.53344 -0.001638 -0.005910 -0.001385
13.76914 10.60556 6.17813 -0.010729 0.016337 -0.008996
17.61571 6.74596 4.64133 0.004048 -0.006158 -0.000767
15.69862 7.58251 6.94685 0.007105 -0.015588 0.021680
15.30973 4.75159 4.01919 -0.000828 -0.003571 0.002913
10.07226 10.24710 8.00225 -0.022791 -0.008309 -0.003938
12.29807 11.75522 6.27294 -0.006012 0.007610 0.002984
6.91487 9.91907 8.34195 -0.002720 -0.004932 -0.000484
5.24522 8.25963 10.19193 0.002528 0.006008 -0.001722
6.79347 6.94505 7.85398 -0.009938 -0.000976 -0.002811
17.47461 7.41328 6.39694 -0.005505 -0.012941 0.009891
17.13626 4.96447 4.37324 0.008630 -0.005468 -0.003710
19.46235 9.81258 6.90188 0.002693 0.007513 -0.009192
19.18923 11.98840 8.96326 0.154888 0.054602 0.031317
18.27984 12.50763 6.12083 -0.048198 0.026189 0.135649
10.17103 11.45192 9.13118 0.024888 0.026042 0.000919
8.48521 9.80618 7.88269 0.019852 0.000710 -0.001518
12.34902 12.63933 7.70136 0.003376 0.016461 0.001287
12.30873 12.77363 4.95661 0.027014 0.030908 -0.017806
18.33480 6.43350 7.41700 0.022175 0.028466 -0.000651
18.15030 8.91666 6.47094 0.002889 -0.001553 0.003752
17.59469 4.19043 5.78675 -0.000662 0.017604 -0.004318
18.02709 4.22595 3.17376 0.008701 0.009273 0.022699
6.32581 8.34541 8.81367 -0.002496 0.000449 -0.001633
6.83029 7.19094 6.14947 0.017765 -0.002385 0.001921
3.81921 9.22545 10.08487 0.008365 0.007184 0.014587
18.99628 11.43438 7.30693 -0.015331 -0.000782 -0.039677
18.61233 12.12096 4.47902 0.133707 -0.040249 -0.138871
20.77780 12.38668 9.51030 -0.211191 -0.048264 0.002050
10.63119 10.09979 5.58612 0.003380 0.002524 0.000385
9.89552 11.65071 6.00644 -0.011426 -0.002596 0.000148
10.88405 12.09630 8.93497 -0.023784 -0.023457 0.004975
10.92215 7.90856 7.80626 0.000048 -0.003155 0.000073
10.64207 8.36742 9.50095 0.000274 -0.000022 0.002201
12.09341 8.94836 8.65743 0.005926 0.000196 0.000471
14.72458 11.15445 6.16876 -0.002442 0.015543 -0.002805
13.72627 9.99088 5.26542 -0.009325 0.011155 -0.002189
13.79503 9.92467 7.04037 -0.017666 0.009261 0.011507
13.10650 13.22648 7.85395 -0.011836 -0.001041 -0.000879
13.16133 12.94553 4.52581 -0.039581 -0.001820 0.018367
6.74250 10.83337 9.51148 0.001358 -0.001100 -0.002689
6.15045 10.45189 7.17615 0.001823 -0.001074 -0.001643
4.85940 6.82562 10.31442 0.002020 -0.003562 0.004930
5.93686 8.74728 11.42012 0.000497 0.002719 -0.002754
8.17145 6.51214 8.22767 0.000800 -0.002785 -0.002323
5.79928 5.87720 8.15930 0.001360 0.000412 0.000102
7.62318 7.67315 5.73171 -0.011479 -0.006643 0.005718
5.97622 7.40712 5.64069 -0.009827 0.002935 -0.004682
3.81444 10.17803 10.44009 0.002085 -0.007344 -0.004658
3.13992 9.10700 9.33774 -0.005058 -0.001882 -0.005609
17.03256 7.38087 3.95220 0.002230 0.003354 0.004322
18.67530 6.84830 4.34739 0.007061 -0.000071 -0.006725
18.28482 5.49182 7.15438 0.008325 -0.039795 -0.004641
15.12908 8.23950 6.27556 0.004907 -0.014138 -0.016067
15.65849 8.01779 7.95787 0.004635 -0.020870 -0.018370
15.19205 6.60596 6.98264 0.018801 -0.011203 0.008089
15.03062 3.68909 3.94949 0.005986 -0.000416 0.003460
15.03143 5.23414 3.06859 -0.002815 0.000983 0.001991
14.69689 5.20857 4.81061 -0.001267 -0.000706 0.005198
17.67677 3.22396 5.75258 0.007938 -0.010865 -0.003958
17.63136 4.14390 2.29340 -0.011292 0.000883 -0.021557
20.12309 9.23855 8.11090 0.003458 -0.005020 0.006424
20.41356 9.80590 5.75108 -0.006543 -0.000138 0.004282
18.36620 13.22980 9.06097 -0.016426 0.015116 -0.005956
18.70094 10.92878 9.88657 -0.014324 -0.028148 0.014283
16.78634 12.49328 6.23604 0.018361 0.004345 -0.003772
18.78941 13.88524 6.39158 -0.001773 -0.014692 -0.013664
18.12082 11.35422 4.02603 -0.023803 0.000122 -0.004838
19.56171 12.19376 4.11305 -0.087374 -0.001436 0.040298
21.41555 11.64100 9.77478 0.043682 -0.029713 0.009533
21.28397 13.16570 9.10018 0.053199 0.060825 -0.027819
-----------------------------------------------------------------------------------
total drift: -0.015043 -0.038739 0.021836
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5223957089 eV
energy without entropy= -383.5615821713 energy(sigma->0) = -383.53545786
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.506 0.017 2.195
4 0.672 1.492 0.013 2.177
5 0.672 1.506 0.017 2.196
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.960
8 0.672 0.961 0.317 1.950
9 0.674 0.965 0.272 1.912
10 0.678 0.982 0.237 1.897
11 0.679 0.980 0.235 1.895
12 0.667 0.960 0.335 1.962
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 0.239 1.898
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.201
20 1.246 2.942 0.011 4.198
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 2.945 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.236 0.014 3.213
30 0.963 2.236 0.014 3.214
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.148 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 0.162 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 0.156
55 0.162 0.002 0.000 0.165
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 0.152 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 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.78 3.04 91.92
total amount of memory used by VASP MPI-rank0 1508444. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7966. 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): 290.361
User time (sec): 286.418
System time (sec): 3.944
Elapsed time (sec): 290.427
Maximum memory used (kb): 2866616.
Average memory used (kb): N/A
Minor page faults: 238760
Major page faults: 0
Voluntary context switches: 3194