iterations/neb0_image04_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 0.355 0.545 0.422- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.367 0.436 0.569- 35 1.10 34 1.10 36 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 56 1.10 57 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 0.231 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- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.640 0.599 0.597- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.609 0.625 0.408- 68 1.49 67 1.50 29 1.72 28 1.76
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 0.638 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 0.587 0.209 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- 48 1.02 49 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 15 1.75 16 1.76
29 0.620 0.606 0.298- 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 1.11
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 0.499 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 0.622- 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 0.331 0.465- 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 0.681 0.490 0.383- 14 1.49
65 0.612 0.662 0.604- 15 1.49
66 0.623 0.546 0.660- 15 1.49
67 0.560 0.624 0.416- 16 1.50
68 0.626 0.694 0.426- 16 1.49
69 0.604 0.568 0.269- 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)
0.354789080 0.545452140 0.422425120
0.367386250 0.436483900 0.568875700
0.459100050 0.529970780 0.411964700
0.587173100 0.337207110 0.309440050
0.523141110 0.379474040 0.463053050
0.510319910 0.237516310 0.267891400
0.335750590 0.512448680 0.533481030
0.410029460 0.587569290 0.418240610
0.230501040 0.496073700 0.556154520
0.174815010 0.412999250 0.679431100
0.226455900 0.347342390 0.523651410
0.582395940 0.370773680 0.426422240
0.571221970 0.248119990 0.291530710
0.648774010 0.490659120 0.460099640
0.639532940 0.599291360 0.597481120
0.609392790 0.625396060 0.407704970
0.338991590 0.572721150 0.608746670
0.282832230 0.490460630 0.525545480
0.411628020 0.631990470 0.513335730
0.410350690 0.638458020 0.330453160
0.611022950 0.321703030 0.494447350
0.605044750 0.445813290 0.431446330
0.586503680 0.209489010 0.385802720
0.600939650 0.211124810 0.211642630
0.210851390 0.417354190 0.587587040
0.227674620 0.359707730 0.410034910
0.127308500 0.461333610 0.672250690
0.633278150 0.571741330 0.487165740
0.620384740 0.606351200 0.298109780
0.692548380 0.619102640 0.633633380
0.354340320 0.505019200 0.372391570
0.329856310 0.582624160 0.400426390
0.362778430 0.604854270 0.595690540
0.364065290 0.395485820 0.520377440
0.354711470 0.418427030 0.633379340
0.403098220 0.447461130 0.577168880
0.490881300 0.557617750 0.411189910
0.457674610 0.499379090 0.350992560
0.460064880 0.495809180 0.469394310
0.436885440 0.661295480 0.523622920
0.438692910 0.647267050 0.301682360
0.224712720 0.541719120 0.634168710
0.204976380 0.522617880 0.478457320
0.161923370 0.341303100 0.687564690
0.197850710 0.437337690 0.761332490
0.272381770 0.325653490 0.548560850
0.193321910 0.293924450 0.543925960
0.254107660 0.383710170 0.382095520
0.199199390 0.370374130 0.376028340
0.127110520 0.508919880 0.696032000
0.104634930 0.455398930 0.622486550
0.567757380 0.368975080 0.263497380
0.622500310 0.342352650 0.289850440
0.609471620 0.274563050 0.476964270
0.504026730 0.412448520 0.418499800
0.521926030 0.400955490 0.530572330
0.506353900 0.330566350 0.465437610
0.500982990 0.184412850 0.263234630
0.501089280 0.261698720 0.204515070
0.489897330 0.260444950 0.320618330
0.589160370 0.161142480 0.383556010
0.587730740 0.207112820 0.152921940
0.670779910 0.461845920 0.540741880
0.680506560 0.490231700 0.383453460
0.612254650 0.661548220 0.604280190
0.623400100 0.546375450 0.659507220
0.559658320 0.624481280 0.415870230
0.626323020 0.694171230 0.426393420
0.604128360 0.567605260 0.268594790
0.652066240 0.609662220 0.274300900
0.713916200 0.581948790 0.651688560
0.709494890 0.658255350 0.606570210
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)
0.35478908 0.54545214 0.42242512
0.36738625 0.43648390 0.56887570
0.45910005 0.52997078 0.41196470
0.58717310 0.33720711 0.30944005
0.52314111 0.37947404 0.46305305
0.51031991 0.23751631 0.26789140
0.33575059 0.51244868 0.53348103
0.41002946 0.58756929 0.41824061
0.23050104 0.49607370 0.55615452
0.17481501 0.41299925 0.67943110
0.22645590 0.34734239 0.52365141
0.58239594 0.37077368 0.42642224
0.57122197 0.24811999 0.29153071
0.64877401 0.49065912 0.46009964
0.63953294 0.59929136 0.59748112
0.60939279 0.62539606 0.40770497
0.33899159 0.57272115 0.60874667
0.28283223 0.49046063 0.52554548
0.41162802 0.63199047 0.51333573
0.41035069 0.63845802 0.33045316
0.61102295 0.32170303 0.49444735
0.60504475 0.44581329 0.43144633
0.58650368 0.20948901 0.38580272
0.60093965 0.21112481 0.21164263
0.21085139 0.41735419 0.58758704
0.22767462 0.35970773 0.41003491
0.12730850 0.46133361 0.67225069
0.63327815 0.57174133 0.48716574
0.62038474 0.60635120 0.29810978
0.69254838 0.61910264 0.63363338
0.35434032 0.50501920 0.37239157
0.32985631 0.58262416 0.40042639
0.36277843 0.60485427 0.59569054
0.36406529 0.39548582 0.52037744
0.35471147 0.41842703 0.63337934
0.40309822 0.44746113 0.57716888
0.49088130 0.55761775 0.41118991
0.45767461 0.49937909 0.35099256
0.46006488 0.49580918 0.46939431
0.43688544 0.66129548 0.52362292
0.43869291 0.64726705 0.30168236
0.22471272 0.54171912 0.63416871
0.20497638 0.52261788 0.47845732
0.16192337 0.34130310 0.68756469
0.19785071 0.43733769 0.76133249
0.27238177 0.32565349 0.54856085
0.19332191 0.29392445 0.54392596
0.25410766 0.38371017 0.38209552
0.19919939 0.37037413 0.37602834
0.12711052 0.50891988 0.69603200
0.10463493 0.45539893 0.62248655
0.56775738 0.36897508 0.26349738
0.62250031 0.34235265 0.28985044
0.60947162 0.27456305 0.47696427
0.50402673 0.41244852 0.41849980
0.52192603 0.40095549 0.53057233
0.50635390 0.33056635 0.46543761
0.50098299 0.18441285 0.26323463
0.50108928 0.26169872 0.20451507
0.48989733 0.26044495 0.32061833
0.58916037 0.16114248 0.38355601
0.58773074 0.20711282 0.15292194
0.67077991 0.46184592 0.54074188
0.68050656 0.49023170 0.38345346
0.61225465 0.66154822 0.60428019
0.62340010 0.54637545 0.65950722
0.55965832 0.62448128 0.41587023
0.62632302 0.69417123 0.42639342
0.60412836 0.56760526 0.26859479
0.65206624 0.60966222 0.27430090
0.71391620 0.58194879 0.65168856
0.70949489 0.65825535 0.60657021
position of ions in cartesian coordinates (Angst):
10.64367240 10.90904280 6.33637680
11.02158750 8.72967800 8.53313550
13.77300150 10.59941560 6.17947050
17.61519300 6.74414220 4.64160075
15.69423330 7.58948080 6.94579575
15.30959730 4.75032620 4.01837100
10.07251770 10.24897360 8.00221545
12.30088380 11.75138580 6.27360915
6.91503120 9.92147400 8.34231780
5.24445030 8.25998500 10.19146650
6.79367700 6.94684780 7.85477115
17.47187820 7.41547360 6.39633360
17.13665910 4.96239980 4.37296065
19.46322030 9.81318240 6.90149460
19.18598820 11.98582720 8.96221680
18.28178370 12.50792120 6.11557455
10.16974770 11.45442300 9.13120005
8.48496690 9.80921260 7.88318220
12.34884060 12.63980940 7.70003595
12.31052070 12.76916040 4.95679740
18.33068850 6.43406060 7.41671025
18.15134250 8.91626580 6.47169495
17.59511040 4.18978020 5.78704080
18.02818950 4.22249620 3.17463945
6.32554170 8.34708380 8.81380560
6.83023860 7.19415460 6.15052365
3.81925500 9.22667220 10.08376035
18.99834450 11.43482660 7.30748610
18.61154220 12.12702400 4.47164670
20.77645140 12.38205280 9.50450070
10.63020960 10.10038400 5.58587355
9.89568930 11.65248320 6.00639585
10.88335290 12.09708540 8.93535810
10.92195870 7.90971640 7.80566160
10.64134410 8.36854060 9.50069010
12.09294660 8.94922260 8.65753320
14.72643900 11.15235500 6.16784865
13.73023830 9.98758180 5.26488840
13.80194640 9.91618360 7.04091465
13.10656320 13.22590960 7.85434380
13.16078730 12.94534100 4.52523540
6.74138160 10.83438240 9.51253065
6.14929140 10.45235760 7.17685980
4.85770110 6.82606200 10.31347035
5.93552130 8.74675380 11.41998735
8.17145310 6.51306980 8.22841275
5.79965730 5.87848900 8.15888940
7.62322980 7.67420340 5.73143280
5.97598170 7.40748260 5.64042510
3.81331560 10.17839760 10.44048000
3.13904790 9.10797860 9.33729825
17.03272140 7.37950160 3.95246070
18.67500930 6.84705300 4.34775660
18.28414860 5.49126100 7.15446405
15.12080190 8.24897040 6.27749700
15.65778090 8.01910980 7.95858495
15.19061700 6.61132700 6.98156415
15.02948970 3.68825700 3.94851945
15.03267840 5.23397440 3.06772605
14.69691990 5.20889900 4.80927495
17.67481110 3.22284960 5.75334015
17.63192220 4.14225640 2.29382910
20.12339730 9.23691840 8.11112820
20.41519680 9.80463400 5.75180190
18.36763950 13.23096440 9.06420285
18.70200300 10.92750900 9.89260830
16.78974960 12.48962560 6.23805345
18.78969060 13.88342460 6.39590130
18.12385080 11.35210520 4.02892185
19.56198720 12.19324440 4.11451350
21.41748600 11.63897580 9.77532840
21.28484670 13.16510700 9.09855315
--------------------------------------------------------------------------------------------------------
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 1508446. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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 2379
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) : 0.1618750E+04 (-0.4227891E+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 = 14852.84720791
-Hartree energ DENC = -20371.20118901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73999916
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01628473
eigenvalues EBANDS = -932.46976114
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.74992437 eV
energy without entropy = 1618.76620910 energy(sigma->0) = 1618.75535261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320811E+04 (-0.1241778E+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 = 14852.84720791
-Hartree energ DENC = -20371.20118901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73999916
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04827596
eigenvalues EBANDS = -2253.34572151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.93852469 eV
energy without entropy = 297.89024873 energy(sigma->0) = 297.92243271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6520151E+03 (-0.6484527E+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 = 14852.84720791
-Hartree energ DENC = -20371.20118901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73999916
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01965695
eigenvalues EBANDS = -2905.33219265
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.07656545 eV
energy without entropy = -354.09622240 energy(sigma->0) = -354.08311777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7915169E+02 (-0.7881091E+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 = 14852.84720791
-Hartree energ DENC = -20371.20118901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73999916
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03028470
eigenvalues EBANDS = -2984.49451396
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.22825902 eV
energy without entropy = -433.25854372 energy(sigma->0) = -433.23835392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1845803E+01 (-0.1843533E+01)
number of electron 184.0000011 magnetization
augmentation part 8.2936819 magnetization
Broyden mixing:
rms(total) = 0.42650E+01 rms(broyden)= 0.42625E+01
rms(prec ) = 0.44252E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.84720791
-Hartree energ DENC = -20371.20118901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73999916
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03047629
eigenvalues EBANDS = -2986.34050895
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.07406242 eV
energy without entropy = -435.10453870 energy(sigma->0) = -435.08422118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4600846E+02 (-0.1504598E+02)
number of electron 184.0000008 magnetization
augmentation part 6.3950832 magnetization
Broyden mixing:
rms(total) = 0.20832E+01 rms(broyden)= 0.20824E+01
rms(prec ) = 0.21210E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1487
1.1487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.84720791
-Hartree energ DENC = -20797.81806887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.08866294
PAW double counting = 10125.73038547 -9980.24378084
entropy T*S EENTRO = 0.03895172
eigenvalues EBANDS = -2533.95066713
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.06560320 eV
energy without entropy = -389.10455492 energy(sigma->0) = -389.07858711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3497684E+01 (-0.1235829E+01)
number of electron 184.0000007 magnetization
augmentation part 6.1014487 magnetization
Broyden mixing:
rms(total) = 0.10412E+01 rms(broyden)= 0.10410E+01
rms(prec ) = 0.10661E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2890
1.2890 1.2890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.84720791
-Hartree energ DENC = -20937.16266553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.27338755
PAW double counting = 15026.89765037 -14882.12841848
entropy T*S EENTRO = 0.03869160
eigenvalues EBANDS = -2398.57547861
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56791959 eV
energy without entropy = -385.60661119 energy(sigma->0) = -385.58081679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1433586E+01 (-0.2270233E+00)
number of electron 184.0000007 magnetization
augmentation part 6.1972779 magnetization
Broyden mixing:
rms(total) = 0.42630E+00 rms(broyden)= 0.42624E+00
rms(prec ) = 0.44519E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4742
2.2706 1.0759 1.0759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.84720791
-Hartree energ DENC = -21008.52293915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.27799541
PAW double counting = 17259.97001489 -17115.41274645
entropy T*S EENTRO = 0.01994272
eigenvalues EBANDS = -2329.55551430
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13433338 eV
energy without entropy = -384.15427610 energy(sigma->0) = -384.14098096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5732806E+00 (-0.7342178E-01)
number of electron 184.0000007 magnetization
augmentation part 6.1670317 magnetization
Broyden mixing:
rms(total) = 0.10443E+00 rms(broyden)= 0.10427E+00
rms(prec ) = 0.12307E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3364
2.3109 1.0754 0.9797 0.9797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.84720791
-Hartree energ DENC = -21088.69735831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.45890612
PAW double counting = 18922.85116591 -18778.59522331
entropy T*S EENTRO = 0.03501696
eigenvalues EBANDS = -2252.70247369
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56105282 eV
energy without entropy = -383.59606978 energy(sigma->0) = -383.57272514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5673881E-01 (-0.1258210E-01)
number of electron 184.0000007 magnetization
augmentation part 6.1558411 magnetization
Broyden mixing:
rms(total) = 0.74716E-01 rms(broyden)= 0.74648E-01
rms(prec ) = 0.90661E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
2.2593 1.3519 1.0095 1.0095 0.7519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.84720791
-Hartree energ DENC = -21106.86078301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.99537748
PAW double counting = 19007.15939319 -18862.87137522
entropy T*S EENTRO = 0.03894685
eigenvalues EBANDS = -2235.05478679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50431400 eV
energy without entropy = -383.54326085 energy(sigma->0) = -383.51729629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1992985E-01 (-0.5268640E-02)
number of electron 184.0000007 magnetization
augmentation part 6.1541784 magnetization
Broyden mixing:
rms(total) = 0.55490E-01 rms(broyden)= 0.55416E-01
rms(prec ) = 0.71175E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2823
2.0719 2.0719 1.0894 1.0894 0.6855 0.6855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.84720791
-Hartree energ DENC = -21119.33575193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22429482
PAW double counting = 18990.99695896 -18846.64938657
entropy T*S EENTRO = 0.03791672
eigenvalues EBANDS = -2222.84732966
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48438415 eV
energy without entropy = -383.52230087 energy(sigma->0) = -383.49702306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1692305E-01 (-0.5701136E-02)
number of electron 184.0000007 magnetization
augmentation part 6.1550218 magnetization
Broyden mixing:
rms(total) = 0.42729E-01 rms(broyden)= 0.42567E-01
rms(prec ) = 0.55704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3140
2.4212 2.4212 1.1174 1.1174 0.9935 0.6581 0.4691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.84720791
-Hartree energ DENC = -21134.74532714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50441112
PAW double counting = 18974.40335588 -18829.99867168
entropy T*S EENTRO = 0.03994189
eigenvalues EBANDS = -2207.76008467
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46746110 eV
energy without entropy = -383.50740299 energy(sigma->0) = -383.48077506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1074144E-01 (-0.3150589E-02)
number of electron 184.0000007 magnetization
augmentation part 6.1526291 magnetization
Broyden mixing:
rms(total) = 0.21833E-01 rms(broyden)= 0.21708E-01
rms(prec ) = 0.32681E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3433
2.7151 2.7151 1.0511 1.0511 1.0618 1.0618 0.6587 0.4316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.84720791
-Hartree energ DENC = -21150.82665552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81207391
PAW double counting = 18973.98112304 -18829.54111608
entropy T*S EENTRO = 0.03792304
eigenvalues EBANDS = -2192.00898155
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45671966 eV
energy without entropy = -383.49464270 energy(sigma->0) = -383.46936067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3463079E-02 (-0.1062217E-02)
number of electron 184.0000007 magnetization
augmentation part 6.1494763 magnetization
Broyden mixing:
rms(total) = 0.16647E-01 rms(broyden)= 0.16598E-01
rms(prec ) = 0.24100E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3635
3.3177 2.5072 1.2055 1.2055 1.0159 1.0159 0.9571 0.6269 0.4194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.84720791
-Hartree energ DENC = -21163.43239762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99928051
PAW double counting = 18951.17200305 -18806.71319001
entropy T*S EENTRO = 0.03910984
eigenvalues EBANDS = -2179.61390201
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46018274 eV
energy without entropy = -383.49929258 energy(sigma->0) = -383.47321935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1069212E-01 (-0.5157019E-03)
number of electron 184.0000007 magnetization
augmentation part 6.1483958 magnetization
Broyden mixing:
rms(total) = 0.23874E-01 rms(broyden)= 0.23780E-01
rms(prec ) = 0.28563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3466
3.5259 2.4930 1.4015 1.4015 1.0041 1.0041 0.8490 0.8490 0.5280 0.4099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.84720791
-Hartree energ DENC = -21172.33455943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08722455
PAW double counting = 18934.01668771 -18789.54745053
entropy T*S EENTRO = 0.03738682
eigenvalues EBANDS = -2170.81907749
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47087486 eV
energy without entropy = -383.50826169 energy(sigma->0) = -383.48333714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.9329364E-02 (-0.3882722E-03)
number of electron 184.0000007 magnetization
augmentation part 6.1484649 magnetization
Broyden mixing:
rms(total) = 0.17544E-01 rms(broyden)= 0.17389E-01
rms(prec ) = 0.20904E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4429
4.2994 2.3394 2.3394 1.1513 1.1513 1.0959 1.0959 0.8728 0.7185 0.4375
0.3704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.84720791
-Hartree energ DENC = -21177.60931097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12727672
PAW double counting = 18926.98117991 -18782.51127176
entropy T*S EENTRO = 0.03978255
eigenvalues EBANDS = -2165.59677418
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48020423 eV
energy without entropy = -383.51998678 energy(sigma->0) = -383.49346508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1042758E-01 (-0.3148190E-03)
number of electron 184.0000007 magnetization
augmentation part 6.1486148 magnetization
Broyden mixing:
rms(total) = 0.57091E-02 rms(broyden)= 0.56796E-02
rms(prec ) = 0.78325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5092
5.2251 2.5288 2.5288 1.1309 1.1309 1.0833 1.0007 1.0007 0.8459 0.8177
0.4398 0.3782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.84720791
-Hartree energ DENC = -21183.59336904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16323492
PAW double counting = 18922.81746663 -18778.34431988
entropy T*S EENTRO = 0.03867542
eigenvalues EBANDS = -2159.66123337
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49063181 eV
energy without entropy = -383.52930722 energy(sigma->0) = -383.50352361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8416754E-02 (-0.1024270E-03)
number of electron 184.0000007 magnetization
augmentation part 6.1488987 magnetization
Broyden mixing:
rms(total) = 0.42918E-02 rms(broyden)= 0.42833E-02
rms(prec ) = 0.55386E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5408
5.7443 2.6738 2.4193 1.4122 1.1025 1.1025 1.1633 1.1633 0.8233 0.8233
0.7881 0.4381 0.3769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.84720791
-Hartree energ DENC = -21186.35681535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16478701
PAW double counting = 18921.96418997 -18777.48960934
entropy T*S EENTRO = 0.03854432
eigenvalues EBANDS = -2156.90905868
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49904856 eV
energy without entropy = -383.53759288 energy(sigma->0) = -383.51189667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.7038850E-02 (-0.5955544E-04)
number of electron 184.0000007 magnetization
augmentation part 6.1485297 magnetization
Broyden mixing:
rms(total) = 0.35186E-02 rms(broyden)= 0.35078E-02
rms(prec ) = 0.43778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6118
6.3987 3.0941 2.3316 1.9303 1.2069 1.2069 1.0142 1.0142 0.9928 0.9928
0.7841 0.7841 0.4376 0.3765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.84720791
-Hartree energ DENC = -21187.53795742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15842845
PAW double counting = 18925.77751653 -18781.30203347
entropy T*S EENTRO = 0.03835168
eigenvalues EBANDS = -2155.72930669
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50608741 eV
energy without entropy = -383.54443909 energy(sigma->0) = -383.51887130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6130984E-02 (-0.3419674E-04)
number of electron 184.0000007 magnetization
augmentation part 6.1482781 magnetization
Broyden mixing:
rms(total) = 0.17283E-02 rms(broyden)= 0.17259E-02
rms(prec ) = 0.22546E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6627
7.0644 3.4232 2.3256 2.3256 1.0653 1.0653 1.1884 1.1884 1.0154 1.0154
0.8389 0.8389 0.7722 0.4376 0.3765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.84720791
-Hartree energ DENC = -21188.41605326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15142604
PAW double counting = 18930.53738533 -18786.06232617
entropy T*S EENTRO = 0.03849223
eigenvalues EBANDS = -2154.85005608
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51221839 eV
energy without entropy = -383.55071062 energy(sigma->0) = -383.52504914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2974944E-02 (-0.1639721E-04)
number of electron 184.0000007 magnetization
augmentation part 6.1483192 magnetization
Broyden mixing:
rms(total) = 0.10967E-02 rms(broyden)= 0.10934E-02
rms(prec ) = 0.14589E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7156
7.5576 4.0394 2.4072 2.4072 1.0214 1.0214 1.2214 1.2214 1.1934 1.0528
1.0528 0.8726 0.7836 0.7836 0.4376 0.3765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.84720791
-Hartree energ DENC = -21188.76434811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14714914
PAW double counting = 18932.17201856 -18787.69650208
entropy T*S EENTRO = 0.03854840
eigenvalues EBANDS = -2154.50097274
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51519334 eV
energy without entropy = -383.55374174 energy(sigma->0) = -383.52804280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1944390E-02 (-0.9484991E-05)
number of electron 184.0000007 magnetization
augmentation part 6.1483458 magnetization
Broyden mixing:
rms(total) = 0.81097E-03 rms(broyden)= 0.81074E-03
rms(prec ) = 0.10044E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7655
7.9917 4.2590 2.5680 2.5680 1.7414 1.0737 1.0737 1.0440 1.0440 1.1310
1.1310 1.0531 0.9639 0.7784 0.7784 0.4376 0.3765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.84720791
-Hartree energ DENC = -21188.87216257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14284192
PAW double counting = 18932.67932814 -18788.20386379
entropy T*S EENTRO = 0.03853151
eigenvalues EBANDS = -2154.39072643
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51713773 eV
energy without entropy = -383.55566923 energy(sigma->0) = -383.52998156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.9313701E-03 (-0.4323787E-05)
number of electron 184.0000007 magnetization
augmentation part 6.1483202 magnetization
Broyden mixing:
rms(total) = 0.65172E-03 rms(broyden)= 0.64796E-03
rms(prec ) = 0.77806E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8108
8.3089 4.9673 2.6690 2.6690 1.8363 1.0354 1.0354 1.3691 1.1193 1.1193
1.0767 1.0767 1.0635 0.8188 0.8188 0.7964 0.4376 0.3765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.84720791
-Hartree energ DENC = -21188.92484599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14207433
PAW double counting = 18931.12889592 -18786.65322600
entropy T*S EENTRO = 0.03846550
eigenvalues EBANDS = -2154.33834636
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51806910 eV
energy without entropy = -383.55653460 energy(sigma->0) = -383.53089093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3867445E-03 (-0.1321229E-05)
number of electron 184.0000007 magnetization
augmentation part 6.1482985 magnetization
Broyden mixing:
rms(total) = 0.39412E-03 rms(broyden)= 0.39382E-03
rms(prec ) = 0.46293E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8271
8.5966 5.2127 2.9808 2.5275 2.1228 1.0720 1.0720 1.2818 1.2818 1.1085
1.1085 1.0576 1.0576 1.0043 0.8085 0.8085 0.7984 0.4376 0.3765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.84720791
-Hartree energ DENC = -21188.94174697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14194167
PAW double counting = 18930.93584842 -18786.46043231
entropy T*S EENTRO = 0.03849057
eigenvalues EBANDS = -2154.32147073
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51845584 eV
energy without entropy = -383.55694641 energy(sigma->0) = -383.53128603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1516257E-03 (-0.6866631E-06)
number of electron 184.0000007 magnetization
augmentation part 6.1482943 magnetization
Broyden mixing:
rms(total) = 0.16964E-03 rms(broyden)= 0.16876E-03
rms(prec ) = 0.22454E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8427
8.6247 5.4694 3.1918 2.5138 2.2885 1.3662 1.3662 1.0651 1.0651 1.2329
1.1420 1.1420 1.0849 1.0849 0.9638 0.8286 0.8045 0.8045 0.4376 0.3765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.84720791
-Hartree energ DENC = -21188.95759652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14207509
PAW double counting = 18930.63420798 -18786.15884460
entropy T*S EENTRO = 0.03850313
eigenvalues EBANDS = -2154.30586606
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51860747 eV
energy without entropy = -383.55711059 energy(sigma->0) = -383.53144184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1065659E-03 (-0.5267094E-06)
number of electron 184.0000007 magnetization
augmentation part 6.1483206 magnetization
Broyden mixing:
rms(total) = 0.27264E-03 rms(broyden)= 0.27201E-03
rms(prec ) = 0.30102E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8592
8.7903 5.7299 3.5000 2.4857 2.4857 1.6468 1.4011 1.4011 1.0808 1.0808
1.1032 1.1032 1.0739 1.0739 0.3765 0.4376 1.0246 0.8700 0.8032 0.8032
0.7728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.84720791
-Hartree energ DENC = -21188.95094988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14182618
PAW double counting = 18930.54105677 -18786.06564516
entropy T*S EENTRO = 0.03851674
eigenvalues EBANDS = -2154.31243219
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51871403 eV
energy without entropy = -383.55723077 energy(sigma->0) = -383.53155294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.4224502E-04 (-0.2248655E-06)
number of electron 184.0000007 magnetization
augmentation part 6.1483127 magnetization
Broyden mixing:
rms(total) = 0.25831E-03 rms(broyden)= 0.25828E-03
rms(prec ) = 0.27942E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8703
8.7976 5.9606 3.7869 2.5629 2.5629 1.9134 1.2616 1.2616 1.2943 1.2943
1.0609 1.0609 1.0857 1.0857 1.0132 1.0132 0.8958 0.8103 0.8103 0.8008
0.4376 0.3765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.84720791
-Hartree energ DENC = -21188.95247538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14183751
PAW double counting = 18930.64308174 -18786.16764853
entropy T*S EENTRO = 0.03851484
eigenvalues EBANDS = -2154.31097996
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51875628 eV
energy without entropy = -383.55727112 energy(sigma->0) = -383.53159456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1758136E-04 (-0.1257217E-06)
number of electron 184.0000007 magnetization
augmentation part 6.1482945 magnetization
Broyden mixing:
rms(total) = 0.76046E-04 rms(broyden)= 0.75336E-04
rms(prec ) = 0.87590E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8727
8.7726 6.1397 3.9001 2.7549 2.4441 1.9902 1.5019 1.5019 1.0749 1.0749
1.1578 1.1578 1.2821 1.0443 1.0443 1.0048 1.0048 0.9588 0.8189 0.8189
0.8106 0.4376 0.3765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.84720791
-Hartree energ DENC = -21188.95167416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14183426
PAW double counting = 18930.68965273 -18786.21422779
entropy T*S EENTRO = 0.03850389
eigenvalues EBANDS = -2154.31177629
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51877386 eV
energy without entropy = -383.55727775 energy(sigma->0) = -383.53160849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1295076E-04 (-0.8672535E-07)
number of electron 184.0000007 magnetization
augmentation part 6.1482993 magnetization
Broyden mixing:
rms(total) = 0.93867E-04 rms(broyden)= 0.93647E-04
rms(prec ) = 0.10155E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8801
8.8785 6.4404 4.3360 2.7958 2.5248 2.1300 1.2979 1.2979 1.3791 1.3791
1.4224 1.0655 1.0655 0.3765 0.4376 1.0632 1.0632 1.0006 1.0006 0.9350
0.8493 0.8033 0.8033 0.7772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.84720791
-Hartree energ DENC = -21188.94939405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14172988
PAW double counting = 18930.71849714 -18786.24305637
entropy T*S EENTRO = 0.03849959
eigenvalues EBANDS = -2154.31397651
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51878681 eV
energy without entropy = -383.55728640 energy(sigma->0) = -383.53162001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.5994756E-05 (-0.3020562E-07)
number of electron 184.0000007 magnetization
augmentation part 6.1482993 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.84720791
-Hartree energ DENC = -21188.95030884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14178183
PAW double counting = 18930.74224124 -18786.26679584
entropy T*S EENTRO = 0.03849955
eigenvalues EBANDS = -2154.31312424
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51879280 eV
energy without entropy = -383.55729235 energy(sigma->0) = -383.53162599
--------------------------------------------------------------------------------------------------------
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 -57.6032 2 -57.5245 3 -57.9219 4 -57.7155 5 -57.6237
6 -58.0434 7 -93.1687 8 -93.4724 9 -93.2716 10 -92.9854
11 -92.9395 12 -93.2551 13 -93.6109 14 -93.3074 15 -93.0370
16 -93.2014 17 -79.4742 18 -79.9025 19 -80.4037 20 -80.1595
21 -79.5691 22 -79.9439 23 -80.5245 24 -80.3002 25 -72.1460
26 -72.3299 27 -72.4721 28 -72.1714 29 -72.7049 30 -72.3660
31 -41.7078 32 -41.6259 33 -43.5308 34 -41.3365 35 -41.2819
36 -41.3683 37 -41.7213 38 -41.7659 39 -41.6951 40 -44.7532
41 -44.5828 42 -40.0297 43 -39.9300 44 -39.9920 45 -39.9848
46 -39.8971 47 -39.9737 48 -43.0436 49 -43.0583 50 -43.1714
51 -43.1855 52 -41.8437 53 -41.7457 54 -43.6430 55 -41.4629
56 -41.4141 57 -41.4753 58 -41.8262 59 -41.8775 60 -41.8115
61 -44.8329 62 -44.7345 63 -40.0687 64 -40.0374 65 -40.1064
66 -40.0836 67 -40.1560 68 -40.1754 69 -43.4026 70 -43.3777
71 -43.0868 72 -43.1012
E-fermi : -5.3208 XC(G=0): -1.0397 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0838 2.00000
2 -24.9158 2.00000
3 -24.5188 2.00000
4 -24.4115 2.00000
5 -24.2758 2.00000
6 -24.1998 2.00000
7 -23.7473 2.00000
8 -23.6769 2.00000
9 -20.8881 2.00000
10 -20.6585 2.00000
11 -20.5267 2.00000
12 -20.4736 2.00000
13 -19.8123 2.00000
14 -19.7066 2.00000
15 -17.3410 2.00000
16 -17.2316 2.00000
17 -16.8530 2.00000
18 -16.7374 2.00000
19 -16.4441 2.00000
20 -16.3435 2.00000
21 -13.7613 2.00000
22 -13.7256 2.00000
23 -13.4772 2.00000
24 -13.3283 2.00000
25 -13.0383 2.00000
26 -12.9499 2.00000
27 -12.5532 2.00000
28 -12.4219 2.00000
29 -12.4119 2.00000
30 -12.3202 2.00000
31 -11.8423 2.00000
32 -11.7834 2.00000
33 -11.7453 2.00000
34 -11.5873 2.00000
35 -11.5024 2.00000
36 -11.4520 2.00000
37 -10.7390 2.00000
38 -10.6205 2.00000
39 -10.3324 2.00000
40 -10.2460 2.00000
41 -10.0601 2.00000
42 -9.9935 2.00000
43 -9.8960 2.00000
44 -9.8144 2.00000
45 -9.8103 2.00000
46 -9.7779 2.00000
47 -9.7191 2.00000
48 -9.6514 2.00000
49 -9.5576 2.00000
50 -9.5086 2.00000
51 -9.3777 2.00000
52 -9.3389 2.00000
53 -9.2701 2.00000
54 -9.1785 2.00000
55 -9.1641 2.00000
56 -9.1033 2.00000
57 -8.8553 2.00000
58 -8.7996 2.00000
59 -8.7670 2.00000
60 -8.7042 2.00000
61 -8.6483 2.00000
62 -8.4739 2.00000
63 -8.3342 2.00000
64 -8.2455 2.00000
65 -8.2363 2.00000
66 -8.1386 2.00000
67 -8.0401 2.00000
68 -8.0181 2.00000
69 -7.8681 2.00000
70 -7.7957 2.00000
71 -7.7508 2.00000
72 -7.5477 2.00000
73 -7.4967 2.00000
74 -7.4129 2.00000
75 -7.3310 2.00000
76 -7.2369 2.00000
77 -7.2058 2.00000
78 -7.1403 2.00000
79 -7.0763 2.00000
80 -7.0066 2.00000
81 -6.8855 2.00000
82 -6.8516 2.00000
83 -6.7246 2.00000
84 -6.6674 2.00000
85 -6.2869 2.00000
86 -6.2376 2.00000
87 -6.0542 2.00000
88 -6.0254 2.00001
89 -5.8751 2.00063
90 -5.5479 2.06815
91 -5.5045 2.02897
92 -5.4560 1.90223
93 -0.9498 -0.00000
94 -0.7291 -0.00000
95 -0.5668 -0.00000
96 -0.4581 -0.00000
97 -0.2856 -0.00000
98 -0.2795 -0.00000
99 -0.1204 -0.00000
100 -0.0441 -0.00000
101 0.0285 0.00000
102 0.1839 0.00000
103 0.2110 0.00000
104 0.2383 0.00000
105 0.2902 0.00000
106 0.3452 0.00000
107 0.4071 0.00000
108 0.4284 0.00000
109 0.4715 0.00000
110 0.4831 0.00000
111 0.5315 0.00000
112 0.5774 0.00000
113 0.6122 0.00000
114 0.6569 0.00000
115 0.7113 0.00000
116 0.7130 0.00000
117 0.7437 0.00000
118 0.7707 0.00000
119 0.8182 0.00000
120 0.8348 0.00000
121 0.8503 0.00000
122 0.8822 0.00000
123 0.9140 0.00000
124 0.9257 0.00000
125 0.9932 0.00000
126 1.0102 0.00000
127 1.0574 0.00000
128 1.0710 0.00000
129 1.0987 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 -18.665 -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
7.261 -3.077 0.016 -0.193 -0.117 0.002 -0.030 -0.018
-3.077 1.330 -0.011 0.155 0.085 -0.001 0.017 0.010
0.016 -0.011 1.593 -0.006 0.003 0.137 0.005 -0.006
-0.193 0.155 -0.006 1.599 -0.007 0.005 0.128 0.002
-0.117 0.085 0.003 -0.007 1.592 -0.006 0.002 0.128
0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-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 3061.92291 5546.94617 6243.96576 1026.11983 1063.84564 -904.83935
Hartree 5139.28892 7570.89536 8478.75767 799.49063 900.23898 -861.78823
E(xc) -724.04246 -723.56496 -724.08900 0.69389 0.39773 0.01310
Local -10182.13104-15079.99060-16727.35192 -1783.11236 -1951.08252 1779.10948
n-local -63.61413 -63.63287 -66.28685 0.25695 0.58480 1.03312
augment 10.07470 9.30122 11.92184 -2.13537 -0.59442 -0.49408
Kinetic 2734.30592 2716.34839 2758.87476 -41.41000 -13.13891 -12.98166
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4324392 -10.9345303 -11.4450045 -0.0964261 0.2513041 0.0523840
in kB -2.0351994 -1.9465618 -2.0374363 -0.0171657 0.0447371 0.0093254
external PRESSURE = -2.0063992 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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0.192E+02 0.336E+02 0.655E+02 -.227E+02 -.390E+02 -.687E+02 0.351E+01 0.542E+01 0.319E+01 -.128E-04 -.118E-04 0.185E-04
-.894E+02 -.244E+02 0.530E+02 0.961E+02 0.249E+02 -.556E+02 -.670E+01 -.555E+00 0.259E+01 0.553E-05 -.706E-05 0.347E-04
-.782E+02 0.417E+02 -.381E+02 0.827E+02 -.468E+02 0.401E+02 -.449E+01 0.521E+01 -.202E+01 -.199E-03 0.188E-03 -.102E-03
-.671E+02 -.728E+02 0.136E+02 0.707E+02 0.783E+02 -.163E+02 -.356E+01 -.556E+01 0.276E+01 -.170E-03 -.223E-03 0.800E-04
-----------------------------------------------------------------------------------------------
-.432E+02 0.223E+02 0.919E+02 0.853E-13 -.185E-12 0.242E-12 0.432E+02 -.224E+02 -.919E+02 0.351E-02 0.178E-02 0.587E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.64367 10.90904 6.33638 0.014783 0.005551 0.000499
11.02159 8.72968 8.53314 0.007438 0.000445 0.003479
13.77300 10.59942 6.17947 -0.031545 0.039586 0.005350
17.61519 6.74414 4.64160 0.007442 0.012083 0.000166
15.69423 7.58948 6.94580 0.023558 -0.026827 -0.023743
15.30960 4.75033 4.01837 0.007212 0.008093 0.002624
10.07252 10.24897 8.00222 -0.041597 -0.011383 -0.001039
12.30088 11.75139 6.27361 -0.022579 0.010004 0.008529
6.91503 9.92147 8.34232 -0.021382 -0.028658 0.008414
5.24445 8.25998 10.19147 0.001695 0.013796 -0.007422
6.79368 6.94685 7.85477 -0.013285 0.002477 -0.010409
17.47188 7.41547 6.39633 -0.016658 -0.043482 0.013481
17.13666 4.96240 4.37296 0.001363 -0.001169 0.000488
19.46322 9.81318 6.90149 0.012699 -0.027228 0.030141
19.18599 11.98583 8.96222 0.194766 0.075369 0.104926
18.28178 12.50792 6.11557 -0.039598 0.008825 0.243357
10.16975 11.45442 9.13120 0.009307 -0.006853 -0.003229
8.48497 9.80921 7.88318 0.032173 -0.001149 -0.004776
12.34884 12.63981 7.70004 0.007509 -0.005635 -0.004794
12.31052 12.76916 4.95680 -0.001722 0.014747 -0.002256
18.33069 6.43406 7.41671 0.009536 0.002173 -0.002498
18.15134 8.91627 6.47169 0.009331 0.027645 -0.008776
17.59511 4.18978 5.78704 -0.000864 -0.000649 -0.003189
18.02819 4.22250 3.17464 -0.007087 0.013826 0.004160
6.32554 8.34708 8.81381 0.004000 0.003621 0.000303
6.83024 7.19415 6.15052 0.000961 -0.013226 -0.000169
3.81925 9.22667 10.08376 -0.001237 -0.003623 0.008143
18.99834 11.43483 7.30749 -0.064082 -0.003992 -0.160974
18.61154 12.12702 4.47165 0.041554 -0.047134 -0.052909
20.77645 12.38205 9.50450 -0.081927 -0.010147 0.002011
10.63021 10.10038 5.58587 -0.001063 -0.000019 0.000815
9.89569 11.65248 6.00640 0.002052 -0.005555 0.001373
10.88335 12.09709 8.93536 0.000577 0.002948 0.000732
10.92196 7.90972 7.80566 -0.002500 -0.000814 0.001421
10.64134 8.36854 9.50069 -0.000329 -0.000763 -0.000022
12.09295 8.94922 8.65753 0.001270 -0.000964 0.000064
14.72644 11.15235 6.16785 -0.005068 0.003795 0.005866
13.73024 9.98758 5.26489 -0.013363 0.007758 -0.001058
13.80195 9.91618 7.04091 -0.021951 0.039049 -0.013035
13.10656 13.22591 7.85434 -0.004384 0.003324 -0.001067
13.16079 12.94534 4.52524 0.001183 0.004237 0.000516
6.74138 10.83438 9.51253 0.003239 0.003657 -0.002754
6.14929 10.45236 7.17686 0.002859 0.005301 -0.005024
4.85770 6.82606 10.31347 0.003911 -0.002333 0.003213
5.93552 8.74675 11.41999 0.001880 0.003989 0.002920
8.17145 6.51307 8.22841 0.001250 -0.001407 -0.003033
5.79966 5.87849 8.15889 0.000546 0.000780 0.001822
7.62323 7.67420 5.73143 -0.002232 0.001073 0.000527
5.97598 7.40748 5.64043 0.000890 0.002155 0.002739
3.81332 10.17840 10.44048 0.003020 0.001537 -0.001313
3.13905 9.10798 9.33730 0.000797 -0.000695 -0.000087
17.03272 7.37950 3.95246 -0.001440 0.001555 -0.004415
18.67501 6.84705 4.34776 0.001569 -0.000201 -0.000576
18.28415 5.49126 7.15446 0.001376 0.004792 -0.001567
15.12080 8.24897 6.27750 0.047081 -0.056802 0.018271
15.65778 8.01911 7.95858 0.000218 -0.001426 -0.000452
15.19062 6.61133 6.98156 0.006799 -0.006885 0.000399
15.02949 3.68826 3.94852 0.002809 -0.002522 0.002762
15.03268 5.23397 3.06773 -0.002764 -0.004605 0.004246
14.69692 5.20890 4.80927 0.002656 -0.006036 0.002981
17.67481 3.22285 5.75334 0.008214 0.000061 -0.001196
17.63192 4.14226 2.29383 -0.000218 0.001652 -0.003904
20.12340 9.23692 8.11113 -0.002762 0.004955 -0.009379
20.41520 9.80463 5.75180 -0.007873 0.006855 -0.005899
18.36764 13.23096 9.06420 -0.020916 -0.003966 -0.015371
18.70200 10.92751 9.89261 -0.017279 -0.009723 -0.023437
16.78975 12.48963 6.23805 0.004864 0.007463 -0.020736
18.78969 13.88342 6.39590 0.002136 -0.000905 -0.033204
18.12385 11.35211 4.02892 -0.024414 -0.011192 -0.029081
19.56199 12.19324 4.11451 0.019962 0.003858 -0.020050
21.41749 11.63898 9.77533 -0.020820 0.022341 -0.014260
21.28485 13.16511 9.09855 -0.013546 -0.023408 0.010362
-----------------------------------------------------------------------------------
total drift: -0.002034 -0.050744 0.021293
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5187928047 eV
energy without entropy= -383.5572923521 energy(sigma->0) = -383.53162599
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.194
4 0.672 1.491 0.013 2.176
5 0.672 1.505 0.017 2.195
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 4.200
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 91.91
total amount of memory used by VASP MPI-rank0 1508446. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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): 297.547
User time (sec): 293.505
System time (sec): 4.043
Elapsed time (sec): 297.676
Maximum memory used (kb): 2904036.
Average memory used (kb): N/A
Minor page faults: 239917
Major page faults: 0
Voluntary context switches: 3504