iterations/neb0_image03_iter28_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 02:26:47
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.353 0.550 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.366 0.441 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.457 0.535 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.589 0.332 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.525 0.374 0.463- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.512 0.233 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.334 0.517 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.408 0.593 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.229 0.501 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.173 0.418 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.225 0.352 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.584 0.366 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.573 0.243 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.651 0.486 0.460- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.642 0.595 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.611 0.621 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.337 0.577 0.609- 33 0.98 7 1.65
18 0.281 0.495 0.525- 9 1.64 7 1.65
19 0.410 0.637 0.513- 40 0.97 8 1.68
20 0.408 0.644 0.330- 41 0.97 8 1.66
21 0.613 0.317 0.495- 54 0.98 12 1.66
22 0.607 0.441 0.432- 14 1.65 12 1.65
23 0.588 0.205 0.386- 61 0.97 13 1.68
24 0.603 0.206 0.212- 62 0.97 13 1.67
25 0.209 0.422 0.587- 9 1.75 10 1.75 11 1.76
26 0.226 0.365 0.410- 48 1.02 49 1.02 11 1.72
27 0.125 0.466 0.672- 50 1.02 51 1.02 10 1.73
28 0.635 0.567 0.487- 14 1.73 16 1.75 15 1.76
29 0.622 0.601 0.299- 69 1.02 70 1.02 16 1.72
30 0.694 0.614 0.634- 72 1.02 71 1.02 15 1.72
31 0.353 0.510 0.372- 1 1.10
32 0.328 0.587 0.400- 1 1.10
33 0.361 0.610 0.595- 17 0.98
34 0.362 0.400 0.520- 2 1.10
35 0.353 0.423 0.633- 2 1.10
36 0.401 0.452 0.577- 2 1.10
37 0.489 0.562 0.411- 3 1.10
38 0.456 0.504 0.351- 3 1.10
39 0.458 0.501 0.469- 3 1.10
40 0.435 0.666 0.523- 19 0.97
41 0.437 0.652 0.301- 20 0.97
42 0.223 0.547 0.634- 9 1.49
43 0.203 0.527 0.478- 9 1.49
44 0.160 0.346 0.687- 10 1.49
45 0.196 0.442 0.761- 10 1.49
46 0.271 0.330 0.548- 11 1.49
47 0.191 0.299 0.544- 11 1.49
48 0.252 0.389 0.382- 26 1.02
49 0.197 0.375 0.376- 26 1.02
50 0.125 0.514 0.696- 27 1.02
51 0.103 0.460 0.622- 27 1.02
52 0.570 0.364 0.264- 4 1.10
53 0.624 0.338 0.290- 4 1.10
54 0.611 0.270 0.477- 21 0.98
55 0.506 0.407 0.419- 5 1.10
56 0.524 0.396 0.531- 5 1.10
57 0.508 0.326 0.466- 5 1.10
58 0.503 0.180 0.264- 6 1.10
59 0.503 0.257 0.205- 6 1.10
60 0.492 0.256 0.321- 6 1.10
61 0.591 0.156 0.384- 23 0.97
62 0.590 0.202 0.153- 24 0.97
63 0.673 0.457 0.541- 14 1.49
64 0.682 0.485 0.384- 14 1.49
65 0.614 0.657 0.604- 15 1.49
66 0.625 0.542 0.659- 15 1.49
67 0.561 0.620 0.416- 16 1.50
68 0.628 0.689 0.426- 16 1.49
69 0.606 0.563 0.269- 29 1.02
70 0.654 0.605 0.275- 29 1.02
71 0.716 0.577 0.652- 30 1.02
72 0.711 0.653 0.607- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.352986870 0.550226410 0.422168580
0.365560530 0.441226030 0.568673440
0.457222030 0.534934680 0.411659150
0.589010540 0.332403190 0.309701910
0.525017720 0.374491690 0.463357620
0.512133650 0.232710230 0.268168420
0.333945330 0.517215430 0.533263670
0.408176070 0.592516600 0.417938940
0.228706510 0.500855300 0.555867800
0.173003960 0.417865790 0.679122320
0.224602240 0.352153500 0.523324650
0.584261640 0.365890230 0.426739670
0.573021620 0.243340400 0.291700220
0.650610440 0.485804710 0.460358160
0.641552100 0.594569310 0.597738020
0.611132500 0.620538680 0.408445190
0.337201150 0.577486910 0.608518900
0.281005980 0.495328390 0.525225400
0.409836300 0.636712110 0.513176730
0.408492220 0.643514620 0.330264440
0.612976030 0.316882360 0.494718130
0.606845070 0.440982990 0.431698120
0.588159460 0.204719950 0.386087360
0.602695790 0.206233410 0.211873410
0.209048430 0.422145230 0.587316530
0.225814140 0.364684060 0.409771790
0.125498480 0.466200370 0.672021030
0.635064400 0.566866740 0.487363280
0.622282590 0.601147970 0.298868960
0.694386060 0.614439380 0.634363250
0.352560880 0.509775500 0.372155590
0.327994510 0.587296520 0.400182910
0.360967220 0.609652220 0.595413990
0.362228180 0.400230330 0.520175390
0.352908810 0.423154590 0.633183120
0.401277560 0.452198860 0.576915870
0.489040550 0.562496180 0.410994710
0.455797310 0.504272550 0.350741780
0.458105560 0.500815590 0.469140590
0.435026900 0.666159300 0.523375670
0.436846470 0.652100710 0.301395540
0.222923450 0.546501980 0.633885770
0.203184720 0.527423000 0.478152270
0.160134390 0.346149250 0.687337520
0.196060690 0.442186860 0.761007870
0.270529660 0.330414980 0.548189640
0.191481000 0.298716160 0.543645360
0.252290230 0.388520160 0.381759400
0.197348290 0.375246010 0.375708800
0.125316620 0.513809290 0.695723700
0.102820250 0.460205680 0.622289790
0.569598030 0.364212150 0.263785870
0.624339910 0.337571980 0.290121970
0.611331700 0.269755920 0.477222910
0.505991730 0.407446010 0.418661230
0.523743240 0.396079030 0.530808130
0.508203610 0.325617560 0.465699220
0.502880870 0.179572240 0.263578790
0.502840750 0.256854050 0.204818320
0.491745490 0.255565310 0.320998440
0.591092500 0.156414590 0.383747110
0.589557250 0.202353090 0.153082600
0.672642100 0.457071620 0.541032200
0.682301180 0.485434250 0.383674150
0.614038290 0.656633630 0.604227560
0.625179030 0.541505370 0.659313980
0.561395050 0.619882110 0.416034910
0.628164770 0.689368600 0.426302710
0.605778460 0.562894190 0.268615040
0.653894270 0.604850930 0.274509600
0.715720440 0.577204650 0.651928610
0.711300200 0.653426740 0.607052520
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)
0.35298687 0.55022641 0.42216858
0.36556053 0.44122603 0.56867344
0.45722203 0.53493468 0.41165915
0.58901054 0.33240319 0.30970191
0.52501772 0.37449169 0.46335762
0.51213365 0.23271023 0.26816842
0.33394533 0.51721543 0.53326367
0.40817607 0.59251660 0.41793894
0.22870651 0.50085530 0.55586780
0.17300396 0.41786579 0.67912232
0.22460224 0.35215350 0.52332465
0.58426164 0.36589023 0.42673967
0.57302162 0.24334040 0.29170022
0.65061044 0.48580471 0.46035816
0.64155210 0.59456931 0.59773802
0.61113250 0.62053868 0.40844519
0.33720115 0.57748691 0.60851890
0.28100598 0.49532839 0.52522540
0.40983630 0.63671211 0.51317673
0.40849222 0.64351462 0.33026444
0.61297603 0.31688236 0.49471813
0.60684507 0.44098299 0.43169812
0.58815946 0.20471995 0.38608736
0.60269579 0.20623341 0.21187341
0.20904843 0.42214523 0.58731653
0.22581414 0.36468406 0.40977179
0.12549848 0.46620037 0.67202103
0.63506440 0.56686674 0.48736328
0.62228259 0.60114797 0.29886896
0.69438606 0.61443938 0.63436325
0.35256088 0.50977550 0.37215559
0.32799451 0.58729652 0.40018291
0.36096722 0.60965222 0.59541399
0.36222818 0.40023033 0.52017539
0.35290881 0.42315459 0.63318312
0.40127756 0.45219886 0.57691587
0.48904055 0.56249618 0.41099471
0.45579731 0.50427255 0.35074178
0.45810556 0.50081559 0.46914059
0.43502690 0.66615930 0.52337567
0.43684647 0.65210071 0.30139554
0.22292345 0.54650198 0.63388577
0.20318472 0.52742300 0.47815227
0.16013439 0.34614925 0.68733752
0.19606069 0.44218686 0.76100787
0.27052966 0.33041498 0.54818964
0.19148100 0.29871616 0.54364536
0.25229023 0.38852016 0.38175940
0.19734829 0.37524601 0.37570880
0.12531662 0.51380929 0.69572370
0.10282025 0.46020568 0.62228979
0.56959803 0.36421215 0.26378587
0.62433991 0.33757198 0.29012197
0.61133170 0.26975592 0.47722291
0.50599173 0.40744601 0.41866123
0.52374324 0.39607903 0.53080813
0.50820361 0.32561756 0.46569922
0.50288087 0.17957224 0.26357879
0.50284075 0.25685405 0.20481832
0.49174549 0.25556531 0.32099844
0.59109250 0.15641459 0.38374711
0.58955725 0.20235309 0.15308260
0.67264210 0.45707162 0.54103220
0.68230118 0.48543425 0.38367415
0.61403829 0.65663363 0.60422756
0.62517903 0.54150537 0.65931398
0.56139505 0.61988211 0.41603491
0.62816477 0.68936860 0.42630271
0.60577846 0.56289419 0.26861504
0.65389427 0.60485093 0.27450960
0.71572044 0.57720465 0.65192861
0.71130020 0.65342674 0.60705252
position of ions in cartesian coordinates (Angst):
10.58960610 11.00452820 6.33252870
10.96681590 8.82452060 8.53010160
13.71666090 10.69869360 6.17488725
17.67031620 6.64806380 4.64552865
15.75053160 7.48983380 6.95036430
15.36400950 4.65420460 4.02252630
10.01835990 10.34430860 7.99895505
12.24528210 11.85033200 6.26908410
6.86119530 10.01710600 8.33801700
5.19011880 8.35731580 10.18683480
6.73806720 7.04307000 7.84986975
17.52784920 7.31780460 6.40109505
17.19064860 4.86680800 4.37550330
19.51831320 9.71609420 6.90537240
19.24656300 11.89138620 8.96607030
18.33397500 12.41077360 6.12667785
10.11603450 11.54973820 9.12778350
8.43017940 9.90656780 7.87838100
12.29508900 12.73424220 7.69765095
12.25476660 12.87029240 4.95396660
18.38928090 6.33764720 7.42077195
18.20535210 8.81965980 6.47547180
17.64478380 4.09439900 5.79131040
18.08087370 4.12466820 3.17810115
6.27145290 8.44290460 8.80974795
6.77442420 7.29368120 6.14657685
3.76495440 9.32400740 10.08031545
19.05193200 11.33733480 7.31044920
18.66847770 12.02295940 4.48303440
20.83158180 12.28878760 9.51544875
10.57682640 10.19551000 5.58233385
9.83983530 11.74593040 6.00274365
10.82901660 12.19304440 8.93120985
10.86684540 8.00460660 7.80263085
10.58726430 8.46309180 9.49774680
12.03832680 9.04397720 8.65373805
14.67121650 11.24992360 6.16492065
13.67391930 10.08545100 5.26112670
13.74316680 10.01631180 7.03710885
13.05080700 13.32318600 7.85063505
13.10539410 13.04201420 4.52093310
6.68770350 10.93003960 9.50828655
6.09554160 10.54846000 7.17228405
4.80403170 6.92298500 10.31006280
5.88182070 8.84373720 11.41511805
8.11588980 6.60829960 8.22284460
5.74443000 5.97432320 8.15468040
7.56870690 7.77040320 5.72639100
5.92044870 7.50492020 5.63563200
3.75949860 10.27618580 10.43585550
3.08460750 9.20411360 9.33434685
17.08794090 7.28424300 3.95678805
18.73019730 6.75143960 4.35182955
18.33995100 5.39511840 7.15834365
15.17975190 8.14892020 6.27991845
15.71229720 7.92158060 7.96212195
15.24610830 6.51235120 6.98548830
15.08642610 3.59144480 3.95368185
15.08522250 5.13708100 3.07227480
14.75236470 5.11130620 4.81497660
17.73277500 3.12829180 5.75620665
17.68671750 4.04706180 2.29623900
20.17926300 9.14143240 8.11548300
20.46903540 9.70868500 5.75511225
18.42114870 13.13267260 9.06341340
18.75537090 10.83010740 9.88970970
16.84185150 12.39764220 6.24052365
18.84494310 13.78737200 6.39454065
18.17335380 11.25788380 4.02922560
19.61682810 12.09701860 4.11764400
21.47161320 11.54409300 9.77892915
21.33900600 13.06853480 9.10578780
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 1508470. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2397
Maximum index for augmentation-charges 4256 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) : 0.1618507E+04 (-0.4227585E+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 = 14650.64299821
-Hartree energ DENC = -20168.93639704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68990878
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02730918
eigenvalues EBANDS = -932.71187307
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.50727988 eV
energy without entropy = 1618.53458906 energy(sigma->0) = 1618.51638294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320870E+04 (-0.1243620E+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 = 14650.64299821
-Hartree energ DENC = -20168.93639704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68990878
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05066637
eigenvalues EBANDS = -2253.66026979
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.63685871 eV
energy without entropy = 297.58619233 energy(sigma->0) = 297.61996992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.6603733E+03 (-0.6572416E+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 = 14650.64299821
-Hartree energ DENC = -20168.93639704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68990878
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02239454
eigenvalues EBANDS = -2914.00534211
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.73648543 eV
energy without entropy = -362.75887998 energy(sigma->0) = -362.74395028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7091597E+02 (-0.7065842E+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 = 14650.64299821
-Hartree energ DENC = -20168.93639704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68990878
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03043215
eigenvalues EBANDS = -2984.92934961
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.65245533 eV
energy without entropy = -433.68288748 energy(sigma->0) = -433.66259938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1509066E+01 (-0.1506922E+01)
number of electron 183.9999962 magnetization
augmentation part 8.2960676 magnetization
Broyden mixing:
rms(total) = 0.42669E+01 rms(broyden)= 0.42643E+01
rms(prec ) = 0.44272E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.64299821
-Hartree energ DENC = -20168.93639704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68990878
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03060999
eigenvalues EBANDS = -2986.43859296
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.16152084 eV
energy without entropy = -435.19213083 energy(sigma->0) = -435.17172417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4605841E+02 (-0.1507446E+02)
number of electron 183.9999963 magnetization
augmentation part 6.3956668 magnetization
Broyden mixing:
rms(total) = 0.20827E+01 rms(broyden)= 0.20819E+01
rms(prec ) = 0.21206E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1488
1.1488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.64299821
-Hartree energ DENC = -20595.77355593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.04078623
PAW double counting = 10128.19148993 -9982.71242064
entropy T*S EENTRO = 0.04371443
eigenvalues EBANDS = -2533.77782542
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10310761 eV
energy without entropy = -389.14682204 energy(sigma->0) = -389.11767909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3504262E+01 (-0.1241500E+01)
number of electron 183.9999962 magnetization
augmentation part 6.1020788 magnetization
Broyden mixing:
rms(total) = 0.10435E+01 rms(broyden)= 0.10433E+01
rms(prec ) = 0.10688E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
1.2877 1.2877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.64299821
-Hartree energ DENC = -20735.75367060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.24392051
PAW double counting = 15031.07682036 -14886.31433687
entropy T*S EENTRO = 0.04549851
eigenvalues EBANDS = -2397.78178104
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59884533 eV
energy without entropy = -385.64434383 energy(sigma->0) = -385.61401149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1435660E+01 (-0.2798453E+00)
number of electron 183.9999963 magnetization
augmentation part 6.1982937 magnetization
Broyden mixing:
rms(total) = 0.43530E+00 rms(broyden)= 0.43521E+00
rms(prec ) = 0.45411E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4578
2.2369 1.0682 1.0682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.64299821
-Hartree energ DENC = -20806.26755645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.23842468
PAW double counting = 17256.56877949 -17112.01521508
entropy T*S EENTRO = 0.02806664
eigenvalues EBANDS = -2329.60038875
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16318567 eV
energy without entropy = -384.19125231 energy(sigma->0) = -384.17254121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5531296E+00 (-0.1018843E+00)
number of electron 183.9999963 magnetization
augmentation part 6.1709556 magnetization
Broyden mixing:
rms(total) = 0.11126E+00 rms(broyden)= 0.11110E+00
rms(prec ) = 0.13096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3450
2.3024 1.1252 0.9762 0.9762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.64299821
-Hartree energ DENC = -20885.00889564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.32797268
PAW double counting = 18896.89067205 -18752.63103838
entropy T*S EENTRO = 0.01854992
eigenvalues EBANDS = -2254.09202050
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61005607 eV
energy without entropy = -383.62860599 energy(sigma->0) = -383.61623938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.8104895E-01 (-0.1582862E-01)
number of electron 183.9999963 magnetization
augmentation part 6.1586590 magnetization
Broyden mixing:
rms(total) = 0.77588E-01 rms(broyden)= 0.77484E-01
rms(prec ) = 0.93431E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2688
2.2387 1.3648 1.0229 1.0229 0.6946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.64299821
-Hartree energ DENC = -20905.13374198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.96578745
PAW double counting = 19021.93636219 -18877.65154566
entropy T*S EENTRO = 0.04115810
eigenvalues EBANDS = -2234.57173103
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52900712 eV
energy without entropy = -383.57016523 energy(sigma->0) = -383.54272649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2304169E-01 (-0.3282455E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1561266 magnetization
Broyden mixing:
rms(total) = 0.53489E-01 rms(broyden)= 0.53454E-01
rms(prec ) = 0.69172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3762
2.1373 2.1373 1.1736 1.1736 0.9775 0.6580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.64299821
-Hartree energ DENC = -20917.56080594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.19412600
PAW double counting = 19002.27157753 -18857.93053931
entropy T*S EENTRO = 0.04343749
eigenvalues EBANDS = -2222.40846501
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50596543 eV
energy without entropy = -383.54940292 energy(sigma->0) = -383.52044460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1637598E-01 (-0.1277783E-01)
number of electron 183.9999963 magnetization
augmentation part 6.1553798 magnetization
Broyden mixing:
rms(total) = 0.47434E-01 rms(broyden)= 0.47319E-01
rms(prec ) = 0.57882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2959
2.2151 2.2151 1.1879 1.1879 1.0082 0.7887 0.4685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.64299821
-Hartree energ DENC = -20940.07731809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62488363
PAW double counting = 18990.16436559 -18845.74764097
entropy T*S EENTRO = 0.04100874
eigenvalues EBANDS = -2200.37959214
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48958945 eV
energy without entropy = -383.53059819 energy(sigma->0) = -383.50325903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.7042072E-02 (-0.8538059E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1532459 magnetization
Broyden mixing:
rms(total) = 0.38486E-01 rms(broyden)= 0.38474E-01
rms(prec ) = 0.48286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3350
2.5241 2.5241 1.1265 1.1265 0.9056 0.9056 0.8830 0.6850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.64299821
-Hartree energ DENC = -20947.26294355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.75998969
PAW double counting = 18991.84228394 -18847.41673847
entropy T*S EENTRO = 0.04432731
eigenvalues EBANDS = -2193.33417011
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48254738 eV
energy without entropy = -383.52687469 energy(sigma->0) = -383.49732315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.6382861E-02 (-0.9762592E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1503765 magnetization
Broyden mixing:
rms(total) = 0.69379E-01 rms(broyden)= 0.69054E-01
rms(prec ) = 0.78911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2856
2.8280 2.6973 1.0140 1.0140 1.0895 1.0895 0.8762 0.4812 0.4812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.64299821
-Hartree energ DENC = -20959.28931850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92843051
PAW double counting = 18968.96282925 -18824.51020526
entropy T*S EENTRO = 0.04298640
eigenvalues EBANDS = -2181.50835643
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48893024 eV
energy without entropy = -383.53191664 energy(sigma->0) = -383.50325904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.3827843E-02 (-0.5993233E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1507808 magnetization
Broyden mixing:
rms(total) = 0.21572E-01 rms(broyden)= 0.21172E-01
rms(prec ) = 0.26992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2292
3.0168 2.5651 1.0132 1.0132 1.1303 1.1303 1.0259 0.4779 0.4779 0.4417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.64299821
-Hartree energ DENC = -20964.68469429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99707773
PAW double counting = 18953.71492952 -18809.24860263
entropy T*S EENTRO = 0.04254246
eigenvalues EBANDS = -2176.19105899
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48510240 eV
energy without entropy = -383.52764486 energy(sigma->0) = -383.49928322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6353626E-02 (-0.1023627E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1500349 magnetization
Broyden mixing:
rms(total) = 0.15353E-01 rms(broyden)= 0.15268E-01
rms(prec ) = 0.20537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2303
3.1581 2.5128 1.1898 1.1898 1.0801 1.0801 1.0002 1.0002 0.4566 0.4566
0.4083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.64299821
-Hartree energ DENC = -20968.15446757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03626353
PAW double counting = 18952.91503205 -18808.44907263
entropy T*S EENTRO = 0.04240576
eigenvalues EBANDS = -2172.76632096
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49145602 eV
energy without entropy = -383.53386178 energy(sigma->0) = -383.50559127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.8587613E-02 (-0.5082251E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1494689 magnetization
Broyden mixing:
rms(total) = 0.12023E-01 rms(broyden)= 0.11989E-01
rms(prec ) = 0.16425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3340
4.0641 2.4825 1.8190 1.3432 1.0061 1.0061 1.0551 1.0551 0.9076 0.4453
0.4453 0.3786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.64299821
-Hartree energ DENC = -20972.93987481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07975239
PAW double counting = 18949.99705441 -18805.53114527
entropy T*S EENTRO = 0.04137232
eigenvalues EBANDS = -2168.03190648
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50004364 eV
energy without entropy = -383.54141595 energy(sigma->0) = -383.51383441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1246910E-01 (-0.5396162E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1493695 magnetization
Broyden mixing:
rms(total) = 0.88057E-02 rms(broyden)= 0.87806E-02
rms(prec ) = 0.11084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3949
4.8101 2.4981 2.2041 1.0276 1.0276 1.0694 1.0694 1.1499 1.1499 0.8652
0.4495 0.4495 0.3638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.64299821
-Hartree energ DENC = -20981.22961823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13844337
PAW double counting = 18936.47781550 -18792.00613892
entropy T*S EENTRO = 0.04080660
eigenvalues EBANDS = -2159.81852485
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51251274 eV
energy without entropy = -383.55331934 energy(sigma->0) = -383.52611494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7970247E-02 (-0.1858500E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1492043 magnetization
Broyden mixing:
rms(total) = 0.71441E-02 rms(broyden)= 0.71422E-02
rms(prec ) = 0.86446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4126
5.3593 2.4235 2.4235 1.0073 1.0073 1.2602 1.2602 1.0857 1.0857 0.8904
0.7099 0.4481 0.4481 0.3672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.64299821
-Hartree energ DENC = -20984.65729862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15512387
PAW double counting = 18934.10827948 -18789.63681542
entropy T*S EENTRO = 0.04035537
eigenvalues EBANDS = -2156.41483147
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52048298 eV
energy without entropy = -383.56083835 energy(sigma->0) = -383.53393477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6350358E-02 (-0.3603576E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1491112 magnetization
Broyden mixing:
rms(total) = 0.37802E-02 rms(broyden)= 0.37470E-02
rms(prec ) = 0.46598E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5156
6.2992 2.8796 2.4727 1.5273 1.5273 0.9663 0.9663 1.1850 0.9968 0.9968
0.8251 0.8251 0.4492 0.4492 0.3676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.64299821
-Hartree energ DENC = -20986.04570544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15204950
PAW double counting = 18936.44960093 -18791.97787901
entropy T*S EENTRO = 0.04049860
eigenvalues EBANDS = -2155.03010172
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52683334 eV
energy without entropy = -383.56733194 energy(sigma->0) = -383.54033288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6286089E-02 (-0.3664838E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1491731 magnetization
Broyden mixing:
rms(total) = 0.43830E-02 rms(broyden)= 0.43675E-02
rms(prec ) = 0.50848E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5655
7.0141 3.1616 2.3008 1.9346 1.3307 1.3307 0.9799 0.9799 1.0885 1.0885
0.9112 0.8316 0.8316 0.4486 0.4486 0.3671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.64299821
-Hartree energ DENC = -20987.10547176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14459774
PAW double counting = 18941.02208637 -18796.54971359
entropy T*S EENTRO = 0.04043599
eigenvalues EBANDS = -2153.96975798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53311943 eV
energy without entropy = -383.57355542 energy(sigma->0) = -383.54659809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3230276E-02 (-0.1913201E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1492268 magnetization
Broyden mixing:
rms(total) = 0.29544E-02 rms(broyden)= 0.29532E-02
rms(prec ) = 0.33965E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6061
7.2000 3.5172 2.3722 2.0046 2.0046 0.9640 0.9640 1.1652 1.1652 1.1031
0.9953 0.9953 0.7943 0.7943 0.4486 0.4486 0.3672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.64299821
-Hartree energ DENC = -20987.36106178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13736690
PAW double counting = 18942.34785558 -18797.87457357
entropy T*S EENTRO = 0.04018773
eigenvalues EBANDS = -2153.71082837
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53634971 eV
energy without entropy = -383.57653743 energy(sigma->0) = -383.54974562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.2117186E-02 (-0.1235413E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1489472 magnetization
Broyden mixing:
rms(total) = 0.34405E-02 rms(broyden)= 0.34156E-02
rms(prec ) = 0.38530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6359
7.7086 3.8919 2.1553 2.0547 2.0547 1.4530 1.1951 1.1951 0.9803 0.9803
1.0159 1.0159 0.8399 0.8399 0.8001 0.4487 0.4487 0.3672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.64299821
-Hartree energ DENC = -20987.48396457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13517108
PAW double counting = 18944.12634860 -18799.65340873
entropy T*S EENTRO = 0.03982936
eigenvalues EBANDS = -2153.58714644
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53846689 eV
energy without entropy = -383.57829625 energy(sigma->0) = -383.55174335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.8202773E-03 (-0.5081962E-05)
number of electron 183.9999963 magnetization
augmentation part 6.1489745 magnetization
Broyden mixing:
rms(total) = 0.15914E-02 rms(broyden)= 0.15897E-02
rms(prec ) = 0.18030E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6666
7.9218 4.1739 2.4490 2.4490 1.7466 1.7466 0.9923 0.9923 1.1494 1.1494
1.0417 1.0417 0.9240 0.9240 0.8969 0.8022 0.4487 0.4487 0.3672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.64299821
-Hartree energ DENC = -20987.52361668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13264441
PAW double counting = 18943.65902484 -18799.18591206
entropy T*S EENTRO = 0.03991189
eigenvalues EBANDS = -2153.54604337
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53928717 eV
energy without entropy = -383.57919906 energy(sigma->0) = -383.55259113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4827046E-03 (-0.2029570E-05)
number of electron 183.9999963 magnetization
augmentation part 6.1489974 magnetization
Broyden mixing:
rms(total) = 0.75497E-03 rms(broyden)= 0.74116E-03
rms(prec ) = 0.86484E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7182
8.2692 4.9583 2.6118 2.6118 1.7666 1.7666 1.2623 1.2623 0.9867 0.9867
1.0662 1.0662 1.0885 0.8809 0.8809 0.8289 0.8055 0.4487 0.4487 0.3672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.64299821
-Hartree energ DENC = -20987.51738566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13155740
PAW double counting = 18943.29453353 -18798.82138283
entropy T*S EENTRO = 0.03996425
eigenvalues EBANDS = -2153.55176038
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53976987 eV
energy without entropy = -383.57973413 energy(sigma->0) = -383.55309129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3663452E-03 (-0.2224068E-05)
number of electron 183.9999963 magnetization
augmentation part 6.1489839 magnetization
Broyden mixing:
rms(total) = 0.49615E-03 rms(broyden)= 0.49334E-03
rms(prec ) = 0.58922E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7236
8.4978 5.1540 2.7257 2.5356 1.8644 1.8644 0.9990 0.9990 1.2596 1.2009
1.2009 1.0927 1.0927 0.9384 0.9384 0.8577 0.8577 0.8518 0.4487 0.4487
0.3672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.64299821
-Hartree energ DENC = -20987.52246729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13110862
PAW double counting = 18942.71626206 -18798.24317105
entropy T*S EENTRO = 0.03989599
eigenvalues EBANDS = -2153.54646836
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54013622 eV
energy without entropy = -383.58003221 energy(sigma->0) = -383.55343488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1265096E-03 (-0.7206476E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1489773 magnetization
Broyden mixing:
rms(total) = 0.34219E-03 rms(broyden)= 0.34169E-03
rms(prec ) = 0.39361E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7233
8.6180 5.3008 2.7543 2.5771 2.0644 2.0644 1.2457 1.2457 0.9865 0.9865
1.2213 1.1614 1.1614 0.9798 0.9798 0.8826 0.8826 0.7900 0.7461 0.4487
0.4487 0.3672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.64299821
-Hartree energ DENC = -20987.53587467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13163494
PAW double counting = 18942.57878382 -18798.10578755
entropy T*S EENTRO = 0.03989799
eigenvalues EBANDS = -2153.53362106
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54026273 eV
energy without entropy = -383.58016072 energy(sigma->0) = -383.55356206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.7625323E-04 (-0.2219529E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1489732 magnetization
Broyden mixing:
rms(total) = 0.30729E-03 rms(broyden)= 0.30553E-03
rms(prec ) = 0.34663E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7568
8.8825 5.5686 3.1614 2.5234 2.0517 2.0517 1.6140 1.6140 0.9892 0.9892
1.1581 1.1581 0.9684 0.9684 0.9789 0.9789 0.9233 0.8831 0.8831 0.7946
0.4487 0.4487 0.3672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.64299821
-Hartree energ DENC = -20987.53107938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13163384
PAW double counting = 18942.43076679 -18797.95779035
entropy T*S EENTRO = 0.03990928
eigenvalues EBANDS = -2153.53848297
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54033898 eV
energy without entropy = -383.58024826 energy(sigma->0) = -383.55364208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.5094918E-04 (-0.2053834E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1489808 magnetization
Broyden mixing:
rms(total) = 0.15566E-03 rms(broyden)= 0.15550E-03
rms(prec ) = 0.18457E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7876
8.9725 5.9918 3.5241 2.3044 2.3044 2.0604 2.0604 1.3016 1.3016 0.9970
0.9970 1.0869 1.0869 1.1084 1.1084 1.0161 1.0161 0.8941 0.8941 0.8056
0.8056 0.4487 0.4487 0.3672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.64299821
-Hartree energ DENC = -20987.51867141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13145951
PAW double counting = 18942.35190265 -18797.87886129
entropy T*S EENTRO = 0.03989171
eigenvalues EBANDS = -2153.55081491
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54038993 eV
energy without entropy = -383.58028164 energy(sigma->0) = -383.55368717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2680560E-04 (-0.1237314E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1489871 magnetization
Broyden mixing:
rms(total) = 0.89940E-04 rms(broyden)= 0.89480E-04
rms(prec ) = 0.10223E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8101
9.1103 6.1178 3.8281 2.4191 2.4191 2.0591 2.0591 1.6121 1.6121 0.9984
0.9984 1.0520 1.0520 1.1205 1.1205 1.0793 0.9175 0.9175 0.9035 0.9035
0.9007 0.7871 0.4487 0.4487 0.3672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.64299821
-Hartree energ DENC = -20987.50911276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13143928
PAW double counting = 18942.42673977 -18797.95368677
entropy T*S EENTRO = 0.03987645
eigenvalues EBANDS = -2153.56037651
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54041674 eV
energy without entropy = -383.58029318 energy(sigma->0) = -383.55370889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1210026E-04 (-0.5442467E-07)
number of electron 183.9999963 magnetization
augmentation part 6.1489907 magnetization
Broyden mixing:
rms(total) = 0.80544E-04 rms(broyden)= 0.80508E-04
rms(prec ) = 0.88526E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8305
9.1457 6.4634 4.1020 2.5303 2.5303 2.1118 2.1118 1.9432 1.3270 1.3270
0.9996 0.9996 1.0998 1.0998 1.1258 1.1258 0.3672 0.4487 0.4487 0.9375
0.9375 0.9190 0.9190 0.9477 0.8124 0.8124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.64299821
-Hartree energ DENC = -20987.50416539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13139009
PAW double counting = 18942.43636315 -18797.96330804
entropy T*S EENTRO = 0.03987312
eigenvalues EBANDS = -2153.56528557
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54042884 eV
energy without entropy = -383.58030196 energy(sigma->0) = -383.55371988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.8182564E-05 (-0.3244723E-07)
number of electron 183.9999963 magnetization
augmentation part 6.1489907 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.64299821
-Hartree energ DENC = -20987.49889624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13136376
PAW double counting = 18942.49245750 -18798.01941049
entropy T*S EENTRO = 0.03987322
eigenvalues EBANDS = -2153.57052857
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54043702 eV
energy without entropy = -383.58031024 energy(sigma->0) = -383.55372809
--------------------------------------------------------------------------------------------------------
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 -57.6044 2 -57.5286 3 -57.9144 4 -57.7043 5 -57.6248
6 -58.0318 7 -93.1750 8 -93.4725 9 -93.2802 10 -92.9970
11 -92.9539 12 -93.2438 13 -93.6010 14 -93.2874 15 -93.0243
16 -93.1581 17 -79.4788 18 -79.9133 19 -80.4088 20 -80.1645
21 -79.5619 22 -79.9220 23 -80.5143 24 -80.2980 25 -72.1632
26 -72.3482 27 -72.4880 28 -72.1450 29 -72.6324 30 -72.3834
31 -41.7084 32 -41.6280 33 -43.5322 34 -41.3396 35 -41.2870
36 -41.3702 37 -41.7083 38 -41.7431 39 -41.6839 40 -44.7586
41 -44.5880 42 -40.0388 43 -39.9361 44 -40.0015 45 -39.9937
46 -39.9082 47 -39.9882 48 -43.0613 49 -43.0776 50 -43.1842
51 -43.2014 52 -41.8298 53 -41.7331 54 -43.6373 55 -41.4598
56 -41.4019 57 -41.4722 58 -41.8178 59 -41.8691 60 -41.8015
61 -44.8256 62 -44.7343 63 -40.0563 64 -40.0119 65 -40.0909
66 -40.0559 67 -40.1248 68 -40.1403 69 -43.3268 70 -43.3002
71 -43.1157 72 -43.1307
E-fermi : -5.3375 XC(G=0): -1.0396 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0763 2.00000
2 -24.9219 2.00000
3 -24.5149 2.00000
4 -24.4175 2.00000
5 -24.2608 2.00000
6 -24.2083 2.00000
7 -23.7329 2.00000
8 -23.6842 2.00000
9 -20.8125 2.00000
10 -20.6747 2.00000
11 -20.5458 2.00000
12 -20.4903 2.00000
13 -19.7948 2.00000
14 -19.7238 2.00000
15 -17.3295 2.00000
16 -17.2224 2.00000
17 -16.8384 2.00000
18 -16.7358 2.00000
19 -16.4368 2.00000
20 -16.3480 2.00000
21 -13.7452 2.00000
22 -13.7333 2.00000
23 -13.4650 2.00000
24 -13.3329 2.00000
25 -13.0103 2.00000
26 -12.9654 2.00000
27 -12.5496 2.00000
28 -12.4163 2.00000
29 -12.4090 2.00000
30 -12.3294 2.00000
31 -11.8229 2.00000
32 -11.7547 2.00000
33 -11.7145 2.00000
34 -11.6024 2.00000
35 -11.5248 2.00000
36 -11.4740 2.00000
37 -10.7209 2.00000
38 -10.6308 2.00000
39 -10.3181 2.00000
40 -10.2286 2.00000
41 -10.0421 2.00000
42 -9.9864 2.00000
43 -9.8858 2.00000
44 -9.8108 2.00000
45 -9.8009 2.00000
46 -9.7814 2.00000
47 -9.7093 2.00000
48 -9.6326 2.00000
49 -9.5515 2.00000
50 -9.4979 2.00000
51 -9.3754 2.00000
52 -9.3367 2.00000
53 -9.2767 2.00000
54 -9.1786 2.00000
55 -9.1682 2.00000
56 -9.1069 2.00000
57 -8.8431 2.00000
58 -8.8085 2.00000
59 -8.7546 2.00000
60 -8.7057 2.00000
61 -8.6329 2.00000
62 -8.4847 2.00000
63 -8.3182 2.00000
64 -8.2572 2.00000
65 -8.2231 2.00000
66 -8.1450 2.00000
67 -8.0321 2.00000
68 -8.0229 2.00000
69 -7.8599 2.00000
70 -7.7901 2.00000
71 -7.7371 2.00000
72 -7.5581 2.00000
73 -7.4841 2.00000
74 -7.3965 2.00000
75 -7.3226 2.00000
76 -7.2469 2.00000
77 -7.2095 2.00000
78 -7.1269 2.00000
79 -7.0852 2.00000
80 -7.0142 2.00000
81 -6.8815 2.00000
82 -6.8426 2.00000
83 -6.7258 2.00000
84 -6.6646 2.00000
85 -6.2592 2.00000
86 -6.2499 2.00000
87 -6.0457 2.00001
88 -6.0301 2.00001
89 -5.8068 2.00448
90 -5.5630 2.06758
91 -5.5214 2.02931
92 -5.4717 1.89861
93 -0.9401 -0.00000
94 -0.7320 -0.00000
95 -0.5452 -0.00000
96 -0.4648 -0.00000
97 -0.2896 -0.00000
98 -0.2746 -0.00000
99 -0.1154 -0.00000
100 -0.0498 -0.00000
101 0.0339 0.00000
102 0.1940 0.00000
103 0.2168 0.00000
104 0.2420 0.00000
105 0.2917 0.00000
106 0.3496 0.00000
107 0.4057 0.00000
108 0.4292 0.00000
109 0.4711 0.00000
110 0.4801 0.00000
111 0.5282 0.00000
112 0.5815 0.00000
113 0.6066 0.00000
114 0.6625 0.00000
115 0.7121 0.00000
116 0.7146 0.00000
117 0.7430 0.00000
118 0.7735 0.00000
119 0.8168 0.00000
120 0.8343 0.00000
121 0.8519 0.00000
122 0.8791 0.00000
123 0.9183 0.00000
124 0.9243 0.00000
125 0.9947 0.00000
126 1.0150 0.00000
127 1.0646 0.00000
128 1.0712 0.00000
129 1.0897 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 8.441
-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 8.441 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.265 -3.079 0.017 -0.192 -0.116 0.002 -0.030 -0.018
-3.079 1.331 -0.012 0.155 0.084 -0.001 0.017 0.010
0.017 -0.012 1.592 -0.005 0.003 0.136 0.005 -0.006
-0.192 0.155 -0.005 1.599 -0.007 0.005 0.128 0.002
-0.116 0.084 0.003 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.136 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 3040.99969 5493.40984 6116.22104 998.12497 1052.59603 -875.36180
Hartree 5122.28692 7517.79023 8347.41791 769.44981 889.23070 -834.15050
E(xc) -724.04992 -723.58631 -724.06547 0.71122 0.40452 0.00837
Local -10144.20208-14973.62940-16467.96647 -1725.26657 -1928.81418 1721.93923
n-local -63.45685 -63.59701 -66.47990 0.25312 0.52425 1.13022
augment 10.07762 9.31632 11.91978 -2.12053 -0.59424 -0.49495
Kinetic 2734.22108 2716.56154 2758.76527 -41.21795 -13.21385 -12.99135
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3607878 -10.9720523 -11.4250971 -0.0659308 0.1332392 0.0792171
in kB -2.0224441 -1.9532415 -2.0338924 -0.0117370 0.0237192 0.0141022
external PRESSURE = -2.0031927 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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0.882E+02 0.403E+02 -.647E+02 -.852E+02 -.404E+02 0.638E+02 -.302E+01 0.130E+00 0.833E+00 -.103E-03 -.929E-04 0.346E-04
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0.412E+02 -.194E+02 0.295E+02 -.440E+02 0.227E+02 -.327E+02 0.282E+01 -.324E+01 0.324E+01 -.273E-04 -.480E-05 -.858E-05
0.149E+02 -.950E+01 -.736E+02 -.151E+02 0.116E+02 0.785E+02 0.202E+00 -.211E+01 -.495E+01 -.284E-04 -.202E-04 0.236E-04
0.462E+02 0.605E+02 -.201E+02 -.487E+02 -.652E+02 0.203E+02 0.249E+01 0.474E+01 -.227E+00 -.190E-04 -.184E-04 0.185E-04
0.374E+02 0.753E+02 0.156E+02 -.389E+02 -.804E+02 -.159E+02 0.141E+01 0.519E+01 0.334E+00 0.109E-04 0.395E-04 0.110E-04
0.365E+02 -.807E+01 0.674E+02 -.379E+02 0.104E+02 -.720E+02 0.142E+01 -.233E+01 0.459E+01 0.206E-05 0.132E-05 0.282E-04
0.585E+02 0.244E+01 -.244E+02 -.616E+02 -.226E+00 0.283E+02 0.304E+01 -.222E+01 -.387E+01 0.608E-05 -.369E-05 -.884E-05
-.220E+02 0.126E+03 -.137E+02 0.229E+02 -.134E+03 0.136E+02 -.840E+00 0.825E+01 0.102E+00 -.319E-05 0.164E-04 0.233E-04
0.162E+02 0.295E+02 0.111E+03 -.193E+02 -.303E+02 -.119E+03 0.316E+01 0.788E+00 0.764E+01 0.234E-04 0.494E-05 0.637E-04
-.562E+02 0.216E+02 -.397E+02 0.576E+02 -.228E+02 0.422E+02 -.136E+01 0.125E+01 -.248E+01 0.125E-04 -.442E-04 -.169E-04
-.689E+02 0.218E+01 0.334E+02 0.708E+02 -.220E+01 -.358E+02 -.197E+01 0.179E-01 0.237E+01 0.215E-04 0.371E-05 -.474E-04
0.115E+02 -.509E+02 -.263E+02 -.132E+02 0.534E+02 0.265E+02 0.169E+01 -.255E+01 -.265E+00 -.709E-04 0.220E-04 -.303E-04
0.194E+01 0.145E+02 -.517E+02 -.298E+01 -.167E+02 0.537E+02 0.103E+01 0.219E+01 -.194E+01 -.614E-04 -.306E-04 0.347E-05
0.254E+02 -.327E+02 0.129E+01 -.284E+02 0.327E+02 -.105E+01 0.299E+01 0.106E-01 -.238E+00 -.224E-04 0.279E-04 -.473E-04
-.229E+02 -.640E+02 0.736E+00 0.239E+02 0.669E+02 -.204E+00 -.103E+01 -.285E+01 -.536E+00 -.258E-04 0.146E-04 -.616E-04
0.201E+02 0.332E+02 0.658E+02 -.236E+02 -.385E+02 -.691E+02 0.355E+01 0.533E+01 0.325E+01 0.369E-04 0.104E-03 0.457E-05
-.888E+02 -.246E+02 0.533E+02 0.954E+02 0.252E+02 -.559E+02 -.664E+01 -.605E+00 0.262E+01 -.111E-03 0.895E-05 0.398E-05
-.780E+02 0.420E+02 -.377E+02 0.826E+02 -.473E+02 0.397E+02 -.451E+01 0.525E+01 -.198E+01 0.115E-03 -.171E-03 0.116E-04
-.670E+02 -.726E+02 0.139E+02 0.706E+02 0.782E+02 -.167E+02 -.357E+01 -.558E+01 0.281E+01 0.841E-04 0.147E-03 -.134E-03
-----------------------------------------------------------------------------------------------
-.431E+02 0.222E+02 0.929E+02 0.568E-13 -.128E-12 -.107E-12 0.431E+02 -.222E+02 -.929E+02 -.683E-03 -.252E-03 -.124E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.58961 11.00453 6.33253 0.007957 0.001984 0.001283
10.96682 8.82452 8.53010 0.003959 0.000076 0.000012
13.71666 10.69869 6.17489 0.006029 0.001979 -0.001626
17.67032 6.64806 4.64553 0.004292 0.004271 -0.002883
15.75053 7.48983 6.95036 0.006911 -0.002435 -0.003238
15.36401 4.65420 4.02253 0.001796 0.001654 0.001294
10.01836 10.34431 7.99896 -0.022161 -0.008015 -0.001967
12.24528 11.85033 6.26908 -0.009652 0.000123 0.004827
6.86120 10.01711 8.33802 -0.031771 0.000469 0.005345
5.19012 8.35732 10.18683 0.001684 0.002063 -0.002289
6.73807 7.04307 7.84987 -0.001531 0.004939 -0.000890
17.52785 7.31780 6.40110 -0.001817 -0.023742 0.006772
17.19065 4.86681 4.37550 -0.003456 -0.004507 0.004470
19.51831 9.71609 6.90537 -0.006990 -0.018453 0.009037
19.24656 11.89139 8.96607 0.049500 0.011420 0.039830
18.33397 12.41077 6.12668 -0.008100 0.001534 0.047816
10.11603 11.54974 9.12778 0.008020 0.005914 0.000950
8.43018 9.90657 7.87838 0.048269 0.004420 -0.006293
12.29509 12.73424 7.69765 0.000734 0.004888 0.003196
12.25477 12.87029 4.95397 0.003379 0.011331 0.000952
18.38928 6.33765 7.42077 0.002062 0.003841 -0.007207
18.20535 8.81966 6.47547 0.018598 0.021811 0.004572
17.64478 4.09440 5.79131 -0.001925 0.002580 -0.005416
18.08087 4.12467 3.17810 0.002327 -0.002659 0.007812
6.27145 8.44290 8.80975 0.004152 0.003793 -0.003208
6.77442 7.29368 6.14658 0.002649 0.001900 0.000638
3.76495 9.32401 10.08032 0.003064 0.005677 0.005970
19.05193 11.33733 7.31045 -0.005557 -0.001079 -0.026173
18.66848 12.02296 4.48303 0.046076 -0.041102 -0.077019
20.83158 12.28879 9.51545 -0.100221 -0.020548 0.001566
10.57683 10.19551 5.58233 0.003546 0.000217 0.001899
9.83984 11.74593 6.00274 -0.004977 -0.001039 -0.000684
10.82902 12.19304 8.93121 -0.003015 -0.002831 0.002036
10.86685 8.00461 7.80263 -0.001631 -0.001526 0.000531
10.58726 8.46309 9.49775 -0.000515 -0.000123 0.002498
12.03833 9.04398 8.65374 -0.001217 -0.001967 0.000473
14.67122 11.24992 6.16492 -0.005794 0.001226 -0.000151
13.67392 10.08545 5.26113 -0.000386 0.005793 0.001752
13.74317 10.01631 7.03711 -0.005546 0.007501 -0.002300
13.05081 13.32319 7.85064 -0.003271 0.003561 0.001308
13.10539 13.04201 4.52093 -0.007108 0.003133 0.000325
6.68770 10.93004 9.50829 0.001944 0.000590 -0.001471
6.09554 10.54846 7.17228 0.002290 0.000700 0.001457
4.80403 6.92299 10.31006 0.000339 0.002235 0.001229
5.88182 8.84374 11.41512 0.003313 0.004519 0.002165
8.11589 6.60830 8.22284 -0.002188 -0.000034 -0.003956
5.74443 5.97432 8.15468 -0.000229 0.002808 -0.002266
7.56871 7.77040 5.72639 -0.002672 0.000982 -0.000804
5.92045 7.50492 5.63563 -0.003355 0.006206 -0.003017
3.75950 10.27619 10.43586 0.003110 0.002536 -0.001549
3.08461 9.20411 9.33435 -0.004348 0.000441 -0.003392
17.08794 7.28424 3.95679 0.001686 -0.000646 0.002296
18.73020 6.75144 4.35183 -0.001907 -0.002435 -0.000321
18.33995 5.39512 7.15834 0.003448 -0.005176 0.000607
15.17975 8.14892 6.27992 0.001165 -0.007548 -0.001694
15.71230 7.92158 7.96212 -0.001041 -0.005348 0.000312
15.24611 6.51235 6.98549 0.001721 -0.008934 0.001047
15.08643 3.59144 3.95368 0.000410 -0.004064 0.000567
15.08522 5.13708 3.07227 -0.007073 -0.002844 0.001409
14.75236 5.11131 4.81498 -0.000802 -0.003782 0.000614
17.73278 3.12829 5.75621 0.004842 -0.001917 -0.002181
17.68672 4.04706 2.29624 -0.002910 0.000236 -0.006819
20.17926 9.14143 8.11548 -0.003300 0.002801 -0.009250
20.46904 9.70868 5.75511 0.000374 -0.001876 -0.003731
18.42115 13.13267 9.06341 -0.001761 0.001623 -0.005843
18.75537 10.83011 9.88971 0.000385 -0.001274 -0.006737
16.84185 12.39764 6.24052 -0.000983 0.001641 0.001550
18.84494 13.78737 6.39454 0.002525 0.000495 -0.003926
18.17335 11.25788 4.02923 0.007502 0.028460 0.009186
19.61683 12.09702 4.11764 -0.053302 -0.009752 0.021441
21.47161 11.54409 9.77893 0.025477 -0.024503 0.008782
21.33901 13.06853 9.10579 0.026977 0.035787 -0.011526
-----------------------------------------------------------------------------------
total drift: 0.001322 0.021768 0.005613
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5404370204 eV
energy without entropy= -383.5803102374 energy(sigma->0) = -383.55372809
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.193
7 0.666 0.959 0.334 1.959
8 0.672 0.960 0.317 1.949
9 0.674 0.965 0.273 1.912
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.236 1.896
12 0.667 0.959 0.334 1.961
13 0.672 0.958 0.318 1.948
14 0.674 0.966 0.273 1.913
15 0.678 0.981 0.238 1.897
16 0.679 0.979 0.239 1.898
17 1.244 2.947 0.011 4.202
18 1.233 2.980 0.004 4.218
19 1.243 2.949 0.010 4.202
20 1.246 2.943 0.011 4.199
21 1.245 2.946 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 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.179
29 0.963 2.235 0.014 3.212
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 0.149 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 0.153
69 0.161 0.004 0.000 0.165
70 0.160 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508470. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 293.856
User time (sec): 289.337
System time (sec): 4.519
Elapsed time (sec): 293.996
Maximum memory used (kb): 2915804.
Average memory used (kb): N/A
Minor page faults: 247581
Major page faults: 0
Voluntary context switches: 4377