./iterations/neb0_image04_iter4_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
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 2024.09.28 23:05:56
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.262 0.398 0.269- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.132 0.457 0.219- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.650 0.638 0.494- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.553 0.580 0.496- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.600 0.775 0.494- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.264 0.491 0.276- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.164 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.356 0.540 0.352- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.445 0.476 0.353- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.610 0.574 0.447- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.648 0.725 0.450- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.576 0.320 0.373- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.571 0.366 0.568- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.277 0.524 0.179- 33 0.98 7 1.65
18 0.304 0.511 0.347- 9 1.65 7 1.65
19 0.188 0.562 0.143- 40 0.97 8 1.68
20 0.128 0.597 0.264- 41 0.97 8 1.67
21 0.608 0.582 0.337- 54 0.98 12 1.66
22 0.630 0.500 0.471- 14 1.64 12 1.65
23 0.643 0.714 0.339- 61 0.97 13 1.68
24 0.695 0.766 0.465- 62 0.97 13 1.67
25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76
26 0.341 0.461 0.562- 49 1.02 48 1.02 11 1.72
27 0.467 0.555 0.359- 51 1.02 50 1.02 10 1.73
28 0.595 0.369 0.461- 14 1.74 15 1.75 16 1.76
29 0.606 0.385 0.655- 69 1.02 70 1.02 16 1.72
30 0.611 0.258 0.335- 72 1.02 71 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.218 0.579 0.342- 1 1.10
33 0.251 0.544 0.148- 17 0.98
34 0.257 0.375 0.335- 2 1.10
35 0.294 0.379 0.243- 2 1.10
36 0.235 0.380 0.225- 2 1.10
37 0.106 0.463 0.169- 3 1.10
38 0.116 0.439 0.282- 3 1.10
39 0.154 0.417 0.196- 3 1.10
40 0.170 0.585 0.100- 19 0.97
41 0.100 0.585 0.290- 20 0.97
42 0.372 0.560 0.263- 9 1.49
43 0.355 0.599 0.413- 9 1.49
44 0.469 0.423 0.406- 10 1.50
45 0.447 0.458 0.256- 10 1.49
46 0.339 0.374 0.437- 11 1.49
47 0.409 0.389 0.516- 11 1.49
48 0.309 0.477 0.551- 26 1.02
49 0.357 0.491 0.606- 26 1.02
50 0.490 0.570 0.313- 27 1.02
51 0.473 0.577 0.419- 27 1.02
52 0.646 0.640 0.568- 4 1.10
53 0.684 0.619 0.482- 4 1.10
54 0.620 0.625 0.315- 21 0.98
55 0.554 0.570 0.568- 5 1.10
56 0.531 0.543 0.464- 5 1.10
57 0.539 0.630 0.485- 5 1.10
58 0.599 0.826 0.465- 6 1.10
59 0.602 0.781 0.567- 6 1.10
60 0.568 0.751 0.479- 6 1.10
61 0.651 0.751 0.301- 23 0.97
62 0.696 0.801 0.510- 24 0.97
63 0.652 0.417 0.346- 14 1.50
64 0.680 0.401 0.498- 14 1.49
65 0.534 0.288 0.405- 15 1.49
66 0.568 0.363 0.293- 15 1.49
67 0.534 0.415 0.574- 16 1.49
68 0.554 0.297 0.579- 16 1.49
69 0.613 0.433 0.669- 29 1.02
70 0.633 0.356 0.668- 29 1.02
71 0.636 0.269 0.291- 30 1.02
72 0.620 0.220 0.377- 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)
0.210253590 0.527752280 0.318215850
0.262216940 0.397598510 0.269347890
0.132021340 0.456549800 0.219471580
0.649942950 0.638041360 0.494472840
0.553415020 0.580322650 0.495789830
0.600000660 0.775168170 0.494329890
0.264185120 0.490776370 0.276374630
0.163553970 0.536277420 0.237223680
0.355639550 0.539993860 0.352442400
0.444771600 0.475528710 0.353153150
0.369999730 0.422862820 0.476883800
0.610476900 0.574211320 0.446622450
0.647597030 0.724712830 0.449642790
0.640756980 0.421578950 0.442957680
0.575859990 0.320196040 0.372557700
0.570764150 0.366120410 0.567575670
0.276802740 0.523958250 0.178606910
0.304152800 0.511052760 0.347369150
0.188054560 0.562071760 0.142926330
0.128207220 0.597409520 0.264098070
0.608148210 0.582484490 0.336890510
0.630137890 0.499505120 0.470836830
0.643266090 0.713950190 0.339160650
0.695192110 0.766049480 0.465294110
0.390404080 0.477061630 0.394059340
0.340890740 0.460694420 0.562270440
0.466670340 0.555167060 0.359250660
0.595426370 0.369418120 0.461061520
0.605965010 0.384869000 0.654522480
0.610916100 0.257500810 0.335284020
0.198643320 0.499154440 0.376698240
0.218078930 0.578585070 0.342401120
0.251245740 0.543982290 0.147870710
0.257067610 0.374639360 0.335222320
0.293947520 0.378594300 0.242567720
0.235451280 0.380489720 0.224655070
0.105503050 0.462713120 0.169411200
0.116488960 0.438780500 0.281641200
0.154432690 0.416741090 0.195837070
0.169577580 0.585173530 0.099713500
0.099835040 0.585056400 0.290183370
0.372036790 0.559944660 0.262532890
0.354512420 0.598824270 0.413498790
0.468851570 0.423115530 0.405837920
0.446938830 0.458192840 0.256440880
0.338521440 0.373701290 0.436602310
0.409473090 0.388626480 0.516170110
0.309265960 0.477159430 0.551338530
0.356899460 0.491057280 0.606283880
0.489670930 0.570182860 0.313392280
0.472553210 0.577405310 0.419206760
0.645804020 0.639597860 0.567567270
0.683997770 0.619253200 0.482032340
0.620485430 0.624877410 0.315092250
0.553540780 0.570417020 0.567765830
0.531417210 0.543410230 0.463936940
0.538937250 0.630356180 0.484785660
0.599249270 0.825582090 0.464962130
0.602059900 0.780672510 0.567279310
0.567929390 0.750984260 0.479140280
0.651306070 0.751343350 0.301204780
0.695547900 0.801101120 0.509910690
0.652306570 0.416540880 0.346201050
0.679944510 0.401217840 0.497734370
0.534103580 0.288183920 0.405420680
0.567707230 0.363061030 0.292957230
0.533575570 0.415498060 0.573751590
0.553550090 0.296691630 0.579262170
0.612548330 0.433450700 0.669460750
0.632983500 0.355755260 0.667608100
0.635535350 0.268565910 0.291018500
0.620462940 0.219738570 0.376517470
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)
0.21025359 0.52775228 0.31821585
0.26221694 0.39759851 0.26934789
0.13202134 0.45654980 0.21947158
0.64994295 0.63804136 0.49447284
0.55341502 0.58032265 0.49578983
0.60000066 0.77516817 0.49432989
0.26418512 0.49077637 0.27637463
0.16355397 0.53627742 0.23722368
0.35563955 0.53999386 0.35244240
0.44477160 0.47552871 0.35315315
0.36999973 0.42286282 0.47688380
0.61047690 0.57421132 0.44662245
0.64759703 0.72471283 0.44964279
0.64075698 0.42157895 0.44295768
0.57585999 0.32019604 0.37255770
0.57076415 0.36612041 0.56757567
0.27680274 0.52395825 0.17860691
0.30415280 0.51105276 0.34736915
0.18805456 0.56207176 0.14292633
0.12820722 0.59740952 0.26409807
0.60814821 0.58248449 0.33689051
0.63013789 0.49950512 0.47083683
0.64326609 0.71395019 0.33916065
0.69519211 0.76604948 0.46529411
0.39040408 0.47706163 0.39405934
0.34089074 0.46069442 0.56227044
0.46667034 0.55516706 0.35925066
0.59542637 0.36941812 0.46106152
0.60596501 0.38486900 0.65452248
0.61091610 0.25750081 0.33528402
0.19864332 0.49915444 0.37669824
0.21807893 0.57858507 0.34240112
0.25124574 0.54398229 0.14787071
0.25706761 0.37463936 0.33522232
0.29394752 0.37859430 0.24256772
0.23545128 0.38048972 0.22465507
0.10550305 0.46271312 0.16941120
0.11648896 0.43878050 0.28164120
0.15443269 0.41674109 0.19583707
0.16957758 0.58517353 0.09971350
0.09983504 0.58505640 0.29018337
0.37203679 0.55994466 0.26253289
0.35451242 0.59882427 0.41349879
0.46885157 0.42311553 0.40583792
0.44693883 0.45819284 0.25644088
0.33852144 0.37370129 0.43660231
0.40947309 0.38862648 0.51617011
0.30926596 0.47715943 0.55133853
0.35689946 0.49105728 0.60628388
0.48967093 0.57018286 0.31339228
0.47255321 0.57740531 0.41920676
0.64580402 0.63959786 0.56756727
0.68399777 0.61925320 0.48203234
0.62048543 0.62487741 0.31509225
0.55354078 0.57041702 0.56776583
0.53141721 0.54341023 0.46393694
0.53893725 0.63035618 0.48478566
0.59924927 0.82558209 0.46496213
0.60205990 0.78067251 0.56727931
0.56792939 0.75098426 0.47914028
0.65130607 0.75134335 0.30120478
0.69554790 0.80110112 0.50991069
0.65230657 0.41654088 0.34620105
0.67994451 0.40121784 0.49773437
0.53410358 0.28818392 0.40542068
0.56770723 0.36306103 0.29295723
0.53357557 0.41549806 0.57375159
0.55355009 0.29669163 0.57926217
0.61254833 0.43345070 0.66946075
0.63298350 0.35575526 0.66760810
0.63553535 0.26856591 0.29101850
0.62046294 0.21973857 0.37651747
position of ions in cartesian coordinates (Angst):
6.30760770 10.55504560 4.77323775
7.86650820 7.95197020 4.04021835
3.96064020 9.13099600 3.29207370
19.49828850 12.76082720 7.41709260
16.60245060 11.60645300 7.43684745
18.00001980 15.50336340 7.41494835
7.92555360 9.81552740 4.14561945
4.90661910 10.72554840 3.55835520
10.66918650 10.79987720 5.28663600
13.34314800 9.51057420 5.29729725
11.09999190 8.45725640 7.15325700
18.31430700 11.48422640 6.69933675
19.42791090 14.49425660 6.74464185
19.22270940 8.43157900 6.64436520
17.27579970 6.40392080 5.58836550
17.12292450 7.32240820 8.51363505
8.30408220 10.47916500 2.67910365
9.12458400 10.22105520 5.21053725
5.64163680 11.24143520 2.14389495
3.84621660 11.94819040 3.96147105
18.24444630 11.64968980 5.05335765
18.90413670 9.99010240 7.06255245
19.29798270 14.27900380 5.08740975
20.85576330 15.32098960 6.97941165
11.71212240 9.54123260 5.91089010
10.22672220 9.21388840 8.43405660
14.00011020 11.10334120 5.38875990
17.86279110 7.38836240 6.91592280
18.17895030 7.69738000 9.81783720
18.32748300 5.15001620 5.02926030
5.95929960 9.98308880 5.65047360
6.54236790 11.57170140 5.13601680
7.53737220 10.87964580 2.21806065
7.71202830 7.49278720 5.02833480
8.81842560 7.57188600 3.63851580
7.06353840 7.60979440 3.36982605
3.16509150 9.25426240 2.54116800
3.49466880 8.77561000 4.22461800
4.63298070 8.33482180 2.93755605
5.08732740 11.70347060 1.49570250
2.99505120 11.70112800 4.35275055
11.16110370 11.19889320 3.93799335
10.63537260 11.97648540 6.20248185
14.06554710 8.46231060 6.08756880
13.40816490 9.16385680 3.84661320
10.15564320 7.47402580 6.54903465
12.28419270 7.77252960 7.74255165
9.27797880 9.54318860 8.27007795
10.70698380 9.82114560 9.09425820
14.69012790 11.40365720 4.70088420
14.17659630 11.54810620 6.28810140
19.37412060 12.79195720 8.51350905
20.51993310 12.38506400 7.23048510
18.61456290 12.49754820 4.72638375
16.60622340 11.40834040 8.51648745
15.94251630 10.86820460 6.95905410
16.16811750 12.60712360 7.27178490
17.97747810 16.51164180 6.97443195
18.06179700 15.61345020 8.50918965
17.03788170 15.01968520 7.18710420
19.53918210 15.02686700 4.51807170
20.86643700 16.02202240 7.64866035
19.56919710 8.33081760 5.19301575
20.39833530 8.02435680 7.46601555
16.02310740 5.76367840 6.08131020
17.03121690 7.26122060 4.39435845
16.00726710 8.30996120 8.60627385
16.60650270 5.93383260 8.68893255
18.37644990 8.66901400 10.04191125
18.98950500 7.11510520 10.01412150
19.06606050 5.37131820 4.36527750
18.61388820 4.39477140 5.64776205
--------------------------------------------------------------------------------------------------------
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 563010. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2384
Maximum index for augmentation-charges 1428 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1449534E+04 (-0.4419967E+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 = 14404.31608389
-Hartree energ DENC = -19922.31182664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94233953
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00983520
eigenvalues EBANDS = -1102.27273909
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.53364508 eV
energy without entropy = 1449.52380988 energy(sigma->0) = 1449.53036668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224111E+04 (-0.1149582E+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 = 14404.31608389
-Hartree energ DENC = -19922.31182664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94233953
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05486613
eigenvalues EBANDS = -2326.42831728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.42309782 eV
energy without entropy = 225.36823169 energy(sigma->0) = 225.40480911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5877094E+03 (-0.5843646E+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 = 14404.31608389
-Hartree energ DENC = -19922.31182664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94233953
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02203636
eigenvalues EBANDS = -2914.10486482
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.28627948 eV
energy without entropy = -362.30831585 energy(sigma->0) = -362.29362494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7099486E+02 (-0.7073350E+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 = 14404.31608389
-Hartree energ DENC = -19922.31182664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94233953
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03932373
eigenvalues EBANDS = -2985.11700940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.28113670 eV
energy without entropy = -433.32046043 energy(sigma->0) = -433.29424461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1588360E+01 (-0.1585913E+01)
number of electron 184.0000106 magnetization
augmentation part 8.2842585 magnetization
Broyden mixing:
rms(total) = 0.42596E+01 rms(broyden)= 0.42571E+01
rms(prec ) = 0.44194E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.31608389
-Hartree energ DENC = -19922.31182664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94233953
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03955191
eigenvalues EBANDS = -2986.70559768
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.86949681 eV
energy without entropy = -434.90904871 energy(sigma->0) = -434.88268078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4585736E+02 (-0.1475328E+02)
number of electron 184.0000088 magnetization
augmentation part 6.3920550 magnetization
Broyden mixing:
rms(total) = 0.20795E+01 rms(broyden)= 0.20788E+01
rms(prec ) = 0.21179E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1513
1.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.31608389
-Hartree energ DENC = -20350.57923815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.21579701
PAW double counting = 10121.67836024 -9976.18437714
entropy T*S EENTRO = 0.04937744
eigenvalues EBANDS = -2532.74984720
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01213833 eV
energy without entropy = -389.06151577 energy(sigma->0) = -389.02859747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3446858E+01 (-0.1354427E+01)
number of electron 184.0000086 magnetization
augmentation part 6.0999257 magnetization
Broyden mixing:
rms(total) = 0.10398E+01 rms(broyden)= 0.10395E+01
rms(prec ) = 0.10650E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2867
1.2867 1.2867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.31608389
-Hartree energ DENC = -20493.53307548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.40951981
PAW double counting = 15016.74601828 -14871.97363626
entropy T*S EENTRO = 0.02852849
eigenvalues EBANDS = -2393.80042476
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56528044 eV
energy without entropy = -385.59380893 energy(sigma->0) = -385.57478994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1459606E+01 (-0.2256385E+00)
number of electron 184.0000086 magnetization
augmentation part 6.1957213 magnetization
Broyden mixing:
rms(total) = 0.43533E+00 rms(broyden)= 0.43525E+00
rms(prec ) = 0.45464E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.2710 1.0737 1.0737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.31608389
-Hartree energ DENC = -20566.85200764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.37371910
PAW double counting = 17228.42286480 -17083.86105242
entropy T*S EENTRO = 0.03530004
eigenvalues EBANDS = -2322.78228766
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.10567431 eV
energy without entropy = -384.14097434 energy(sigma->0) = -384.11744098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5417867E+00 (-0.1643051E+00)
number of electron 184.0000086 magnetization
augmentation part 6.1684018 magnetization
Broyden mixing:
rms(total) = 0.13068E+00 rms(broyden)= 0.13054E+00
rms(prec ) = 0.14892E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3171
2.2881 1.1090 0.9356 0.9356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.31608389
-Hartree energ DENC = -20649.56481217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.55317367
PAW double counting = 18919.60552742 -18775.35151996
entropy T*S EENTRO = 0.01833786
eigenvalues EBANDS = -2243.38238392
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56388762 eV
energy without entropy = -383.58222548 energy(sigma->0) = -383.57000024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7968767E-01 (-0.1680160E-01)
number of electron 184.0000086 magnetization
augmentation part 6.1597990 magnetization
Broyden mixing:
rms(total) = 0.91714E-01 rms(broyden)= 0.91660E-01
rms(prec ) = 0.10840E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2804
2.2908 1.1751 0.9835 0.9761 0.9761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.31608389
-Hartree energ DENC = -20666.72824508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.99464147
PAW double counting = 18981.55349588 -18837.26939282
entropy T*S EENTRO = 0.03642798
eigenvalues EBANDS = -2226.62891687
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48419995 eV
energy without entropy = -383.52062794 energy(sigma->0) = -383.49634261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3314751E-01 (-0.8759521E-02)
number of electron 184.0000085 magnetization
augmentation part 6.1578456 magnetization
Broyden mixing:
rms(total) = 0.72369E-01 rms(broyden)= 0.72210E-01
rms(prec ) = 0.87399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2389
2.1868 1.6184 1.0461 1.0461 0.7680 0.7680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.31608389
-Hartree energ DENC = -20681.03079320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.27431596
PAW double counting = 19000.26378703 -18855.93461545
entropy T*S EENTRO = 0.04452291
eigenvalues EBANDS = -2212.62605918
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45105244 eV
energy without entropy = -383.49557535 energy(sigma->0) = -383.46589341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1599825E-01 (-0.6942041E-02)
number of electron 184.0000086 magnetization
augmentation part 6.1535030 magnetization
Broyden mixing:
rms(total) = 0.60427E-01 rms(broyden)= 0.60217E-01
rms(prec ) = 0.74327E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1927
2.1962 1.6960 1.0406 1.0406 0.9346 0.9346 0.5063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.31608389
-Hartree energ DENC = -20694.29612940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50551150
PAW double counting = 18983.76877306 -18839.39931532
entropy T*S EENTRO = 0.04427329
eigenvalues EBANDS = -2199.61595681
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43505419 eV
energy without entropy = -383.47932748 energy(sigma->0) = -383.44981195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6010702E-02 (-0.1134484E-01)
number of electron 184.0000085 magnetization
augmentation part 6.1501094 magnetization
Broyden mixing:
rms(total) = 0.82489E-01 rms(broyden)= 0.82301E-01
rms(prec ) = 0.95980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1721
2.2908 2.2908 1.1302 1.1302 0.8928 0.6737 0.6737 0.2947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.31608389
-Hartree energ DENC = -20705.29567166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69761725
PAW double counting = 18985.41730847 -18841.02553066
entropy T*S EENTRO = 0.04675952
eigenvalues EBANDS = -2188.82731590
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42904349 eV
energy without entropy = -383.47580301 energy(sigma->0) = -383.44463000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1346281E-01 (-0.1271876E-01)
number of electron 184.0000086 magnetization
augmentation part 6.1533789 magnetization
Broyden mixing:
rms(total) = 0.47841E-01 rms(broyden)= 0.47465E-01
rms(prec ) = 0.56825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2243
2.7812 2.6758 1.0720 1.0720 0.9319 0.8866 0.8866 0.4131 0.2997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.31608389
-Hartree energ DENC = -20716.99056791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86132996
PAW double counting = 18966.67392674 -18822.24802816
entropy T*S EENTRO = 0.04720872
eigenvalues EBANDS = -2177.31723953
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41558068 eV
energy without entropy = -383.46278940 energy(sigma->0) = -383.43131692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2990606E-02 (-0.1446537E-02)
number of electron 184.0000086 magnetization
augmentation part 6.1507770 magnetization
Broyden mixing:
rms(total) = 0.22820E-01 rms(broyden)= 0.22747E-01
rms(prec ) = 0.29762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2400
3.3241 2.4962 1.1341 1.0887 1.0887 0.9236 0.9236 0.7052 0.3799 0.3358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.31608389
-Hartree energ DENC = -20733.05460896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09172750
PAW double counting = 18944.32026240 -18799.86566034
entropy T*S EENTRO = 0.04761153
eigenvalues EBANDS = -2161.50971168
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41259007 eV
energy without entropy = -383.46020160 energy(sigma->0) = -383.42846058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7390368E-02 (-0.7460871E-03)
number of electron 184.0000086 magnetization
augmentation part 6.1486827 magnetization
Broyden mixing:
rms(total) = 0.19059E-01 rms(broyden)= 0.19030E-01
rms(prec ) = 0.23707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2281
3.5011 2.4859 1.2237 1.2237 1.0604 0.8901 0.8901 0.7706 0.7706 0.3466
0.3466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.31608389
-Hartree energ DENC = -20742.26336436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18830416
PAW double counting = 18930.84945563 -18786.39085380
entropy T*S EENTRO = 0.04931760
eigenvalues EBANDS = -2152.41062916
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41998044 eV
energy without entropy = -383.46929804 energy(sigma->0) = -383.43641964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.8253770E-02 (-0.4910021E-03)
number of electron 184.0000086 magnetization
augmentation part 6.1478843 magnetization
Broyden mixing:
rms(total) = 0.21056E-01 rms(broyden)= 0.20961E-01
rms(prec ) = 0.24538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2217
3.5752 2.4830 1.2228 1.2228 1.0101 1.0101 1.0959 0.8030 0.7714 0.7714
0.3476 0.3476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.31608389
-Hartree energ DENC = -20747.66948382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21752029
PAW double counting = 18921.92150772 -18777.46139508
entropy T*S EENTRO = 0.05105448
eigenvalues EBANDS = -2147.04522727
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42823421 eV
energy without entropy = -383.47928869 energy(sigma->0) = -383.44525237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.7339124E-02 (-0.2993285E-03)
number of electron 184.0000086 magnetization
augmentation part 6.1481365 magnetization
Broyden mixing:
rms(total) = 0.13247E-01 rms(broyden)= 0.13235E-01
rms(prec ) = 0.15691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2880
4.1540 2.5035 2.0987 0.8843 0.8843 1.1408 0.9975 0.9975 0.8316 0.8316
0.7264 0.3469 0.3469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.31608389
-Hartree energ DENC = -20751.23905388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22855439
PAW double counting = 18921.78041278 -18777.31881126
entropy T*S EENTRO = 0.05016376
eigenvalues EBANDS = -2143.49462862
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43557333 eV
energy without entropy = -383.48573710 energy(sigma->0) = -383.45229459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5420714E-02 (-0.1261611E-03)
number of electron 184.0000086 magnetization
augmentation part 6.1481906 magnetization
Broyden mixing:
rms(total) = 0.12576E-01 rms(broyden)= 0.12573E-01
rms(prec ) = 0.14374E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3312
4.7418 2.5303 2.3743 0.9467 0.9467 1.1717 1.0222 1.0222 0.8420 0.8420
0.7513 0.7513 0.3471 0.3471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.31608389
-Hartree energ DENC = -20755.46367287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25144983
PAW double counting = 18917.06527524 -18772.60251468
entropy T*S EENTRO = 0.04996203
eigenvalues EBANDS = -2139.29928308
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44099405 eV
energy without entropy = -383.49095608 energy(sigma->0) = -383.45764806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4290250E-02 (-0.1912272E-03)
number of electron 184.0000086 magnetization
augmentation part 6.1482277 magnetization
Broyden mixing:
rms(total) = 0.52624E-02 rms(broyden)= 0.52222E-02
rms(prec ) = 0.66960E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3747
5.5919 2.7611 2.4167 0.8689 0.8689 1.2272 1.0752 1.0752 0.9020 0.9020
0.7867 0.7867 0.6643 0.3472 0.3472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.31608389
-Hartree energ DENC = -20757.68869407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26181689
PAW double counting = 18916.47658793 -18772.01373707
entropy T*S EENTRO = 0.05064499
eigenvalues EBANDS = -2137.08969246
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44528430 eV
energy without entropy = -383.49592929 energy(sigma->0) = -383.46216596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5113189E-02 (-0.5320987E-04)
number of electron 184.0000086 magnetization
augmentation part 6.1481067 magnetization
Broyden mixing:
rms(total) = 0.44985E-02 rms(broyden)= 0.44847E-02
rms(prec ) = 0.53471E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3746
5.7310 2.7759 2.4401 1.5260 0.8902 0.8902 1.1611 1.1611 0.8789 0.8789
0.8231 0.8231 0.6598 0.6598 0.3472 0.3472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.31608389
-Hartree energ DENC = -20759.47001868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26243385
PAW double counting = 18918.00911799 -18773.54529266
entropy T*S EENTRO = 0.05015261
eigenvalues EBANDS = -2135.31458008
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45039749 eV
energy without entropy = -383.50055009 energy(sigma->0) = -383.46711502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4544796E-02 (-0.2833455E-04)
number of electron 184.0000086 magnetization
augmentation part 6.1481513 magnetization
Broyden mixing:
rms(total) = 0.26551E-02 rms(broyden)= 0.26513E-02
rms(prec ) = 0.34619E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4852
6.8167 3.2538 2.3198 2.3198 0.8960 0.8960 0.9554 0.9554 1.1044 1.1044
1.0199 0.7987 0.7987 0.6577 0.6577 0.3472 0.3472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.31608389
-Hartree energ DENC = -20760.06379390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25776840
PAW double counting = 18921.96768885 -18777.50322190
entropy T*S EENTRO = 0.05042694
eigenvalues EBANDS = -2134.72160015
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45494228 eV
energy without entropy = -383.50536922 energy(sigma->0) = -383.47175126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5499015E-02 (-0.3490811E-04)
number of electron 184.0000086 magnetization
augmentation part 6.1480719 magnetization
Broyden mixing:
rms(total) = 0.21072E-02 rms(broyden)= 0.21063E-02
rms(prec ) = 0.24835E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4636
6.8920 3.3564 2.3070 2.3070 0.8962 0.8962 1.0731 1.0731 1.1032 1.1032
1.0880 0.8071 0.8071 0.3472 0.3472 0.6309 0.6309 0.6782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.31608389
-Hartree energ DENC = -20761.14979919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25113465
PAW double counting = 18924.69044466 -18780.22482683
entropy T*S EENTRO = 0.05042204
eigenvalues EBANDS = -2133.63560611
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46044130 eV
energy without entropy = -383.51086334 energy(sigma->0) = -383.47724864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1241527E-02 (-0.7763045E-05)
number of electron 184.0000086 magnetization
augmentation part 6.1480442 magnetization
Broyden mixing:
rms(total) = 0.12887E-02 rms(broyden)= 0.12842E-02
rms(prec ) = 0.16125E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5244
7.4135 3.8169 2.5191 2.5191 1.4369 0.8997 0.8997 1.0971 1.0971 1.0459
1.0459 0.8331 0.8331 0.7548 0.7548 0.3472 0.3472 0.6508 0.6508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.31608389
-Hartree energ DENC = -20761.23335997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24925181
PAW double counting = 18924.40822804 -18779.94253861
entropy T*S EENTRO = 0.05029769
eigenvalues EBANDS = -2133.55135127
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46168282 eV
energy without entropy = -383.51198052 energy(sigma->0) = -383.47844872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1863308E-02 (-0.1098690E-04)
number of electron 184.0000086 magnetization
augmentation part 6.1479373 magnetization
Broyden mixing:
rms(total) = 0.10211E-02 rms(broyden)= 0.10174E-02
rms(prec ) = 0.11805E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5483
7.7880 4.1447 2.4879 2.4879 1.8008 0.8941 0.8941 1.0508 1.0508 1.0786
1.0786 1.0396 0.8281 0.8281 0.3472 0.3472 0.7592 0.7592 0.6501 0.6501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.31608389
-Hartree energ DENC = -20761.43853605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24651964
PAW double counting = 18924.52766376 -18780.06205973
entropy T*S EENTRO = 0.05039547
eigenvalues EBANDS = -2133.34531872
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46354613 eV
energy without entropy = -383.51394161 energy(sigma->0) = -383.48034462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.5154778E-03 (-0.1525393E-05)
number of electron 184.0000086 magnetization
augmentation part 6.1478729 magnetization
Broyden mixing:
rms(total) = 0.68520E-03 rms(broyden)= 0.68483E-03
rms(prec ) = 0.81529E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5714
7.9408 4.5226 2.5512 2.5512 1.9500 1.2707 1.2058 1.2058 0.8944 0.8944
0.9710 0.9710 0.8902 0.8902 0.7772 0.7772 0.3472 0.3472 0.7633 0.6386
0.6386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.31608389
-Hartree energ DENC = -20761.54537635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24672533
PAW double counting = 18924.49054185 -18780.02521973
entropy T*S EENTRO = 0.05034437
eigenvalues EBANDS = -2133.23886656
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46406161 eV
energy without entropy = -383.51440598 energy(sigma->0) = -383.48084307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.4228728E-03 (-0.1856163E-05)
number of electron 184.0000086 magnetization
augmentation part 6.1479008 magnetization
Broyden mixing:
rms(total) = 0.39073E-03 rms(broyden)= 0.38952E-03
rms(prec ) = 0.47944E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6287
8.2595 5.1729 2.7834 2.4802 1.7693 1.7693 0.8948 0.8948 1.3137 1.3137
1.0815 1.0549 1.0549 0.8582 0.8582 0.3472 0.3472 0.7704 0.7704 0.7563
0.6399 0.6399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.31608389
-Hartree energ DENC = -20761.55945042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24552372
PAW double counting = 18924.18451467 -18779.71923213
entropy T*S EENTRO = 0.05033886
eigenvalues EBANDS = -2133.22396867
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46448448 eV
energy without entropy = -383.51482334 energy(sigma->0) = -383.48126410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2428689E-03 (-0.8169212E-06)
number of electron 184.0000086 magnetization
augmentation part 6.1479333 magnetization
Broyden mixing:
rms(total) = 0.32661E-03 rms(broyden)= 0.32576E-03
rms(prec ) = 0.37167E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6436
8.4563 5.3024 2.9967 2.5225 2.0781 2.0781 0.8948 0.8948 1.2020 1.2020
1.0966 1.0625 1.0625 0.8873 0.8873 0.7874 0.7874 0.8116 0.8116 0.3472
0.3472 0.6434 0.6434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.31608389
-Hartree energ DENC = -20761.58911594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24510248
PAW double counting = 18924.13659858 -18779.67126444
entropy T*S EENTRO = 0.05035071
eigenvalues EBANDS = -2133.19418823
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46472735 eV
energy without entropy = -383.51507806 energy(sigma->0) = -383.48151092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.9718406E-04 (-0.3189440E-06)
number of electron 184.0000086 magnetization
augmentation part 6.1479377 magnetization
Broyden mixing:
rms(total) = 0.24993E-03 rms(broyden)= 0.24985E-03
rms(prec ) = 0.28110E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6662
8.5355 5.7263 3.0647 2.4651 2.4651 1.7072 1.4408 1.4408 0.8953 0.8953
1.1391 1.1391 1.0880 1.0880 0.8735 0.8735 0.3472 0.3472 0.7799 0.7799
0.8069 0.8069 0.6416 0.6416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.31608389
-Hartree energ DENC = -20761.61558596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24519468
PAW double counting = 18923.94131897 -18779.47598459
entropy T*S EENTRO = 0.05034643
eigenvalues EBANDS = -2133.16790355
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46482454 eV
energy without entropy = -383.51517096 energy(sigma->0) = -383.48160668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4886894E-04 (-0.1988525E-06)
number of electron 184.0000086 magnetization
augmentation part 6.1479113 magnetization
Broyden mixing:
rms(total) = 0.13552E-03 rms(broyden)= 0.13496E-03
rms(prec ) = 0.15963E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6888
8.6354 6.0274 3.4630 2.6613 2.1593 1.7371 1.7371 1.4367 0.8952 0.8952
1.2310 1.2310 1.1163 1.1163 0.3472 0.3472 0.8608 0.8608 0.9174 0.9174
0.7810 0.7810 0.7799 0.6427 0.6427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.31608389
-Hartree energ DENC = -20761.62423592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24534014
PAW double counting = 18923.99219998 -18779.52695993
entropy T*S EENTRO = 0.05034795
eigenvalues EBANDS = -2133.15935512
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46487341 eV
energy without entropy = -383.51522136 energy(sigma->0) = -383.48165606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3488206E-04 (-0.1549282E-06)
number of electron 184.0000086 magnetization
augmentation part 6.1479062 magnetization
Broyden mixing:
rms(total) = 0.11115E-03 rms(broyden)= 0.11099E-03
rms(prec ) = 0.12366E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7017
8.6430 6.3348 3.6824 2.6710 2.3405 2.3405 1.3587 1.3587 0.8953 0.8953
1.2598 1.2598 1.2140 1.0694 1.0694 0.3472 0.3472 0.9849 0.8645 0.8645
0.7796 0.7796 0.8000 0.8000 0.6423 0.6423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.31608389
-Hartree energ DENC = -20761.63242227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24528525
PAW double counting = 18923.95489028 -18779.48960195
entropy T*S EENTRO = 0.05035178
eigenvalues EBANDS = -2133.15120086
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46490829 eV
energy without entropy = -383.51526006 energy(sigma->0) = -383.48169221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1293342E-04 (-0.6515424E-07)
number of electron 184.0000086 magnetization
augmentation part 6.1479074 magnetization
Broyden mixing:
rms(total) = 0.10549E-03 rms(broyden)= 0.10545E-03
rms(prec ) = 0.11451E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7130
8.7194 6.4399 4.0085 2.6499 2.2204 1.9553 1.9553 1.5444 1.5444 0.8952
0.8952 1.1474 1.1474 1.1618 1.0653 1.0653 0.3472 0.3472 0.8689 0.8689
0.8797 0.8797 0.7831 0.7831 0.7935 0.6425 0.6425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.31608389
-Hartree energ DENC = -20761.63571885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24526858
PAW double counting = 18923.99835125 -18779.53305147
entropy T*S EENTRO = 0.05035154
eigenvalues EBANDS = -2133.14791176
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46492122 eV
energy without entropy = -383.51527276 energy(sigma->0) = -383.48170507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1002360E-04 (-0.4934865E-07)
number of electron 184.0000086 magnetization
augmentation part 6.1479124 magnetization
Broyden mixing:
rms(total) = 0.57545E-04 rms(broyden)= 0.57413E-04
rms(prec ) = 0.63813E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7584
8.7925 6.8738 4.5170 2.7516 2.4786 2.2630 2.2630 1.4151 1.4151 0.8952
0.8952 1.2334 1.2334 1.2392 1.0781 1.0781 0.3472 0.3472 0.8703 0.8703
0.9545 0.9545 0.7828 0.7828 0.8085 0.8085 0.6425 0.6425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.31608389
-Hartree energ DENC = -20761.63852484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24526781
PAW double counting = 18923.98650751 -18779.52120162
entropy T*S EENTRO = 0.05034716
eigenvalues EBANDS = -2133.14511674
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46493124 eV
energy without entropy = -383.51527840 energy(sigma->0) = -383.48171363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6828470E-05 (-0.3056755E-07)
number of electron 184.0000086 magnetization
augmentation part 6.1479124 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14404.31608389
-Hartree energ DENC = -20761.64097932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24529971
PAW double counting = 18924.01961901 -18779.55431572
entropy T*S EENTRO = 0.05034831
eigenvalues EBANDS = -2133.14269956
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46493807 eV
energy without entropy = -383.51528638 energy(sigma->0) = -383.48172084
--------------------------------------------------------------------------------------------------------
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 -57.5853 2 -57.4251 3 -57.9656 4 -57.6553 5 -57.5652
6 -58.0271 7 -93.0689 8 -93.5225 9 -93.0519 10 -92.7827
11 -92.7670 12 -93.1851 13 -93.5817 14 -93.1330 15 -92.8168
16 -92.7803 17 -79.3697 18 -79.7116 19 -80.4308 20 -80.2469
21 -79.5176 22 -79.8140 23 -80.5059 24 -80.3059 25 -71.9721
26 -72.2129 27 -72.2505 28 -71.9301 29 -72.1437 30 -72.3211
31 -41.7010 32 -41.6064 33 -43.4132 34 -41.2201 35 -41.1752
36 -41.2819 37 -41.7614 38 -41.7987 39 -41.7308 40 -44.7570
41 -44.6935 42 -39.7530 43 -39.7326 44 -39.6976 45 -39.7598
46 -39.7173 47 -39.7948 48 -42.9093 49 -42.9293 50 -42.8981
51 -42.9682 52 -41.7708 53 -41.6864 54 -43.5430 55 -41.4104
56 -41.3506 57 -41.4822 58 -41.8254 59 -41.8499 60 -41.7986
61 -44.8260 62 -44.7454 63 -39.9128 64 -39.8434 65 -39.8389
66 -39.8228 67 -39.7275 68 -39.7860 69 -42.9065 70 -42.9075
71 -43.0258 72 -43.0480
E-fermi : -5.1739 XC(G=0): -1.0311 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0693 2.00000
2 -25.0085 2.00000
3 -24.5229 2.00000
4 -24.4527 2.00000
5 -24.1628 2.00000
6 -24.0625 2.00000
7 -23.6523 2.00000
8 -23.5304 2.00000
9 -20.5134 2.00000
10 -20.5085 2.00000
11 -20.3242 2.00000
12 -20.3194 2.00000
13 -19.5427 2.00000
14 -19.5328 2.00000
15 -17.3023 2.00000
16 -17.2268 2.00000
17 -16.8181 2.00000
18 -16.6993 2.00000
19 -16.4168 2.00000
20 -16.2756 2.00000
21 -13.7189 2.00000
22 -13.5940 2.00000
23 -13.3750 2.00000
24 -13.2286 2.00000
25 -12.8052 2.00000
26 -12.7542 2.00000
27 -12.5706 2.00000
28 -12.5132 2.00000
29 -12.2643 2.00000
30 -12.1356 2.00000
31 -11.7032 2.00000
32 -11.6258 2.00000
33 -11.4357 2.00000
34 -11.3535 2.00000
35 -11.3058 2.00000
36 -11.3031 2.00000
37 -10.5625 2.00000
38 -10.5141 2.00000
39 -10.2498 2.00000
40 -10.1737 2.00000
41 -10.0190 2.00000
42 -9.9217 2.00000
43 -9.8584 2.00000
44 -9.7824 2.00000
45 -9.6593 2.00000
46 -9.6373 2.00000
47 -9.5523 2.00000
48 -9.5224 2.00000
49 -9.4473 2.00000
50 -9.3912 2.00000
51 -9.2853 2.00000
52 -9.1913 2.00000
53 -9.1637 2.00000
54 -9.1014 2.00000
55 -9.0783 2.00000
56 -8.9397 2.00000
57 -8.8115 2.00000
58 -8.7138 2.00000
59 -8.6406 2.00000
60 -8.6326 2.00000
61 -8.4734 2.00000
62 -8.4409 2.00000
63 -8.2232 2.00000
64 -8.1780 2.00000
65 -8.1082 2.00000
66 -8.0703 2.00000
67 -7.9255 2.00000
68 -7.9223 2.00000
69 -7.8649 2.00000
70 -7.7901 2.00000
71 -7.5284 2.00000
72 -7.4616 2.00000
73 -7.4349 2.00000
74 -7.3501 2.00000
75 -7.1939 2.00000
76 -7.1092 2.00000
77 -7.0607 2.00000
78 -7.0405 2.00000
79 -6.8798 2.00000
80 -6.8525 2.00000
81 -6.7735 2.00000
82 -6.7301 2.00000
83 -6.7117 2.00000
84 -6.5651 2.00000
85 -6.0976 2.00000
86 -6.0492 2.00000
87 -5.9516 2.00000
88 -5.8911 2.00000
89 -5.3843 2.05943
90 -5.3842 2.05936
91 -5.3341 1.98048
92 -5.3086 1.90072
93 -0.8342 -0.00000
94 -0.7634 -0.00000
95 -0.3712 -0.00000
96 -0.3113 -0.00000
97 -0.1958 -0.00000
98 -0.1075 -0.00000
99 -0.0474 -0.00000
100 -0.0152 -0.00000
101 0.1490 -0.00000
102 0.2531 0.00000
103 0.2874 0.00000
104 0.3426 0.00000
105 0.3853 0.00000
106 0.4093 0.00000
107 0.5249 0.00000
108 0.5365 0.00000
109 0.5608 0.00000
110 0.6132 0.00000
111 0.6534 0.00000
112 0.6695 0.00000
113 0.6796 0.00000
114 0.7046 0.00000
115 0.7524 0.00000
116 0.7814 0.00000
117 0.8066 0.00000
118 0.8216 0.00000
119 0.8407 0.00000
120 0.8567 0.00000
121 0.9131 0.00000
122 0.9236 0.00000
123 0.9356 0.00000
124 1.0510 0.00000
125 1.0646 0.00000
126 1.0842 0.00000
127 1.0975 0.00000
128 1.1186 0.00000
129 1.1629 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
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.654 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.247 -3.070 0.102 0.204 -0.037 0.015 0.032 -0.006
-3.070 1.328 -0.077 -0.160 0.036 -0.008 -0.018 0.004
0.102 -0.077 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.204 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ 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 5001.23500 3982.59973 5420.46857 646.43935 -455.60517 1354.23881
Hartree 6977.20693 6117.36661 7667.06570 546.00254 -383.60586 1302.82351
E(xc) -723.83347 -724.13805 -723.92317 0.27459 -0.29908 -0.05633
Local -13969.94748-12089.07600-15054.87126 -1184.54182 817.50241 -2658.76409
n-local -65.26932 -62.94359 -64.75971 0.01735 -0.23782 -1.26626
augment 10.94772 10.20103 10.07986 -0.36326 1.46303 -0.05849
Kinetic 2746.17624 2742.18028 2722.09035 -7.51239 20.79971 3.49164
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.7216339 -11.0472477 -11.0869201 0.3163643 0.0172070 0.4087846
in kB -1.9086621 -1.9666278 -1.9736902 0.0563191 0.0030632 0.0727717
external PRESSURE = -1.9496600 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
-----------------------------------------------------------------------------------------------
0.978E+02 -.309E+02 -.107E+03 -.966E+02 0.295E+02 0.103E+03 -.116E+01 0.137E+01 0.329E+01 0.228E-04 -.474E-05 0.260E-04
0.567E+02 0.183E+03 0.278E+02 -.563E+02 -.180E+03 -.276E+02 -.305E+00 -.302E+01 -.266E+00 0.634E-04 -.109E-04 -.967E-05
0.153E+03 0.112E+03 0.248E+02 -.152E+03 -.109E+03 -.246E+02 -.165E+01 -.260E+01 -.248E+00 0.143E-04 0.180E-04 0.680E-05
-.129E+03 -.301E+02 -.105E+03 0.127E+03 0.303E+02 0.102E+03 0.267E+01 -.175E+00 0.258E+01 -.348E-04 0.256E-04 -.940E-05
0.711E+02 -.605E+02 -.941E+02 -.683E+02 0.599E+02 0.928E+02 -.276E+01 0.765E+00 0.131E+01 -.169E-03 0.398E-04 -.926E-04
0.530E+02 -.150E+03 -.633E+02 -.508E+02 0.149E+03 0.621E+02 -.221E+01 0.166E+01 0.125E+01 -.416E-04 -.792E-04 0.431E-04
0.833E+02 0.549E+02 -.108E+01 -.854E+02 -.567E+02 -.505E+00 0.217E+01 0.182E+01 0.158E+01 0.257E-04 -.164E-04 -.336E-04
0.116E+03 0.230E+02 -.219E+02 -.116E+03 -.259E+02 0.235E+02 0.157E+00 0.287E+01 -.163E+01 0.108E-04 -.157E-06 0.353E-04
-.238E+02 -.159E+03 0.266E+02 0.255E+02 0.162E+03 -.278E+02 -.163E+01 -.246E+01 0.120E+01 0.283E-03 0.236E-04 -.159E-04
-.463E+02 0.961E+02 0.766E+02 0.479E+02 -.970E+02 -.775E+02 -.159E+01 0.850E+00 0.916E+00 0.114E-03 0.389E-03 0.535E-04
0.169E+02 0.163E+03 -.760E+02 -.170E+02 -.165E+03 0.774E+02 0.195E+00 0.217E+01 -.142E+01 0.131E-03 0.466E-04 -.187E-03
-.350E+02 -.509E+02 -.469E+02 0.333E+02 0.536E+02 0.474E+02 0.171E+01 -.270E+01 -.472E+00 -.884E-04 0.980E-04 -.443E-04
-.417E+02 -.890E+02 -.563E+02 0.396E+02 0.886E+02 0.590E+02 0.205E+01 0.377E+00 -.262E+01 -.111E-04 -.397E-04 -.840E-05
-.209E+03 0.102E+03 0.502E+02 0.211E+03 -.104E+03 -.517E+02 -.195E+01 0.230E+01 0.149E+01 0.199E-03 0.187E-03 -.987E-05
0.532E+02 0.101E+03 0.885E+02 -.550E+02 -.102E+03 -.901E+02 0.182E+01 0.358E+00 0.157E+01 -.212E-03 0.306E-04 -.108E-03
0.745E+02 0.111E+03 -.101E+03 -.759E+02 -.112E+03 0.103E+03 0.140E+01 0.177E+00 -.197E+01 -.719E-04 0.656E-04 0.233E-03
-.867E+02 -.655E+02 0.261E+03 0.123E+03 0.629E+02 -.271E+03 -.361E+02 0.255E+01 0.104E+02 0.882E-04 -.458E-04 0.364E-04
0.750E+02 -.557E+02 -.104E+03 -.819E+02 0.528E+02 0.121E+03 0.693E+01 0.288E+01 -.177E+02 0.172E-03 -.544E-05 -.814E-04
0.638E+02 -.111E+03 0.243E+03 -.300E+02 0.102E+03 -.241E+03 -.338E+02 0.876E+01 -.169E+01 0.375E-04 -.528E-04 0.868E-05
0.233E+03 -.228E+03 -.516E+02 -.217E+03 0.261E+03 0.430E+02 -.158E+02 -.332E+02 0.863E+01 0.240E-04 -.358E-04 0.735E-04
-.348E+02 0.216E+02 0.293E+03 0.197E+02 -.503E+02 -.312E+03 0.151E+02 0.288E+02 0.186E+02 -.135E-03 0.683E-04 0.849E-06
-.207E+03 0.460E+02 -.840E+02 0.212E+03 -.443E+02 0.987E+02 -.532E+01 -.167E+01 -.147E+02 0.802E-05 0.236E-03 -.952E-05
-.853E+02 -.119E+03 0.250E+03 0.746E+02 0.867E+02 -.256E+03 0.108E+02 0.327E+02 0.558E+01 -.332E-04 -.905E-04 0.754E-05
-.309E+03 -.172E+03 -.280E+02 0.335E+03 0.158E+03 0.466E+01 -.264E+02 0.139E+02 0.233E+02 -.956E-04 -.155E-03 0.295E-05
-.551E+01 0.498E+02 -.599E+01 0.535E+01 -.514E+02 0.638E+01 0.120E+00 0.165E+01 -.378E+00 0.300E-03 0.162E-03 -.134E-03
0.971E+02 0.411E+02 -.203E+03 -.959E+02 -.564E+02 0.206E+03 -.114E+01 0.152E+02 -.310E+01 0.943E-04 0.106E-03 -.122E-03
0.144E+02 -.120E+03 0.697E+02 -.279E+02 0.120E+03 -.743E+02 0.135E+02 -.167E+00 0.454E+01 -.284E-03 0.136E-03 -.940E-04
-.397E+02 0.129E+03 -.168E+00 0.386E+02 -.130E+03 0.613E+00 0.110E+01 0.668E+00 -.442E+00 -.930E-04 0.149E-03 0.536E-04
-.678E+02 0.789E+02 -.211E+03 0.545E+02 -.842E+02 0.217E+03 0.133E+02 0.530E+01 -.605E+01 0.655E-04 0.119E-03 0.879E-04
-.729E+02 0.183E+03 0.100E+03 0.590E+02 -.184E+03 -.106E+03 0.139E+02 0.119E+01 0.592E+01 -.674E-04 0.278E-04 -.155E-04
0.438E+02 0.278E+02 -.719E+02 -.455E+02 -.305E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 0.506E-06 0.438E-05 0.848E-05
0.903E+01 -.737E+02 -.428E+02 -.790E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 0.322E-05 -.295E-05 0.849E-05
0.454E+02 -.462E+02 0.774E+02 -.515E+02 0.495E+02 -.814E+02 0.615E+01 -.334E+01 0.395E+01 0.170E-04 -.820E-05 0.352E-05
0.264E+02 0.631E+02 -.495E+02 -.271E+02 -.654E+02 0.543E+02 0.715E+00 0.229E+01 -.482E+01 0.160E-04 -.400E-05 -.347E-05
-.364E+02 0.599E+02 0.339E+02 0.410E+02 -.618E+02 -.358E+02 -.466E+01 0.189E+01 0.197E+01 0.150E-04 -.412E-05 0.360E-05
0.492E+02 0.582E+02 0.412E+02 -.531E+02 -.600E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 0.142E-04 -.344E-05 -.244E-05
0.716E+02 0.144E+02 0.468E+02 -.755E+02 -.138E+02 -.505E+02 0.388E+01 -.547E+00 0.367E+01 -.377E-05 0.486E-05 -.844E-05
0.564E+02 0.406E+02 -.475E+02 -.587E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.151E-05 0.418E-05 0.165E-04
0.280E+01 0.677E+02 0.277E+02 0.446E+00 -.716E+02 -.295E+02 -.325E+01 0.393E+01 0.175E+01 0.130E-04 -.184E-05 -.388E-05
0.641E+02 -.602E+02 0.933E+02 -.687E+02 0.642E+02 -.990E+02 0.458E+01 -.401E+01 0.566E+01 -.186E-05 -.199E-05 -.119E-04
0.113E+03 0.294E+00 -.450E+02 -.120E+03 -.217E+01 0.484E+02 0.737E+01 0.187E+01 -.337E+01 0.679E-05 -.270E-05 0.137E-04
-.122E+02 -.344E+02 0.487E+02 0.132E+02 0.352E+02 -.515E+02 -.102E+01 -.862E+00 0.286E+01 0.542E-04 -.263E-05 0.301E-04
0.827E+01 -.627E+02 -.271E+02 -.833E+01 0.652E+02 0.290E+02 0.605E-01 -.245E+01 -.190E+01 0.496E-04 -.651E-05 -.131E-04
-.122E+02 0.413E+02 -.854E+01 0.137E+02 -.434E+02 0.101E+02 -.147E+01 0.213E+01 -.159E+01 -.362E-04 0.725E-04 -.298E-04
-.627E+01 0.228E+02 0.569E+02 0.639E+01 -.235E+02 -.599E+02 -.123E+00 0.729E+00 0.299E+01 0.323E-05 0.592E-04 0.616E-04
0.262E+02 0.599E+02 -.164E+01 -.281E+02 -.620E+02 0.391E+00 0.194E+01 0.205E+01 0.125E+01 0.185E-04 -.201E-05 -.321E-04
-.164E+02 0.440E+02 -.318E+02 0.188E+02 -.455E+02 0.331E+02 -.247E+01 0.146E+01 -.124E+01 0.205E-04 0.187E-04 -.436E-04
0.862E+02 -.191E+02 -.262E+02 -.929E+02 0.214E+02 0.251E+02 0.674E+01 -.224E+01 0.112E+01 -.156E-04 0.205E-04 -.121E-04
-.184E+02 -.432E+02 -.788E+02 0.218E+02 0.474E+02 0.835E+02 -.338E+01 -.420E+01 -.474E+01 0.258E-04 0.342E-04 0.100E-05
-.399E+02 -.386E+02 0.700E+02 0.446E+02 0.407E+02 -.748E+02 -.478E+01 -.216E+01 0.489E+01 -.165E-03 -.538E-04 0.141E-03
0.207E+01 -.543E+02 -.591E+02 -.980E+00 0.575E+02 0.653E+02 -.117E+01 -.320E+01 -.632E+01 -.544E-04 -.869E-04 -.188E-03
-.208E+02 -.105E+02 -.859E+02 0.202E+02 0.106E+02 0.911E+02 0.552E+00 -.104E+00 -.523E+01 -.119E-04 0.881E-05 0.607E-05
-.940E+02 0.160E+02 -.784E+01 0.989E+02 -.179E+02 0.699E+01 -.490E+01 0.182E+01 0.844E+00 -.612E-05 0.475E-05 -.485E-05
-.367E+02 -.629E+02 0.746E+02 0.397E+02 0.697E+02 -.775E+02 -.297E+01 -.686E+01 0.287E+01 -.152E-04 0.447E-07 0.278E-05
0.135E+02 -.451E+01 -.821E+02 -.135E+02 0.351E+01 0.876E+02 0.321E-01 0.101E+01 -.532E+01 -.265E-04 0.179E-04 -.451E-05
0.385E+02 0.245E+02 0.364E+01 -.417E+02 -.282E+02 -.597E+01 0.326E+01 0.368E+01 0.237E+01 -.822E-04 0.187E-04 -.545E-04
0.391E+02 -.665E+02 -.109E+02 -.412E+02 0.713E+02 0.101E+02 0.211E+01 -.479E+01 0.774E+00 -.386E-04 -.970E-05 -.198E-04
0.109E+02 -.821E+02 0.139E+02 -.110E+02 0.871E+02 -.161E+02 0.168E+00 -.493E+01 0.214E+01 -.710E-05 -.310E-04 0.107E-04
0.398E+01 -.356E+02 -.736E+02 -.375E+01 0.361E+02 0.789E+02 -.230E+00 -.556E+00 -.532E+01 -.937E-05 -.182E-04 0.158E-04
0.618E+02 -.152E+02 -.444E+00 -.665E+02 0.129E+02 -.658E+00 0.474E+01 0.232E+01 0.110E+01 -.772E-05 -.221E-04 0.694E-05
-.358E+02 -.890E+02 0.868E+02 0.379E+02 0.953E+02 -.918E+02 -.205E+01 -.627E+01 0.504E+01 -.867E-05 -.263E-04 -.112E-05
-.374E+02 -.903E+02 -.710E+02 0.378E+02 0.964E+02 0.767E+02 -.339E+00 -.605E+01 -.568E+01 -.129E-04 -.435E-04 -.851E-05
-.470E+02 0.151E+02 0.513E+02 0.477E+02 -.153E+02 -.543E+02 -.725E+00 0.158E+00 0.298E+01 0.305E-04 0.358E-04 -.149E-04
-.716E+02 0.256E+02 -.192E+02 0.741E+02 -.265E+02 0.209E+02 -.244E+01 0.843E+00 -.171E+01 0.358E-04 0.140E-04 0.133E-04
0.369E+02 0.444E+02 -.144E-02 -.396E+02 -.458E+02 0.985E+00 0.263E+01 0.134E+01 -.985E+00 -.627E-04 0.416E-05 -.223E-06
0.649E+01 0.178E+01 0.527E+02 -.703E+01 0.408E-02 -.552E+02 0.537E+00 -.179E+01 0.249E+01 -.397E-04 0.384E-04 -.137E-04
0.363E+02 -.227E+01 -.284E+02 -.386E+02 0.429E+01 0.286E+02 0.232E+01 -.201E+01 -.192E+00 -.339E-04 0.330E-04 0.300E-05
0.181E+02 0.575E+02 -.252E+02 -.192E+02 -.603E+02 0.256E+02 0.110E+01 0.286E+01 -.390E+00 -.199E-04 -.144E-06 0.149E-04
-.288E+02 -.579E+02 -.553E+02 0.301E+02 0.648E+02 0.570E+02 -.133E+01 -.687E+01 -.167E+01 0.333E-05 0.132E-04 0.135E-05
-.761E+02 0.574E+02 -.449E+02 0.817E+02 -.615E+02 0.464E+02 -.567E+01 0.414E+01 -.147E+01 0.631E-05 0.205E-04 0.277E-06
-.705E+02 0.118E+02 0.648E+02 0.756E+02 -.103E+02 -.696E+02 -.515E+01 -.153E+01 0.477E+01 0.341E-04 0.166E-04 -.217E-04
-.353E+02 0.833E+02 -.330E+02 0.373E+02 -.888E+02 0.373E+02 -.195E+01 0.539E+01 -.432E+01 0.987E-05 -.280E-04 0.258E-04
-----------------------------------------------------------------------------------------------
0.394E+02 -.589E+02 -.315E+02 0.142E-12 0.995E-13 -.178E-12 -.394E+02 0.589E+02 0.315E+02 0.336E-04 0.148E-02 -.411E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.30761 10.55505 4.77324 -0.000419 0.004208 -0.008740
7.86651 7.95197 4.04022 0.007501 -0.002099 0.003911
3.96064 9.13100 3.29207 0.002507 -0.002394 -0.002012
19.49829 12.76083 7.41709 0.004720 0.015261 0.007129
16.60245 11.60645 7.43685 0.044447 0.078671 -0.003373
18.00002 15.50336 7.41495 -0.001476 -0.009681 0.005835
7.92555 9.81553 4.14562 0.000154 0.004412 0.002122
4.90662 10.72555 3.55836 0.002543 -0.004534 -0.002263
10.66919 10.79988 5.28664 0.002588 -0.007516 0.002416
13.34315 9.51057 5.29730 -0.023006 -0.059625 -0.012706
11.09999 8.45726 7.15326 0.006132 0.002759 -0.004482
18.31431 11.48423 6.69934 0.009414 0.020862 -0.013455
19.42791 14.49426 6.74464 -0.021297 -0.014739 -0.009471
19.22271 8.43158 6.64437 0.003323 0.022086 0.005612
17.27580 6.40392 5.58837 0.007251 0.004299 -0.005663
17.12292 7.32241 8.51364 -0.000533 -0.002810 0.005518
8.30408 10.47916 2.67910 -0.004902 -0.023551 0.000765
9.12458 10.22106 5.21054 -0.002473 0.000891 -0.008341
5.64164 11.24144 2.14389 0.007787 -0.003447 0.006130
3.84622 11.94819 3.96147 0.012567 -0.004246 0.003153
18.24445 11.64969 5.05336 -0.012153 0.024093 0.011255
18.90414 9.99010 7.06255 0.025247 -0.036433 0.004519
19.29798 14.27900 5.08741 0.016665 0.003360 0.000070
20.85576 15.32099 6.97941 0.011393 0.018740 0.006109
11.71212 9.54123 5.91089 -0.033392 0.005184 0.012258
10.22672 9.21389 8.43406 -0.013663 -0.006475 -0.007205
14.00011 11.10334 5.38876 -0.013432 0.072978 -0.049042
17.86279 7.38836 6.91592 -0.005621 -0.001128 0.002543
18.17895 7.69738 9.81784 -0.000549 -0.012488 -0.001089
18.32748 5.15002 5.02926 -0.003260 0.013620 -0.014844
5.95930 9.98309 5.65047 -0.001040 -0.002523 -0.001491
6.54237 11.57170 5.13602 0.005338 0.002927 -0.004001
7.53737 10.87965 2.21806 -0.005742 0.005190 -0.009916
7.71203 7.49279 5.02833 -0.001577 -0.004074 -0.006071
8.81843 7.57189 3.63852 -0.007333 -0.003447 0.005793
7.06354 7.60979 3.36983 -0.004453 -0.000263 -0.000862
3.16509 9.25426 2.54117 0.000277 0.004026 -0.000084
3.49467 8.77561 4.22462 -0.002711 0.002169 0.002584
4.63298 8.33482 2.93756 -0.004981 0.002861 0.002492
5.08733 11.70347 1.49570 -0.010132 0.007747 -0.007381
2.99505 11.70113 4.35275 -0.010821 -0.008190 0.007700
11.16110 11.19889 3.93799 -0.001038 0.002681 0.007433
10.63537 11.97649 6.20248 0.000295 0.003711 0.002915
14.06555 8.46231 6.08757 -0.006101 0.019622 -0.014670
13.40816 9.16386 3.84661 -0.002933 -0.013403 -0.012238
10.15564 7.47403 6.54903 0.002009 0.002541 -0.001920
12.28419 7.77253 7.74255 0.001806 -0.002064 -0.003787
9.27798 9.54319 8.27008 0.002103 -0.001737 -0.000195
10.70698 9.82115 9.09426 -0.001788 0.006243 0.003499
14.69013 11.40366 4.70088 -0.040828 -0.026679 0.031451
14.17660 11.54811 6.28810 -0.080507 -0.019390 -0.096250
19.37412 12.79196 8.51351 0.004686 -0.001396 -0.007277
20.51993 12.38506 7.23049 0.011817 0.005591 -0.001542
18.61456 12.49755 4.72638 -0.011356 -0.022289 0.008719
16.60622 11.40834 8.51649 0.013673 0.002150 0.091538
15.94252 10.86820 6.95905 0.086865 -0.034117 0.035771
16.16812 12.60712 7.27178 0.034446 -0.044088 0.020233
17.97748 16.51164 6.97443 -0.000917 0.011970 -0.006124
18.06180 15.61345 8.50919 -0.001002 0.002861 -0.002406
17.03788 15.01969 7.18710 0.006006 0.007289 0.001759
19.53918 15.02687 4.51807 0.000318 -0.004153 -0.000435
20.86644 16.02202 7.64866 0.001714 -0.002018 -0.004357
19.56920 8.33082 5.19302 0.000102 0.003618 0.004511
20.39834 8.02436 7.46602 0.005225 0.002381 0.005625
16.02311 5.76368 6.08131 -0.002134 0.001443 -0.001028
17.03122 7.26122 4.39436 -0.001048 -0.002708 0.002125
16.00727 8.30996 8.60627 -0.004967 -0.001543 0.005679
16.60650 5.93383 8.68893 0.004883 -0.004127 -0.001393
18.37645 8.66901 10.04191 0.002668 0.009680 -0.000259
18.98951 7.11511 10.01412 0.000846 0.004501 0.003238
19.06606 5.37132 4.36528 -0.008243 -0.000711 0.000244
18.61389 4.39477 5.64776 -0.001490 -0.012538 0.003718
-----------------------------------------------------------------------------------
total drift: -0.008719 -0.008651 0.012324
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4649380726 eV
energy without entropy= -383.5152863842 energy(sigma->0) = -383.48172084
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.673 1.507 0.017 2.197
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.948
9 0.677 0.961 0.266 1.904
10 0.679 0.985 0.239 1.903
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.336 1.962
13 0.672 0.959 0.318 1.949
14 0.673 0.966 0.274 1.914
15 0.679 0.981 0.236 1.895
16 0.679 0.979 0.237 1.896
17 1.244 2.949 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.978 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.963 2.234 0.014 3.212
27 0.964 2.235 0.014 3.213
28 0.975 2.195 0.006 3.176
29 0.961 2.241 0.014 3.216
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
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 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
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 0.160 0.004 0.000 0.164
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 0.148 0.006 0.000 0.154
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 0.152
68 0.152 0.001 0.000 0.153
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 3.03 91.90
total amount of memory used by VASP MPI-rank0 563010. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 699.162
User time (sec): 626.961
System time (sec): 72.202
Elapsed time (sec): 701.573
Maximum memory used (kb): 1305576.
Average memory used (kb): N/A
Minor page faults: 376041
Major page faults: 0
Voluntary context switches: 12796