./neb0_image00_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
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 23:25:13
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.356 0.542 0.414- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.352 0.430 0.560- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.449 0.473 0.395- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.635 0.651 0.349- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.603 0.556 0.501- 57 1.10 56 1.10 55 1.10 12 1.87
6 0.647 0.756 0.502- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.333 0.515 0.525- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.418 0.553 0.410- 20 1.66 19 1.69 1 1.86 3 1.87
9 0.228 0.518 0.559- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.185 0.432 0.701- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.208 0.372 0.519- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.592 0.588 0.386- 22 1.64 21 1.67 5 1.87 4 1.88
13 0.629 0.739 0.385- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.586 0.463 0.246- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.555 0.329 0.312- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.653 0.360 0.314- 68 1.49 67 1.49 29 1.72 28 1.75
17 0.346 0.572 0.601- 33 0.98 7 1.66
18 0.278 0.513 0.518- 9 1.64 7 1.65
19 0.431 0.588 0.509- 40 0.97 8 1.69
20 0.431 0.604 0.327- 41 0.98 8 1.66
21 0.541 0.624 0.381- 54 0.99 12 1.67
22 0.592 0.524 0.319- 12 1.64 14 1.64
23 0.574 0.754 0.373- 61 0.97 13 1.68
24 0.657 0.789 0.315- 62 0.97 13 1.66
25 0.208 0.440 0.594- 9 1.75 10 1.75 11 1.76
26 0.202 0.394 0.408- 48 1.02 49 1.02 11 1.72
27 0.135 0.471 0.721- 50 1.02 51 1.02 10 1.73
28 0.598 0.385 0.289- 14 1.73 16 1.75 15 1.76
29 0.694 0.406 0.263- 69 1.02 70 1.02 16 1.72
30 0.531 0.286 0.226- 72 1.02 71 1.02 15 1.72
31 0.346 0.506 0.362- 1 1.10
32 0.341 0.590 0.397- 1 1.10
33 0.376 0.590 0.592- 17 0.98
34 0.343 0.391 0.511- 2 1.10
35 0.336 0.416 0.624- 2 1.10
36 0.388 0.429 0.570- 2 1.10
37 0.485 0.482 0.392- 3 1.10
38 0.440 0.448 0.332- 3 1.10
39 0.443 0.437 0.450- 3 1.10
40 0.462 0.602 0.515- 19 0.97
41 0.463 0.607 0.316- 20 0.98
42 0.226 0.562 0.640- 9 1.49
43 0.199 0.546 0.488- 9 1.49
44 0.179 0.359 0.715- 10 1.49
45 0.217 0.461 0.767- 10 1.49
46 0.252 0.336 0.524- 11 1.49
47 0.171 0.328 0.545- 11 1.49
48 0.229 0.408 0.372- 26 1.02
49 0.174 0.417 0.386- 26 1.02
50 0.134 0.520 0.736- 27 1.02
51 0.107 0.457 0.688- 27 1.02
52 0.668 0.632 0.367- 4 1.10
53 0.634 0.652 0.275- 4 1.11
54 0.543 0.673 0.376- 21 0.99
55 0.635 0.530 0.504- 5 1.10
56 0.576 0.521 0.521- 5 1.10
57 0.603 0.597 0.550- 5 1.10
58 0.642 0.809 0.520- 6 1.10
59 0.683 0.745 0.512- 6 1.10
60 0.628 0.726 0.550- 6 1.10
61 0.564 0.800 0.371- 23 0.97
62 0.675 0.824 0.340- 24 0.97
63 0.538 0.461 0.217- 14 1.49
64 0.615 0.479 0.168- 14 1.49
65 0.575 0.278 0.374- 15 1.49
66 0.518 0.367 0.356- 15 1.49
67 0.662 0.366 0.412- 16 1.49
68 0.657 0.289 0.286- 16 1.49
69 0.707 0.447 0.293- 29 1.02
70 0.697 0.409 0.196- 29 1.02
71 0.509 0.309 0.185- 30 1.02
72 0.548 0.250 0.192- 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)
0.356215080 0.541933750 0.414455310
0.351868040 0.430068780 0.559824460
0.449108760 0.472560800 0.395363290
0.634602740 0.650748720 0.348553130
0.602565460 0.556272680 0.500842570
0.647108940 0.756286540 0.502249190
0.332928710 0.515282170 0.525145860
0.417862370 0.552746870 0.410038600
0.227546850 0.518014210 0.559424750
0.185381330 0.431635160 0.701026380
0.208398830 0.372221130 0.518540130
0.591516860 0.588229490 0.385948830
0.628959910 0.739223090 0.385025970
0.585884280 0.463341840 0.245944890
0.554764580 0.328942680 0.312356880
0.652924190 0.359931720 0.314160680
0.346074970 0.572028650 0.601153230
0.277930720 0.513397800 0.518206060
0.430806400 0.587755550 0.508897740
0.430898940 0.604105920 0.326926820
0.541236420 0.623866890 0.380536530
0.592285250 0.523743590 0.318852320
0.574106830 0.754061960 0.373485710
0.656817040 0.788531640 0.315218390
0.207834510 0.439919260 0.593572380
0.202339520 0.393646580 0.408196110
0.134954880 0.470683940 0.721095830
0.598379000 0.385281610 0.288932140
0.694029760 0.406028100 0.263073790
0.530742740 0.285769370 0.225547940
0.346200160 0.506185420 0.362133910
0.340583390 0.590287850 0.397440840
0.375943950 0.590461740 0.591529840
0.343150300 0.391498290 0.510501790
0.336162950 0.416279350 0.623544980
0.388209100 0.428863690 0.569807550
0.485197220 0.482153820 0.392200340
0.439519990 0.448271230 0.332355630
0.442987890 0.436978830 0.449851890
0.461554210 0.602365310 0.515128500
0.462871420 0.606962150 0.315574510
0.225798070 0.562228610 0.639682370
0.198665880 0.546164600 0.487769920
0.178665610 0.358555830 0.715304440
0.216921650 0.460836610 0.767052120
0.251709720 0.335733580 0.524353220
0.170825570 0.327537480 0.545104780
0.229332070 0.408076560 0.372018420
0.174300270 0.416809910 0.385880730
0.134174750 0.520270750 0.736196480
0.106905990 0.456942840 0.687611320
0.668019450 0.632405230 0.367333130
0.633868430 0.651537700 0.274877120
0.543477490 0.672917930 0.375591590
0.634684990 0.529702240 0.503517950
0.576476420 0.520721170 0.521169140
0.603488540 0.596784680 0.550445960
0.641850150 0.809059340 0.520426460
0.682702340 0.744890440 0.511627320
0.628132600 0.725732350 0.550008340
0.563678950 0.799925780 0.370637950
0.674642860 0.824298820 0.340320010
0.538229950 0.461458050 0.217208320
0.615090350 0.479428830 0.168424460
0.574723880 0.278275940 0.373626480
0.518021020 0.366947380 0.355678270
0.662221570 0.365983400 0.411670930
0.656709370 0.288503570 0.286105740
0.707204750 0.446921990 0.293354190
0.696974790 0.409096740 0.195700640
0.508687970 0.309189270 0.184549610
0.548282330 0.250430490 0.191638490
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)
0.35621508 0.54193375 0.41445531
0.35186804 0.43006878 0.55982446
0.44910876 0.47256080 0.39536329
0.63460274 0.65074872 0.34855313
0.60256546 0.55627268 0.50084257
0.64710894 0.75628654 0.50224919
0.33292871 0.51528217 0.52514586
0.41786237 0.55274687 0.41003860
0.22754685 0.51801421 0.55942475
0.18538133 0.43163516 0.70102638
0.20839883 0.37222113 0.51854013
0.59151686 0.58822949 0.38594883
0.62895991 0.73922309 0.38502597
0.58588428 0.46334184 0.24594489
0.55476458 0.32894268 0.31235688
0.65292419 0.35993172 0.31416068
0.34607497 0.57202865 0.60115323
0.27793072 0.51339780 0.51820606
0.43080640 0.58775555 0.50889774
0.43089894 0.60410592 0.32692682
0.54123642 0.62386689 0.38053653
0.59228525 0.52374359 0.31885232
0.57410683 0.75406196 0.37348571
0.65681704 0.78853164 0.31521839
0.20783451 0.43991926 0.59357238
0.20233952 0.39364658 0.40819611
0.13495488 0.47068394 0.72109583
0.59837900 0.38528161 0.28893214
0.69402976 0.40602810 0.26307379
0.53074274 0.28576937 0.22554794
0.34620016 0.50618542 0.36213391
0.34058339 0.59028785 0.39744084
0.37594395 0.59046174 0.59152984
0.34315030 0.39149829 0.51050179
0.33616295 0.41627935 0.62354498
0.38820910 0.42886369 0.56980755
0.48519722 0.48215382 0.39220034
0.43951999 0.44827123 0.33235563
0.44298789 0.43697883 0.44985189
0.46155421 0.60236531 0.51512850
0.46287142 0.60696215 0.31557451
0.22579807 0.56222861 0.63968237
0.19866588 0.54616460 0.48776992
0.17866561 0.35855583 0.71530444
0.21692165 0.46083661 0.76705212
0.25170972 0.33573358 0.52435322
0.17082557 0.32753748 0.54510478
0.22933207 0.40807656 0.37201842
0.17430027 0.41680991 0.38588073
0.13417475 0.52027075 0.73619648
0.10690599 0.45694284 0.68761132
0.66801945 0.63240523 0.36733313
0.63386843 0.65153770 0.27487712
0.54347749 0.67291793 0.37559159
0.63468499 0.52970224 0.50351795
0.57647642 0.52072117 0.52116914
0.60348854 0.59678468 0.55044596
0.64185015 0.80905934 0.52042646
0.68270234 0.74489044 0.51162732
0.62813260 0.72573235 0.55000834
0.56367895 0.79992578 0.37063795
0.67464286 0.82429882 0.34032001
0.53822995 0.46145805 0.21720832
0.61509035 0.47942883 0.16842446
0.57472388 0.27827594 0.37362648
0.51802102 0.36694738 0.35567827
0.66222157 0.36598340 0.41167093
0.65670937 0.28850357 0.28610574
0.70720475 0.44692199 0.29335419
0.69697479 0.40909674 0.19570064
0.50868797 0.30918927 0.18454961
0.54828233 0.25043049 0.19163849
position of ions in cartesian coordinates (Angst):
10.68645240 10.83867500 6.21682965
10.55604120 8.60137560 8.39736690
13.47326280 9.45121600 5.93044935
19.03808220 13.01497440 5.22829695
18.07696380 11.12545360 7.51263855
19.41326820 15.12573080 7.53373785
9.98786130 10.30564340 7.87718790
12.53587110 11.05493740 6.15057900
6.82640550 10.36028420 8.39137125
5.56143990 8.63270320 10.51539570
6.25196490 7.44442260 7.77810195
17.74550580 11.76458980 5.78923245
18.86879730 14.78446180 5.77538955
17.57652840 9.26683680 3.68917335
16.64293740 6.57885360 4.68535320
19.58772570 7.19863440 4.71241020
10.38224910 11.44057300 9.01729845
8.33792160 10.26795600 7.77309090
12.92419200 11.75511100 7.63346610
12.92696820 12.08211840 4.90390230
16.23709260 12.47733780 5.70804795
17.76855750 10.47487180 4.78278480
17.22320490 15.08123920 5.60228565
19.70451120 15.77063280 4.72827585
6.23503530 8.79838520 8.90358570
6.07018560 7.87293160 6.12294165
4.04864640 9.41367880 10.81643745
17.95137000 7.70563220 4.33398210
20.82089280 8.12056200 3.94610685
15.92228220 5.71538740 3.38321910
10.38600480 10.12370840 5.43200865
10.21750170 11.80575700 5.96161260
11.27831850 11.80923480 8.87294760
10.29450900 7.82996580 7.65752685
10.08488850 8.32558700 9.35317470
11.64627300 8.57727380 8.54711325
14.55591660 9.64307640 5.88300510
13.18559970 8.96542460 4.98533445
13.28963670 8.73957660 6.74777835
13.84662630 12.04730620 7.72692750
13.88614260 12.13924300 4.73361765
6.77394210 11.24457220 9.59523555
5.95997640 10.92329200 7.31654880
5.35996830 7.17111660 10.72956660
6.50764950 9.21673220 11.50578180
7.55129160 6.71467160 7.86529830
5.12476710 6.55074960 8.17657170
6.87996210 8.16153120 5.58027630
5.22900810 8.33619820 5.78821095
4.02524250 10.40541500 11.04294720
3.20717970 9.13885680 10.31416980
20.04058350 12.64810460 5.50999695
19.01605290 13.03075400 4.12315680
16.30432470 13.45835860 5.63387385
19.04054970 10.59404480 7.55276925
17.29429260 10.41442340 7.81753710
18.10465620 11.93569360 8.25668940
19.25550450 16.18118680 7.80639690
20.48107020 14.89780880 7.67440980
18.84397800 14.51464700 8.25012510
16.91036850 15.99851560 5.55956925
20.23928580 16.48597640 5.10480015
16.14689850 9.22916100 3.25812480
18.45271050 9.58857660 2.52636690
17.24171640 5.56551880 5.60439720
15.54063060 7.33894760 5.33517405
19.86664710 7.31966800 6.17506395
19.70128110 5.77007140 4.29158610
21.21614250 8.93843980 4.40031285
20.90924370 8.18193480 2.93550960
15.26063910 6.18378540 2.76824415
16.44846990 5.00860980 2.87457735
--------------------------------------------------------------------------------------------------------
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 1508450. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2384
Maximum index for augmentation-charges 4249 (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 : 322
total energy-change (2. order) : 0.1509492E+04 (-0.4350796E+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 = 15219.95428470
-Hartree energ DENC = -20738.43887958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75528680
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00047565
eigenvalues EBANDS = -1041.62941623
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1509.49170351 eV
energy without entropy = 1509.49122787 energy(sigma->0) = 1509.49154497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1257981E+04 (-0.1180059E+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 = 15219.95428470
-Hartree energ DENC = -20738.43887958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75528680
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02421755
eigenvalues EBANDS = -2299.63384738
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 251.51101427 eV
energy without entropy = 251.48679672 energy(sigma->0) = 251.50294175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6075764E+03 (-0.6035413E+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 = 15219.95428470
-Hartree energ DENC = -20738.43887958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75528680
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02049828
eigenvalues EBANDS = -2907.20656687
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.06542449 eV
energy without entropy = -356.08592277 energy(sigma->0) = -356.07225725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7723234E+02 (-0.7690749E+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 = 15219.95428470
-Hartree energ DENC = -20738.43887958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75528680
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03380277
eigenvalues EBANDS = -2984.45221324
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.29776637 eV
energy without entropy = -433.33156914 energy(sigma->0) = -433.30903396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1827683E+01 (-0.1824780E+01)
number of electron 183.9999891 magnetization
augmentation part 8.2893872 magnetization
Broyden mixing:
rms(total) = 0.42619E+01 rms(broyden)= 0.42593E+01
rms(prec ) = 0.44216E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.95428470
-Hartree energ DENC = -20738.43887958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75528680
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03426331
eigenvalues EBANDS = -2986.28035638
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.12544897 eV
energy without entropy = -435.15971228 energy(sigma->0) = -435.13687007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4594472E+02 (-0.1491556E+02)
number of electron 183.9999912 magnetization
augmentation part 6.4037694 magnetization
Broyden mixing:
rms(total) = 0.20839E+01 rms(broyden)= 0.20831E+01
rms(prec ) = 0.21215E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1511
1.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.95428470
-Hartree energ DENC = -21165.09736169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.09293354
PAW double counting = 10129.10354043 -9983.61212716
entropy T*S EENTRO = 0.04421128
eigenvalues EBANDS = -2533.90791338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.18072668 eV
energy without entropy = -389.22493797 energy(sigma->0) = -389.19546378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3453241E+01 (-0.1268134E+01)
number of electron 183.9999915 magnetization
augmentation part 6.1069974 magnetization
Broyden mixing:
rms(total) = 0.10395E+01 rms(broyden)= 0.10392E+01
rms(prec ) = 0.10647E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2869
1.2869 1.2869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.95428470
-Hartree energ DENC = -21305.44317878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.30823648
PAW double counting = 15053.86817676 -14909.10622326
entropy T*S EENTRO = 0.05149283
eigenvalues EBANDS = -2397.60197974
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.72748542 eV
energy without entropy = -385.77897825 energy(sigma->0) = -385.74464969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1406569E+01 (-0.3017968E+00)
number of electron 183.9999914 magnetization
augmentation part 6.2037801 magnetization
Broyden mixing:
rms(total) = 0.43065E+00 rms(broyden)= 0.43060E+00
rms(prec ) = 0.44905E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
2.2716 1.0728 1.0728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.95428470
-Hartree energ DENC = -21375.27537285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.24455412
PAW double counting = 17249.50439932 -17104.95888767
entropy T*S EENTRO = 0.01558970
eigenvalues EBANDS = -2330.04718943
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.32091653 eV
energy without entropy = -384.33650623 energy(sigma->0) = -384.32611309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.5695158E+00 (-0.6727086E-01)
number of electron 183.9999914 magnetization
augmentation part 6.1743146 magnetization
Broyden mixing:
rms(total) = 0.95608E-01 rms(broyden)= 0.95535E-01
rms(prec ) = 0.11515E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3808
2.2805 1.0143 1.0143 1.2140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.95428470
-Hartree energ DENC = -21456.98887156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.46631147
PAW double counting = 18942.38838040 -18798.15099535
entropy T*S EENTRO = 0.02261908
eigenvalues EBANDS = -2251.68483506
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.75140073 eV
energy without entropy = -383.77401981 energy(sigma->0) = -383.75894043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.5791658E-01 (-0.1135597E-01)
number of electron 183.9999915 magnetization
augmentation part 6.1633469 magnetization
Broyden mixing:
rms(total) = 0.68720E-01 rms(broyden)= 0.68685E-01
rms(prec ) = 0.84845E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3547
2.2274 1.4868 1.0874 1.0874 0.8847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.95428470
-Hartree energ DENC = -21477.89411033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.02259904
PAW double counting = 19008.04008250 -18863.75833788
entropy T*S EENTRO = 0.02994149
eigenvalues EBANDS = -2231.32964927
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69348416 eV
energy without entropy = -383.72342565 energy(sigma->0) = -383.70346465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2643051E-01 (-0.2932221E-02)
number of electron 183.9999915 magnetization
augmentation part 6.1629216 magnetization
Broyden mixing:
rms(total) = 0.49605E-01 rms(broyden)= 0.49535E-01
rms(prec ) = 0.64398E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2895
2.2092 1.5906 1.1023 1.1023 0.8663 0.8663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.95428470
-Hartree energ DENC = -21494.11823498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.31152113
PAW double counting = 19001.36951457 -18857.01969456
entropy T*S EENTRO = 0.02761743
eigenvalues EBANDS = -2215.43376753
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66705365 eV
energy without entropy = -383.69467108 energy(sigma->0) = -383.67625946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.8856658E-02 (-0.3301070E-02)
number of electron 183.9999915 magnetization
augmentation part 6.1614794 magnetization
Broyden mixing:
rms(total) = 0.41346E-01 rms(broyden)= 0.41224E-01
rms(prec ) = 0.54667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3242
2.4099 2.4099 1.1027 1.1027 0.8448 0.8448 0.5549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.95428470
-Hartree energ DENC = -21504.08770741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.49594464
PAW double counting = 18999.37899980 -18855.00940291
entropy T*S EENTRO = 0.02973414
eigenvalues EBANDS = -2205.66175555
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65819699 eV
energy without entropy = -383.68793113 energy(sigma->0) = -383.66810837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1321290E-01 (-0.3087620E-02)
number of electron 183.9999915 magnetization
augmentation part 6.1605648 magnetization
Broyden mixing:
rms(total) = 0.22668E-01 rms(broyden)= 0.22555E-01
rms(prec ) = 0.33473E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3470
2.8108 2.5861 0.9512 0.9512 1.0428 1.0428 0.9440 0.4468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.95428470
-Hartree energ DENC = -21522.01519757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79173093
PAW double counting = 18979.83517412 -18835.41615257
entropy T*S EENTRO = 0.02928338
eigenvalues EBANDS = -2188.06581266
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.64498409 eV
energy without entropy = -383.67426747 energy(sigma->0) = -383.65474521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1589633E-02 (-0.1070046E-02)
number of electron 183.9999915 magnetization
augmentation part 6.1575676 magnetization
Broyden mixing:
rms(total) = 0.15295E-01 rms(broyden)= 0.15289E-01
rms(prec ) = 0.23161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4033
3.2965 2.5324 1.3086 1.3086 1.0052 1.0052 0.8547 0.8547 0.4634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.95428470
-Hartree energ DENC = -21535.02134935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98937231
PAW double counting = 18968.71340897 -18824.27837725
entropy T*S EENTRO = 0.03027200
eigenvalues EBANDS = -2175.27589070
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.64657372 eV
energy without entropy = -383.67684572 energy(sigma->0) = -383.65666439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1318383E-01 (-0.7907955E-03)
number of electron 183.9999915 magnetization
augmentation part 6.1557288 magnetization
Broyden mixing:
rms(total) = 0.11604E-01 rms(broyden)= 0.11555E-01
rms(prec ) = 0.15870E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4693
3.9007 2.4758 1.8591 1.3129 0.9668 0.9668 0.9342 0.9342 0.8703 0.4719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.95428470
-Hartree energ DENC = -21547.54475462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09824761
PAW double counting = 18940.66901861 -18796.22540582
entropy T*S EENTRO = 0.03225009
eigenvalues EBANDS = -2162.88510371
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65975755 eV
energy without entropy = -383.69200764 energy(sigma->0) = -383.67050758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1037853E-01 (-0.4358336E-03)
number of electron 183.9999915 magnetization
augmentation part 6.1560083 magnetization
Broyden mixing:
rms(total) = 0.74699E-02 rms(broyden)= 0.74544E-02
rms(prec ) = 0.10267E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4838
4.4059 2.4750 2.0667 1.0279 1.0279 1.1805 1.0594 1.0594 0.7749 0.7749
0.4696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.95428470
-Hartree energ DENC = -21554.59697361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14234454
PAW double counting = 18932.81887170 -18788.37158416
entropy T*S EENTRO = 0.03388474
eigenvalues EBANDS = -2155.89266958
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67013608 eV
energy without entropy = -383.70402082 energy(sigma->0) = -383.68143099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6911118E-02 (-0.1093768E-03)
number of electron 183.9999915 magnetization
augmentation part 6.1561483 magnetization
Broyden mixing:
rms(total) = 0.91181E-02 rms(broyden)= 0.90987E-02
rms(prec ) = 0.11496E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4475
4.5724 2.5092 2.0311 1.3175 1.0262 1.0262 1.0790 1.0790 0.8029 0.8029
0.6489 0.4744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.95428470
-Hartree energ DENC = -21557.82173355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15258506
PAW double counting = 18931.80122057 -18787.35160708
entropy T*S EENTRO = 0.03655760
eigenvalues EBANDS = -2152.69006009
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67704720 eV
energy without entropy = -383.71360479 energy(sigma->0) = -383.68923306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.2549191E-02 (-0.5847567E-04)
number of electron 183.9999915 magnetization
augmentation part 6.1561309 magnetization
Broyden mixing:
rms(total) = 0.11137E-01 rms(broyden)= 0.11123E-01
rms(prec ) = 0.14097E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4900
5.0495 2.4681 2.4681 0.8860 1.1215 1.1215 1.0884 1.0884 1.0737 0.8816
0.8816 0.7687 0.4724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.95428470
-Hartree energ DENC = -21558.66299443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15208149
PAW double counting = 18933.23958071 -18788.78953529
entropy T*S EENTRO = 0.03887476
eigenvalues EBANDS = -2151.85359393
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67959639 eV
energy without entropy = -383.71847115 energy(sigma->0) = -383.69255464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1157382E-02 (-0.6976899E-04)
number of electron 183.9999915 magnetization
augmentation part 6.1561052 magnetization
Broyden mixing:
rms(total) = 0.60188E-02 rms(broyden)= 0.59760E-02
rms(prec ) = 0.75451E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4804
5.2572 2.5199 2.5199 1.0767 1.2741 1.2741 1.0562 1.0035 1.0035 0.9453
0.9453 0.8450 0.4730 0.5320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.95428470
-Hartree energ DENC = -21559.86185567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16304110
PAW double counting = 18932.96480756 -18788.51481938
entropy T*S EENTRO = 0.03439535
eigenvalues EBANDS = -2150.66231301
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68075377 eV
energy without entropy = -383.71514912 energy(sigma->0) = -383.69221889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4896239E-02 (-0.8172404E-04)
number of electron 183.9999915 magnetization
augmentation part 6.1561273 magnetization
Broyden mixing:
rms(total) = 0.38739E-02 rms(broyden)= 0.38543E-02
rms(prec ) = 0.50619E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5270
5.8712 2.8724 2.3767 1.1479 1.4399 1.2199 1.2199 1.1344 1.1344 0.8775
0.8775 0.7545 0.7535 0.7535 0.4724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.95428470
-Hartree energ DENC = -21560.72818616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16054345
PAW double counting = 18937.33281360 -18792.88236211
entropy T*S EENTRO = 0.03269741
eigenvalues EBANDS = -2149.79714650
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68565001 eV
energy without entropy = -383.71834742 energy(sigma->0) = -383.69654915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6158705E-02 (-0.3297416E-04)
number of electron 183.9999915 magnetization
augmentation part 6.1559362 magnetization
Broyden mixing:
rms(total) = 0.30865E-02 rms(broyden)= 0.30787E-02
rms(prec ) = 0.38182E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5529
6.3774 2.9354 1.1679 2.3602 1.2429 1.2429 1.3361 1.2840 1.2840 0.9159
0.9159 0.9934 0.8355 0.8355 0.4726 0.6473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.95428470
-Hartree energ DENC = -21561.77689374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15139875
PAW double counting = 18939.93125361 -18795.47964333
entropy T*S EENTRO = 0.03197067
eigenvalues EBANDS = -2148.74588497
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69180872 eV
energy without entropy = -383.72377939 energy(sigma->0) = -383.70246561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3555169E-02 (-0.2098941E-04)
number of electron 183.9999915 magnetization
augmentation part 6.1558679 magnetization
Broyden mixing:
rms(total) = 0.17530E-02 rms(broyden)= 0.17428E-02
rms(prec ) = 0.23057E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6760
7.2230 3.8450 1.1723 2.3585 2.3585 1.2339 1.2339 1.1816 1.1816 0.9327
0.9327 1.0470 1.0470 0.8000 0.8000 0.4726 0.6724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.95428470
-Hartree energ DENC = -21562.31391871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14854339
PAW double counting = 18940.72985274 -18796.27756208
entropy T*S EENTRO = 0.03125014
eigenvalues EBANDS = -2148.20951965
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69536388 eV
energy without entropy = -383.72661402 energy(sigma->0) = -383.70578060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.4442916E-02 (-0.3434979E-04)
number of electron 183.9999915 magnetization
augmentation part 6.1557066 magnetization
Broyden mixing:
rms(total) = 0.10275E-02 rms(broyden)= 0.10178E-02
rms(prec ) = 0.13075E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6860
7.6646 3.9738 2.4557 2.4557 1.1711 1.3420 1.3420 1.1694 1.1694 1.1110
1.1110 0.8841 0.8841 0.9560 0.4726 0.7638 0.7638 0.6587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.95428470
-Hartree energ DENC = -21562.75646204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14114632
PAW double counting = 18943.26313359 -18798.81095535
entropy T*S EENTRO = 0.03055208
eigenvalues EBANDS = -2147.76321170
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69980680 eV
energy without entropy = -383.73035888 energy(sigma->0) = -383.70999083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8036603E-03 (-0.3996462E-05)
number of electron 183.9999915 magnetization
augmentation part 6.1556728 magnetization
Broyden mixing:
rms(total) = 0.87608E-03 rms(broyden)= 0.87564E-03
rms(prec ) = 0.10650E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6693
7.7833 4.0697 2.4967 2.4967 1.1708 1.5108 1.5108 1.1238 1.1238 1.1098
1.1098 1.0126 0.8879 0.8879 0.4726 0.7735 0.7735 0.7575 0.6442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.95428470
-Hartree energ DENC = -21562.85246405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14055228
PAW double counting = 18942.84410803 -18798.39160962
entropy T*S EENTRO = 0.03067248
eigenvalues EBANDS = -2147.66785987
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70061046 eV
energy without entropy = -383.73128294 energy(sigma->0) = -383.71083462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.6421692E-03 (-0.2125860E-05)
number of electron 183.9999915 magnetization
augmentation part 6.1557013 magnetization
Broyden mixing:
rms(total) = 0.52200E-03 rms(broyden)= 0.52068E-03
rms(prec ) = 0.66830E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7338
8.2347 4.5982 1.1706 2.5602 2.5602 2.0731 1.2005 1.2005 1.3193 1.3193
1.1150 1.1150 0.8858 0.8858 0.4726 0.9337 0.8062 0.8062 0.7582 0.6612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.95428470
-Hartree energ DENC = -21562.85979310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13919414
PAW double counting = 18941.95670525 -18797.50416347
entropy T*S EENTRO = 0.03079045
eigenvalues EBANDS = -2147.65997620
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70125263 eV
energy without entropy = -383.73204308 energy(sigma->0) = -383.71151611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.5329687E-03 (-0.2999472E-05)
number of electron 183.9999915 magnetization
augmentation part 6.1556961 magnetization
Broyden mixing:
rms(total) = 0.40849E-03 rms(broyden)= 0.40751E-03
rms(prec ) = 0.47742E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7405
8.3270 4.9991 2.6995 2.6995 1.1705 1.7350 1.7350 1.0852 1.0852 1.1490
1.1490 1.1781 1.1781 0.9148 0.9148 0.4726 0.9743 0.8739 0.7779 0.7779
0.6539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.95428470
-Hartree energ DENC = -21562.89637706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13868196
PAW double counting = 18941.48128700 -18797.02895667
entropy T*S EENTRO = 0.03095641
eigenvalues EBANDS = -2147.62336754
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70178560 eV
energy without entropy = -383.73274201 energy(sigma->0) = -383.71210440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1709695E-03 (-0.5188888E-06)
number of electron 183.9999915 magnetization
augmentation part 6.1556856 magnetization
Broyden mixing:
rms(total) = 0.21794E-03 rms(broyden)= 0.21696E-03
rms(prec ) = 0.26741E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7528
8.4212 5.2126 2.7717 2.7717 1.1705 2.0089 2.0089 1.1363 1.1363 1.2344
1.2344 1.0618 1.0618 0.9084 0.9084 1.0213 1.0213 0.4726 0.7885 0.7885
0.7674 0.6552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.95428470
-Hartree energ DENC = -21562.89576515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13832565
PAW double counting = 18941.46615162 -18797.01386786
entropy T*S EENTRO = 0.03103233
eigenvalues EBANDS = -2147.62382345
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70195657 eV
energy without entropy = -383.73298890 energy(sigma->0) = -383.71230068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8715665E-04 (-0.2980672E-06)
number of electron 183.9999915 magnetization
augmentation part 6.1556678 magnetization
Broyden mixing:
rms(total) = 0.15196E-03 rms(broyden)= 0.15142E-03
rms(prec ) = 0.19427E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7790
8.4844 5.6299 3.0689 2.7859 1.1705 2.3437 1.7041 1.5585 1.2805 1.2805
1.1010 1.1010 0.4726 1.0717 1.0717 0.8999 0.8999 0.9648 0.9648 0.7905
0.7905 0.8278 0.6550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.95428470
-Hartree energ DENC = -21562.91280585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13849999
PAW double counting = 18941.53510071 -18797.08284100
entropy T*S EENTRO = 0.03109204
eigenvalues EBANDS = -2147.60707990
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70204373 eV
energy without entropy = -383.73313576 energy(sigma->0) = -383.71240774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.6401882E-04 (-0.1914162E-06)
number of electron 183.9999915 magnetization
augmentation part 6.1556695 magnetization
Broyden mixing:
rms(total) = 0.11675E-03 rms(broyden)= 0.11666E-03
rms(prec ) = 0.14599E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8136
8.7205 5.9457 3.5783 1.1705 2.5384 2.2733 1.9363 1.9363 1.1654 1.1654
1.3347 1.1438 1.1438 1.1001 1.1001 1.0773 0.9061 0.9061 0.4726 0.7848
0.7848 0.8798 0.8077 0.6546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.95428470
-Hartree energ DENC = -21562.91969676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13855878
PAW double counting = 18941.53530326 -18797.08305378
entropy T*S EENTRO = 0.03109753
eigenvalues EBANDS = -2147.60030708
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70210774 eV
energy without entropy = -383.73320528 energy(sigma->0) = -383.71247359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3266691E-04 (-0.1632474E-06)
number of electron 183.9999915 magnetization
augmentation part 6.1556889 magnetization
Broyden mixing:
rms(total) = 0.11375E-03 rms(broyden)= 0.11351E-03
rms(prec ) = 0.12331E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8086
8.7146 6.1203 3.7072 1.1705 2.5056 2.2151 2.2151 2.2082 1.2803 1.2803
1.0953 1.0953 1.2072 1.1742 1.0283 1.0283 0.9044 0.9044 0.4726 0.9304
0.9304 0.7882 0.7882 0.7963 0.6551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.95428470
-Hartree energ DENC = -21562.91769467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13840208
PAW double counting = 18941.40594647 -18796.95362741
entropy T*S EENTRO = 0.03103978
eigenvalues EBANDS = -2147.60219696
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70214041 eV
energy without entropy = -383.73318019 energy(sigma->0) = -383.71248701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1080464E-04 (-0.5923501E-07)
number of electron 183.9999915 magnetization
augmentation part 6.1556841 magnetization
Broyden mixing:
rms(total) = 0.63888E-04 rms(broyden)= 0.63734E-04
rms(prec ) = 0.71704E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8174
8.7853 6.3065 3.7927 1.1705 2.4360 2.4360 2.2218 2.2218 1.4146 1.4146
1.1792 1.1792 1.2066 1.1028 1.1028 0.4726 1.0742 1.0742 0.9040 0.9040
0.7868 0.7868 0.9037 0.9037 0.8162 0.6549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.95428470
-Hartree energ DENC = -21562.92008122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13855573
PAW double counting = 18941.44845566 -18796.99615154
entropy T*S EENTRO = 0.03101712
eigenvalues EBANDS = -2147.59993725
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70215122 eV
energy without entropy = -383.73316833 energy(sigma->0) = -383.71249025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.6720522E-05 (-0.4680251E-07)
number of electron 183.9999915 magnetization
augmentation part 6.1556841 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15219.95428470
-Hartree energ DENC = -21562.92325992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13866472
PAW double counting = 18941.51801409 -18797.06573412
entropy T*S EENTRO = 0.03101582
eigenvalues EBANDS = -2147.59684881
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70215794 eV
energy without entropy = -383.73317376 energy(sigma->0) = -383.71249654
--------------------------------------------------------------------------------------------------------
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 -57.3069 2 -57.2992 3 -57.4841 4 -57.9431 5 -57.8580
6 -58.2648 7 -92.9452 8 -93.0406 9 -93.0980 10 -92.8812
11 -92.8559 12 -93.5423 13 -93.8341 14 -93.4447 15 -93.0928
16 -93.1972 17 -79.2549 18 -79.7010 19 -79.9838 20 -79.6326
21 -79.9410 22 -80.1364 23 -80.7707 24 -80.5243 25 -72.0105
26 -72.2322 27 -72.3808 28 -72.2444 29 -72.7089 30 -72.4883
31 -41.4020 32 -41.3178 33 -43.3420 34 -41.1149 35 -41.0730
36 -41.1373 37 -41.3193 38 -41.2861 39 -41.2843 40 -44.2954
41 -43.8577 42 -39.8730 43 -39.7790 44 -39.9138 45 -39.9029
46 -39.8265 47 -39.8743 48 -42.9567 49 -42.9713 50 -43.0728
51 -43.0879 52 -42.0358 53 -41.9627 54 -43.8324 55 -41.6518
56 -41.6268 57 -41.6928 58 -42.0817 59 -42.0506 60 -42.0261
61 -45.0847 62 -44.9456 63 -40.2082 64 -40.1619 65 -40.1614
66 -40.1354 67 -40.1276 68 -40.1335 69 -43.4378 70 -43.4047
71 -43.1975 72 -43.2119
E-fermi : -5.2360 XC(G=0): -1.0359 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2969 2.00000
2 -24.7765 2.00000
3 -24.5021 2.00000
4 -24.4749 2.00000
5 -24.0037 2.00000
6 -23.9907 2.00000
7 -23.8841 2.00000
8 -23.4660 2.00000
9 -20.8797 2.00000
10 -20.6318 2.00000
11 -20.5559 2.00000
12 -20.3807 2.00000
13 -19.8869 2.00000
14 -19.5793 2.00000
15 -17.5507 2.00000
16 -17.0812 2.00000
17 -16.8767 2.00000
18 -16.6796 2.00000
19 -16.3961 2.00000
20 -16.0633 2.00000
21 -14.1218 2.00000
22 -13.7154 2.00000
23 -13.5054 2.00000
24 -13.0713 2.00000
25 -12.8485 2.00000
26 -12.8240 2.00000
27 -12.8050 2.00000
28 -12.6004 2.00000
29 -12.1942 2.00000
30 -12.0150 2.00000
31 -11.8436 2.00000
32 -11.8378 2.00000
33 -11.6222 2.00000
34 -11.5431 2.00000
35 -11.4517 2.00000
36 -11.3720 2.00000
37 -10.9192 2.00000
38 -10.5070 2.00000
39 -10.4390 2.00000
40 -10.3114 2.00000
41 -10.1120 2.00000
42 -9.9818 2.00000
43 -9.8992 2.00000
44 -9.8475 2.00000
45 -9.7321 2.00000
46 -9.7103 2.00000
47 -9.6482 2.00000
48 -9.6248 2.00000
49 -9.4821 2.00000
50 -9.4485 2.00000
51 -9.4112 2.00000
52 -9.2830 2.00000
53 -9.1667 2.00000
54 -9.0999 2.00000
55 -9.0537 2.00000
56 -8.9613 2.00000
57 -8.8878 2.00000
58 -8.8284 2.00000
59 -8.8026 2.00000
60 -8.5479 2.00000
61 -8.5047 2.00000
62 -8.5007 2.00000
63 -8.3722 2.00000
64 -8.2729 2.00000
65 -8.2665 2.00000
66 -8.1750 2.00000
67 -8.0486 2.00000
68 -7.8809 2.00000
69 -7.8705 2.00000
70 -7.6929 2.00000
71 -7.6222 2.00000
72 -7.5382 2.00000
73 -7.4722 2.00000
74 -7.4467 2.00000
75 -7.4005 2.00000
76 -7.1910 2.00000
77 -7.1537 2.00000
78 -7.1338 2.00000
79 -7.0273 2.00000
80 -6.9927 2.00000
81 -6.7670 2.00000
82 -6.6012 2.00000
83 -6.5765 2.00000
84 -6.4030 2.00000
85 -6.3549 2.00000
86 -6.3073 2.00000
87 -6.1207 2.00000
88 -5.8360 2.00019
89 -5.7883 2.00067
90 -5.6224 2.01978
91 -5.4428 2.05665
92 -5.3769 1.92272
93 -1.0503 -0.00000
94 -0.6339 -0.00000
95 -0.4679 -0.00000
96 -0.3915 -0.00000
97 -0.3392 -0.00000
98 -0.2048 -0.00000
99 -0.1148 -0.00000
100 0.0691 -0.00000
101 0.0978 0.00000
102 0.1296 0.00000
103 0.1794 0.00000
104 0.2831 0.00000
105 0.3229 0.00000
106 0.3715 0.00000
107 0.4162 0.00000
108 0.4411 0.00000
109 0.4920 0.00000
110 0.5102 0.00000
111 0.5321 0.00000
112 0.6070 0.00000
113 0.6318 0.00000
114 0.6353 0.00000
115 0.7204 0.00000
116 0.7261 0.00000
117 0.7430 0.00000
118 0.7890 0.00000
119 0.8163 0.00000
120 0.8728 0.00000
121 0.8999 0.00000
122 0.9248 0.00000
123 0.9406 0.00000
124 0.9774 0.00000
125 0.9977 0.00000
126 1.0242 0.00000
127 1.0359 0.00000
128 1.0621 0.00000
129 1.0847 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
10.163 13.514 0.001 -0.003 -0.001 -0.002 0.009 0.004
13.514 17.968 0.001 -0.004 -0.002 -0.003 0.012 0.006
0.001 0.001 -4.302 -0.002 0.001 8.418 0.004 -0.002
-0.003 -0.004 -0.002 -4.297 -0.002 0.004 8.410 0.003
-0.001 -0.002 0.001 -0.002 -4.296 -0.002 0.003 8.407
-0.002 -0.003 8.418 0.004 -0.002 -18.607 -0.008 0.004
0.009 0.012 0.004 8.410 0.003 -0.008 -18.591 -0.006
0.004 0.006 -0.002 0.003 8.407 0.004 -0.006 -18.586
total augmentation occupancy for first ion, spin component: 1
7.257 -3.075 0.056 -0.173 -0.110 0.008 -0.027 -0.017
-3.075 1.328 -0.041 0.139 0.083 -0.004 0.015 0.009
0.056 -0.041 1.592 -0.001 0.000 0.139 0.005 -0.003
-0.173 0.139 -0.001 1.596 -0.005 0.005 0.129 0.003
-0.110 0.083 0.000 -0.005 1.595 -0.003 0.003 0.126
0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000
-0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001
-0.017 0.009 -0.003 0.003 0.126 -0.000 0.001 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 4868.53944 5010.60941 5340.79299 2140.40796 905.04976 -2131.79080
Hartree 6645.90044 7076.22418 7840.79342 1867.11263 734.75781 -1951.39285
E(xc) -723.03916 -723.71745 -724.89656 0.68819 0.41208 -0.20140
Local -13448.75551-14063.75460-15217.95589 -3980.75463 -1612.90345 4087.76984
n-local -64.75304 -63.02290 -66.71930 0.58023 0.57112 0.58169
augment 8.15217 9.82295 13.57723 -1.42924 -1.08079 -0.17606
Kinetic 2689.23423 2729.76374 2790.04926 -26.72263 -26.56911 -4.75704
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.9586826 -11.3119263 -11.5960894 -0.1174938 0.2374353 0.0333822
in kB -2.1288811 -2.0137458 -2.0643324 -0.0209162 0.0422682 0.0059427
external PRESSURE = -2.0689864 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
-----------------------------------------------------------------------------------------------
0.106E+03 -.267E+02 0.113E+03 -.104E+03 0.260E+02 -.110E+03 -.141E+01 0.659E+00 -.305E+01 0.186E-05 0.284E-04 -.521E-04
-.906E+01 0.157E+03 -.718E+02 0.795E+01 -.154E+03 0.710E+02 0.114E+01 -.285E+01 0.862E+00 0.853E-04 -.664E-04 0.789E-04
0.442E+00 0.127E+03 0.258E+02 -.209E+01 -.124E+03 -.253E+02 0.165E+01 -.246E+01 -.549E+00 -.122E-04 -.581E-04 0.213E-04
-.169E+03 -.223E+02 0.520E+02 0.166E+03 0.225E+02 -.498E+02 0.299E+01 -.258E+00 -.218E+01 -.470E-04 -.647E-04 -.573E-04
-.974E+02 0.410E+02 -.172E+03 0.967E+02 -.400E+02 0.169E+03 0.679E+00 -.969E+00 0.283E+01 -.556E-05 -.956E-04 0.740E-04
-.114E+03 -.935E+02 -.136E+03 0.113E+03 0.928E+02 0.133E+03 0.932E+00 0.688E+00 0.269E+01 -.509E-04 -.957E-04 -.266E-05
0.271E+02 0.298E+02 0.155E+01 -.235E+02 -.310E+02 -.162E+01 -.370E+01 0.117E+01 0.823E-01 -.246E-03 0.139E-04 -.795E-05
0.530E+02 0.214E+02 0.480E+02 -.533E+02 -.243E+02 -.491E+02 0.239E+00 0.284E+01 0.120E+01 -.323E-04 0.201E-04 -.107E-03
0.169E+03 -.138E+03 -.221E+02 -.171E+03 0.140E+03 0.230E+02 0.225E+01 -.216E+01 -.864E+00 0.291E-03 -.368E-05 -.253E-04
0.568E+02 0.715E+02 -.137E+03 -.564E+02 -.724E+02 0.139E+03 -.397E+00 0.918E+00 -.226E+01 -.269E-04 0.116E-03 -.750E-05
0.838E+02 0.179E+03 0.174E+01 -.838E+02 -.181E+03 -.278E+01 -.823E-01 0.208E+01 0.104E+01 0.101E-03 0.680E-04 0.303E-03
-.108E+03 -.192E+02 -.486E+02 0.109E+03 0.207E+02 0.514E+02 -.168E+01 -.145E+01 -.276E+01 0.349E-04 -.199E-03 -.137E-03
-.116E+03 -.737E+02 -.335E+02 0.118E+03 0.721E+02 0.358E+02 -.207E+01 0.161E+01 -.222E+01 -.140E-04 -.112E-03 -.754E-04
-.135E+02 0.284E+02 0.187E+03 0.123E+02 -.296E+02 -.190E+03 0.120E+01 0.130E+01 0.335E+01 -.639E-06 0.358E-04 0.102E-03
0.230E+02 0.136E+03 -.658E+02 -.248E+02 -.137E+03 0.675E+02 0.180E+01 0.110E+01 -.167E+01 0.243E-04 0.959E-04 -.265E-04
-.143E+03 0.152E+03 -.508E+02 0.145E+03 -.153E+03 0.518E+02 -.168E+01 0.103E+01 -.968E+00 -.213E-03 0.862E-04 0.324E-04
0.822E+02 -.196E+03 -.272E+03 -.109E+03 0.203E+03 0.299E+03 0.267E+02 -.736E+01 -.267E+02 0.525E-04 -.202E-04 0.135E-03
0.161E+03 -.620E+02 0.677E+02 -.162E+03 0.599E+02 -.819E+02 0.103E+01 0.208E+01 0.142E+02 0.112E-03 0.688E-04 -.114E-04
-.197E+02 -.152E+03 -.215E+03 -.966E+01 0.153E+03 0.235E+03 0.294E+02 -.610E+00 -.201E+02 0.424E-04 -.552E-04 0.566E-04
0.116E+03 -.200E+03 0.249E+03 -.146E+03 0.217E+03 -.265E+03 0.309E+02 -.171E+02 0.164E+02 -.739E-04 0.824E-05 -.112E-03
0.131E+03 -.833E+02 0.512E+01 -.160E+03 0.608E+02 -.385E+01 0.284E+02 0.224E+02 -.128E+01 0.645E-04 0.291E-04 -.752E-04
-.114E+03 0.417E+02 0.901E+02 0.118E+03 -.436E+02 -.886E+02 -.408E+01 0.176E+01 -.158E+01 -.304E-04 0.120E-04 -.467E-04
0.124E+03 -.228E+03 0.279E+02 -.138E+03 0.197E+03 -.301E+02 0.144E+02 0.303E+02 0.214E+01 -.445E-04 -.101E-03 -.905E-04
-.210E+03 -.204E+03 0.186E+03 0.204E+03 0.193E+03 -.222E+03 0.614E+01 0.115E+02 0.357E+02 -.144E-03 -.234E-03 -.960E-04
0.125E+03 0.527E+02 -.524E+02 -.124E+03 -.536E+02 0.527E+02 -.483E+00 0.967E+00 -.334E+00 -.137E-04 0.123E-03 0.202E-03
0.137E+03 0.103E+03 0.162E+03 -.138E+03 -.118E+03 -.160E+03 0.125E+01 0.146E+02 -.161E+01 0.358E-04 0.170E-03 0.110E-03
0.188E+03 -.197E+02 -.107E+03 -.184E+03 0.107E+02 0.118E+03 -.414E+01 0.897E+01 -.111E+02 0.882E-04 0.343E-04 -.117E-04
-.704E+02 0.125E+03 0.336E+02 0.706E+02 -.126E+03 -.341E+02 -.165E+00 0.822E+00 0.485E+00 -.290E-04 0.127E-04 -.405E-05
-.249E+03 0.566E+02 0.559E+02 0.253E+03 -.680E+02 -.507E+02 -.334E+01 0.115E+02 -.518E+01 -.133E-03 0.601E-04 0.457E-04
0.622E+02 0.181E+03 0.839E+02 -.680E+02 -.185E+03 -.707E+02 0.587E+01 0.467E+01 -.132E+02 0.188E-05 0.129E-03 -.159E-04
0.387E+02 0.371E+02 0.702E+02 -.402E+02 -.404E+02 -.740E+02 0.148E+01 0.337E+01 0.377E+01 0.102E-04 0.626E-05 -.158E-04
0.520E+02 -.700E+02 0.389E+02 -.542E+02 0.746E+02 -.402E+02 0.226E+01 -.461E+01 0.126E+01 0.658E-05 -.461E-05 -.768E-05
-.601E+02 -.623E+02 -.338E+02 0.675E+02 0.655E+02 0.328E+02 -.735E+01 -.316E+01 0.102E+01 0.241E-04 -.181E-05 0.187E-04
0.126E+02 0.760E+02 0.293E+02 -.139E+02 -.798E+02 -.329E+02 0.128E+01 0.380E+01 0.357E+01 0.244E-04 -.312E-04 -.330E-05
0.180E+02 0.456E+02 -.694E+02 -.203E+02 -.470E+02 0.741E+02 0.229E+01 0.137E+01 -.468E+01 0.132E-04 -.172E-04 0.521E-04
-.522E+02 0.378E+02 -.315E+02 0.575E+02 -.380E+02 0.323E+02 -.530E+01 0.153E+00 -.775E+00 0.615E-04 -.199E-04 0.298E-04
-.446E+02 0.174E+02 0.237E+00 0.499E+02 -.165E+02 -.477E+00 -.529E+01 -.884E+00 0.250E+00 0.352E-04 -.667E-05 0.856E-05
0.225E+02 0.504E+02 0.615E+02 -.239E+02 -.528E+02 -.661E+02 0.137E+01 0.240E+01 0.461E+01 -.176E-04 -.243E-04 -.478E-04
0.287E+01 0.668E+02 -.408E+02 -.374E+01 -.703E+02 0.449E+02 0.877E+00 0.353E+01 -.400E+01 0.123E-05 -.461E-04 0.532E-04
-.822E+02 -.475E+02 -.440E+02 0.900E+02 0.501E+02 0.450E+02 -.777E+01 -.256E+01 -.972E+00 0.772E-04 0.107E-04 0.258E-04
-.648E+02 -.301E+02 0.509E+02 0.728E+02 0.308E+02 -.525E+02 -.797E+01 -.644E+00 0.159E+01 -.374E-04 -.327E-05 -.236E-04
0.255E+02 -.493E+02 -.380E+02 -.255E+02 0.511E+02 0.405E+02 0.625E-01 -.186E+01 -.246E+01 0.127E-04 0.157E-05 0.984E-05
0.530E+02 -.399E+02 0.320E+02 -.548E+02 0.411E+02 -.342E+02 0.179E+01 -.117E+01 0.224E+01 0.504E-05 0.231E-04 0.772E-05
0.217E+02 0.528E+02 -.277E+02 -.221E+02 -.558E+02 0.282E+02 0.426E+00 0.303E+01 -.489E+00 0.239E-04 0.260E-04 0.108E-04
-.786E+01 -.621E+01 -.514E+02 0.985E+01 0.742E+01 0.535E+02 -.199E+01 -.120E+01 -.208E+01 0.152E-04 0.603E-05 0.841E-05
-.134E+02 0.554E+02 -.176E+01 0.161E+02 -.569E+02 0.195E+01 -.267E+01 0.152E+01 -.190E+00 0.467E-04 -.787E-05 0.448E-04
0.470E+02 0.505E+02 -.457E+01 -.493E+02 -.523E+02 0.537E+01 0.230E+01 0.188E+01 -.801E+00 0.678E-05 0.767E-05 0.380E-04
-.320E+02 -.249E+01 0.688E+02 0.377E+02 0.445E+01 -.727E+02 -.575E+01 -.195E+01 0.389E+01 0.102E-03 0.556E-04 -.507E-04
0.873E+02 -.220E+02 0.492E+02 -.933E+02 0.252E+02 -.516E+02 0.597E+01 -.319E+01 0.241E+01 -.930E-04 0.795E-04 -.269E-04
0.326E+02 -.792E+02 -.321E+02 -.328E+02 0.862E+02 0.339E+02 0.167E+00 -.698E+01 -.171E+01 0.139E-04 -.729E-04 -.291E-04
0.923E+02 0.174E+02 0.231E+02 -.982E+02 -.194E+02 -.266E+02 0.596E+01 0.199E+01 0.346E+01 0.705E-04 0.431E-04 0.257E-04
-.956E+02 0.144E+02 -.758E+01 0.100E+03 -.162E+02 0.886E+01 -.479E+01 0.176E+01 -.129E+01 -.171E-04 -.151E-04 -.499E-05
-.339E+02 -.952E+01 0.822E+02 0.339E+02 0.956E+01 -.875E+02 0.584E-01 -.445E-01 0.528E+01 -.201E-04 -.124E-04 -.226E-04
0.225E+02 -.928E+02 0.955E+01 -.222E+02 0.101E+03 -.102E+02 -.326E+00 -.782E+01 0.598E+00 -.818E-05 0.293E-04 -.199E-04
-.760E+02 0.356E+02 -.380E+02 0.807E+02 -.382E+02 0.382E+02 -.468E+01 0.262E+01 -.239E+00 0.557E-05 -.269E-04 0.233E-04
0.190E+02 0.463E+02 -.554E+02 -.229E+02 -.498E+02 0.569E+02 0.381E+01 0.350E+01 -.152E+01 -.151E-04 -.331E-04 0.344E-04
-.211E+02 -.322E+02 -.758E+02 0.212E+02 0.361E+02 0.795E+02 -.128E+00 -.390E+01 -.367E+01 -.823E-05 -.252E-04 0.244E-04
-.127E+02 -.756E+02 -.405E+02 0.120E+02 0.807E+02 0.419E+02 0.761E+00 -.511E+01 -.140E+01 -.229E-04 0.198E-05 0.141E-04
-.842E+02 -.567E+01 -.327E+02 0.894E+02 0.456E+01 0.334E+02 -.521E+01 0.111E+01 -.748E+00 0.114E-04 -.335E-04 0.691E-05
0.404E+01 0.673E+01 -.697E+02 -.682E+01 -.969E+01 0.733E+02 0.277E+01 0.297E+01 -.356E+01 -.250E-04 -.347E-04 0.204E-04
0.448E+02 -.120E+03 0.761E+01 -.477E+02 0.127E+03 -.804E+01 0.288E+01 -.779E+01 0.426E+00 -.322E-04 0.227E-04 -.969E-05
-.800E+02 -.953E+02 -.182E+02 0.847E+02 0.102E+03 0.211E+02 -.467E+01 -.619E+01 -.299E+01 -.173E-04 -.358E-04 -.176E-04
0.330E+02 0.496E+01 0.461E+02 -.359E+02 -.500E+01 -.470E+02 0.295E+01 0.333E-01 0.904E+00 -.954E-05 0.643E-05 -.220E-04
-.314E+02 -.684E+01 0.637E+02 0.332E+02 0.751E+01 -.661E+02 -.181E+01 -.673E+00 0.241E+01 -.191E-04 0.997E-05 -.188E-04
-.145E+02 0.542E+02 -.348E+02 0.157E+02 -.563E+02 0.367E+02 -.117E+01 0.211E+01 -.191E+01 -.153E-04 0.298E-04 0.190E-04
0.268E+02 0.196E+02 -.217E+02 -.291E+02 -.181E+02 0.231E+02 0.233E+01 -.157E+01 -.139E+01 -.310E-05 -.291E-05 0.120E-04
-.373E+02 0.231E+02 -.495E+02 0.378E+02 -.229E+02 0.525E+02 -.569E+00 -.220E+00 -.301E+01 -.165E-04 0.103E-04 0.266E-04
-.324E+02 0.594E+02 0.878E+01 0.327E+02 -.624E+02 -.962E+01 -.269E+00 0.294E+01 0.843E+00 -.353E-04 0.439E-04 0.105E-04
-.742E+02 -.494E+02 -.252E+02 0.771E+02 0.552E+02 0.284E+02 -.289E+01 -.577E+01 -.327E+01 -.127E-04 0.169E-04 0.218E-04
-.467E+02 0.494E+01 0.874E+02 0.474E+02 -.456E+01 -.945E+02 -.687E+00 -.383E+00 0.719E+01 -.289E-04 0.157E-04 -.191E-04
0.572E+02 -.451E+01 0.627E+02 -.620E+02 0.776E+01 -.670E+02 0.476E+01 -.326E+01 0.429E+01 0.211E-04 0.103E-04 0.894E-05
-.327E+02 0.784E+02 0.512E+02 0.363E+02 -.835E+02 -.547E+02 -.366E+01 0.507E+01 0.354E+01 -.273E-04 0.572E-04 0.563E-05
-----------------------------------------------------------------------------------------------
-.105E+03 -.619E+02 0.620E+01 -.995E-13 0.853E-13 -.163E-12 0.105E+03 0.619E+02 -.619E+01 -.768E-04 0.647E-04 0.420E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.68645 10.83867 6.21683 0.016968 0.006201 -0.029947
10.55604 8.60138 8.39737 0.020966 -0.002475 0.003058
13.47326 9.45122 5.93045 0.000628 0.019696 -0.006466
19.03808 13.01497 5.22830 0.025661 -0.022512 -0.007407
18.07696 11.12545 7.51264 0.011337 -0.008584 -0.005289
19.41327 15.12573 7.53374 0.006599 0.000891 -0.001983
9.98786 10.30564 7.87719 -0.079442 -0.009923 0.014255
12.53587 11.05494 6.15058 -0.066785 0.000289 0.026511
6.82641 10.36028 8.39137 -0.062451 -0.051434 0.026002
5.56144 8.63270 10.51540 -0.001513 0.015653 -0.027577
6.25196 7.44442 7.77810 -0.013147 0.033378 -0.003273
17.74551 11.76459 5.78923 -0.101297 0.082775 0.033585
18.86880 14.78446 5.77539 -0.031585 0.005858 0.008306
17.57653 9.26684 3.68917 0.008675 0.062416 0.003395
16.64294 6.57885 4.68535 -0.003051 0.001360 0.024733
19.58773 7.19863 4.71241 0.004550 -0.015883 0.030026
10.38225 11.44057 9.01730 0.019693 0.002410 -0.007139
8.33792 10.26796 7.77309 0.088604 0.012229 -0.026201
12.92419 11.75511 7.63347 0.026018 -0.018577 -0.020340
12.92697 12.08212 4.90390 0.077272 -0.035256 0.020231
16.23709 12.47734 5.70805 0.042582 -0.074763 -0.007645
17.76856 10.47487 4.78278 0.005353 -0.069329 -0.045567
17.22320 15.08124 5.60229 0.011053 0.005169 0.000228
19.70451 15.77063 4.72828 0.001236 0.006861 -0.003092
6.23504 8.79839 8.90359 0.014927 0.017419 0.002592
6.07019 7.87293 6.12294 0.006171 -0.007799 0.000049
4.04865 9.41368 10.81644 -0.000225 -0.000330 0.016777
17.95137 7.70563 4.33398 -0.005828 -0.011153 -0.004673
20.82089 8.12056 3.94611 0.000509 0.023716 -0.015785
15.92228 5.71539 3.38322 0.017432 0.001307 -0.010627
10.38600 10.12371 5.43201 0.002216 0.001300 0.006591
10.21750 11.80576 5.96161 0.008660 -0.009827 0.002095
11.27832 11.80923 8.87295 -0.004922 -0.003421 0.007499
10.29451 7.82997 7.65753 -0.005166 -0.002325 -0.005921
10.08489 8.32559 9.35317 -0.006204 0.000450 -0.003360
11.64627 8.57727 8.54711 -0.006671 -0.002648 0.000637
14.55592 9.64308 5.88301 0.021938 -0.018300 0.010574
13.18560 8.96542 4.98533 0.007538 -0.001349 0.007128
13.28964 8.73958 6.74778 0.006139 -0.000883 0.009642
13.84663 12.04731 7.72693 -0.007531 0.022495 0.023707
13.88614 12.13924 4.73362 -0.008026 0.067567 -0.019605
6.77394 11.24457 9.59524 0.011503 0.009548 -0.003254
5.95998 10.92329 7.31655 0.007161 0.008439 -0.004033
5.35997 7.17112 10.72957 0.009536 -0.001344 0.000485
6.50765 9.21673 11.50578 0.005171 0.002604 0.005782
7.55129 6.71467 7.86530 0.000535 -0.006063 -0.007048
5.12477 6.55075 8.17657 -0.000174 0.003911 0.001047
6.87996 8.16153 5.58028 -0.000481 0.006842 0.000699
5.22901 8.33620 5.78821 0.005098 0.006940 0.000879
4.02524 10.40542 11.04295 0.004122 -0.004636 -0.003306
3.20718 9.13886 10.31417 0.009623 -0.000389 0.002763
20.04058 12.64810 5.51000 -0.013299 0.005789 -0.006192
19.01605 13.03075 4.12316 -0.005850 0.000682 0.008985
16.30432 13.45836 5.63387 -0.044819 -0.025978 -0.008043
19.04055 10.59404 7.55277 -0.007918 0.001002 0.011443
17.29429 10.41442 7.81754 -0.010261 0.001958 0.003424
18.10466 11.93569 8.25669 -0.010319 0.008195 -0.003029
19.25550 16.18119 7.80640 -0.001302 0.002330 0.000412
20.48107 14.89781 7.67441 0.000542 -0.000434 0.000137
18.84398 14.51465 8.25013 -0.004535 -0.000626 -0.001530
16.91037 15.99852 5.55957 0.001004 -0.003817 0.001754
20.23929 16.48598 5.10480 -0.001067 0.000124 -0.000616
16.14690 9.22916 3.25812 -0.008040 -0.008680 0.000442
18.45271 9.58858 2.52637 -0.004917 -0.005239 -0.001813
17.24172 5.56552 5.60440 -0.000114 -0.005295 -0.004043
15.54063 7.33895 5.33517 0.008992 -0.015491 -0.006692
19.86665 7.31967 6.17506 -0.002363 0.005933 0.000130
19.70128 5.77007 4.29159 0.005386 0.001539 -0.006161
21.21614 8.93844 4.40031 0.007890 0.002139 0.004255
20.90924 8.18193 2.93551 -0.003252 -0.002271 -0.003050
15.26064 6.18379 2.76824 -0.000012 -0.010511 -0.001804
16.44847 5.00861 2.87458 -0.006721 0.000130 -0.007746
-----------------------------------------------------------------------------------
total drift: 0.000432 -0.018638 0.012312
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.7021579361 eV
energy without entropy= -383.7331737577 energy(sigma->0) = -383.71249654
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.504 0.017 2.194
3 0.672 1.505 0.017 2.194
4 0.671 1.493 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.671 1.504 0.017 2.193
7 0.666 0.957 0.332 1.956
8 0.673 0.961 0.317 1.951
9 0.673 0.965 0.275 1.914
10 0.679 0.981 0.236 1.896
11 0.679 0.980 0.237 1.896
12 0.664 0.956 0.334 1.954
13 0.672 0.958 0.317 1.947
14 0.671 0.965 0.278 1.915
15 0.679 0.983 0.237 1.898
16 0.679 0.979 0.239 1.897
17 1.245 2.946 0.011 4.201
18 1.233 2.980 0.004 4.217
19 1.244 2.944 0.010 4.198
20 1.247 2.939 0.011 4.197
21 1.243 2.944 0.010 4.197
22 1.230 2.990 0.004 4.224
23 1.241 2.954 0.010 4.205
24 1.245 2.944 0.010 4.200
25 0.976 2.189 0.006 3.170
26 0.961 2.241 0.014 3.216
27 0.964 2.232 0.014 3.210
28 0.974 2.197 0.006 3.177
29 0.960 2.243 0.014 3.216
30 0.963 2.236 0.014 3.214
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.160
41 0.152 0.006 0.000 0.158
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.146 0.006 0.000 0.152
55 0.161 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 0.163
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 0.153
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 33.08 55.78 3.04 91.90
total amount of memory used by VASP MPI-rank0 1508450. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 117.886
User time (sec): 114.535
System time (sec): 3.350
Elapsed time (sec): 118.199
Maximum memory used (kb): 2888860.
Average memory used (kb): N/A
Minor page faults: 262073
Major page faults: 0
Voluntary context switches: 1859