iterations/neb0_image02_iter63_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 11:11:59
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.205 0.529 0.309- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.257 0.398 0.262- 34 1.10 35 1.10 36 1.10 7 1.86
3 0.127 0.457 0.212- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.638 0.503- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.559 0.579 0.507- 57 1.10 55 1.10 56 1.10 12 1.87
6 0.605 0.775 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.491 0.268- 17 1.65 18 1.66 2 1.86 1 1.88
8 0.158 0.537 0.229- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.351 0.541 0.345- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.440 0.476 0.344- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.616 0.573 0.456- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.646 0.421 0.451- 63 1.49 64 1.49 22 1.64 28 1.74
15 0.581 0.320 0.380- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.576 0.364 0.575- 68 1.49 67 1.49 29 1.73 28 1.75
17 0.272 0.523 0.169- 33 0.98 7 1.65
18 0.299 0.512 0.339- 9 1.65 7 1.66
19 0.182 0.563 0.134- 40 0.97 8 1.67
20 0.123 0.598 0.258- 41 0.97 8 1.67
21 0.612 0.582 0.347- 54 0.98 12 1.66
22 0.636 0.499 0.479- 14 1.64 12 1.65
23 0.648 0.713 0.347- 61 0.97 13 1.68
24 0.700 0.767 0.472- 62 0.96 13 1.67
25 0.386 0.478 0.386- 10 1.74 9 1.75 11 1.76
26 0.336 0.461 0.554- 48 1.01 49 1.02 11 1.72
27 0.462 0.555 0.349- 51 1.01 50 1.02 10 1.73
28 0.601 0.369 0.469- 14 1.74 16 1.75 15 1.76
29 0.612 0.384 0.662- 70 1.01 69 1.02 16 1.73
30 0.615 0.256 0.341- 71 1.01 72 1.02 15 1.73
31 0.194 0.501 0.368- 1 1.10
32 0.213 0.580 0.333- 1 1.10
33 0.247 0.544 0.139- 17 0.98
34 0.252 0.375 0.328- 2 1.10
35 0.289 0.379 0.235- 2 1.10
36 0.230 0.382 0.217- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.418 0.188- 3 1.10
40 0.164 0.586 0.092- 19 0.97
41 0.095 0.585 0.283- 20 0.97
42 0.367 0.562 0.255- 9 1.49
43 0.349 0.600 0.406- 9 1.49
44 0.464 0.423 0.396- 10 1.50
45 0.441 0.458 0.247- 10 1.49
46 0.334 0.375 0.428- 11 1.49
47 0.405 0.390 0.508- 11 1.49
48 0.304 0.477 0.542- 26 1.01
49 0.351 0.492 0.598- 26 1.02
50 0.485 0.570 0.304- 27 1.02
51 0.467 0.578 0.409- 27 1.01
52 0.652 0.639 0.576- 4 1.10
53 0.690 0.620 0.489- 4 1.11
54 0.625 0.624 0.324- 21 0.98
55 0.559 0.571 0.579- 5 1.10
56 0.537 0.541 0.475- 5 1.10
57 0.544 0.629 0.494- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.781 0.575- 6 1.10
60 0.573 0.751 0.488- 6 1.10
61 0.657 0.750 0.309- 23 0.97
62 0.700 0.801 0.518- 24 0.96
63 0.658 0.416 0.355- 14 1.49
64 0.685 0.401 0.507- 14 1.49
65 0.539 0.289 0.414- 15 1.49
66 0.573 0.363 0.301- 15 1.49
67 0.538 0.413 0.583- 16 1.49
68 0.560 0.295 0.587- 16 1.49
69 0.617 0.433 0.678- 29 1.02
70 0.638 0.355 0.677- 29 1.01
71 0.640 0.267 0.298- 30 1.01
72 0.624 0.218 0.382- 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)
0.205441590 0.528980890 0.309412960
0.256941790 0.398230650 0.262007400
0.126706250 0.457485180 0.211514820
0.655404590 0.637764560 0.502555890
0.558892400 0.579252700 0.506605470
0.604924100 0.774776420 0.502612810
0.259132280 0.491308910 0.268085970
0.158414620 0.537105520 0.229074790
0.350725820 0.541236170 0.344743660
0.439634260 0.475878410 0.343959340
0.365367930 0.423940840 0.468945410
0.615774190 0.573496310 0.456305910
0.652541240 0.724410250 0.457657450
0.646234400 0.420979610 0.451489780
0.581002920 0.319618940 0.380141010
0.576138770 0.364389460 0.574868650
0.271615990 0.522903960 0.169262910
0.299423450 0.512152730 0.338598350
0.182409460 0.562763200 0.134308410
0.123258350 0.598058470 0.257646690
0.611786340 0.582022740 0.346763090
0.636024270 0.498974680 0.479429690
0.648119130 0.713066040 0.347172560
0.699934990 0.766524370 0.472262950
0.385591700 0.478463120 0.386378110
0.335669720 0.461097940 0.554039980
0.461789750 0.555425220 0.349378630
0.600931600 0.368585420 0.469436610
0.611647780 0.384133470 0.661728480
0.615197210 0.256427560 0.341349600
0.193756390 0.500917380 0.368279750
0.213264680 0.579933930 0.333063960
0.246513860 0.544416400 0.139188810
0.251517320 0.374872920 0.327528610
0.288605150 0.379004400 0.235261190
0.230198300 0.381634370 0.216869420
0.100401150 0.464101260 0.161106890
0.110865490 0.439863720 0.273432390
0.148975730 0.417505830 0.187980620
0.163696130 0.586419310 0.091727840
0.094747030 0.585272470 0.283026730
0.367370230 0.561686690 0.255285110
0.349351970 0.599857350 0.406026200
0.463661630 0.423205080 0.396205020
0.441430030 0.457936200 0.247414910
0.334122730 0.374662280 0.428022610
0.404883970 0.389757700 0.507949240
0.304107880 0.476994920 0.542052920
0.351127720 0.492469860 0.597870270
0.485267000 0.570145420 0.304245730
0.466567960 0.578413550 0.408821510
0.651581300 0.639082790 0.575712750
0.689580600 0.619654340 0.489326240
0.624928020 0.623521830 0.323765750
0.558763010 0.570519010 0.578992440
0.537468260 0.541253340 0.475385310
0.543990280 0.628573730 0.493856420
0.604219630 0.825143120 0.473063740
0.607130560 0.780528430 0.575494900
0.572758920 0.750713220 0.487874960
0.656594830 0.750219860 0.308895730
0.700456880 0.800608130 0.517615020
0.657634560 0.415874980 0.354923720
0.685451000 0.400621800 0.506502860
0.539175010 0.288560100 0.413856660
0.573087040 0.363073810 0.300960830
0.538411900 0.412728420 0.582660170
0.559588570 0.294653210 0.587472440
0.617149980 0.433039600 0.677844490
0.638331010 0.355258750 0.676577950
0.639800630 0.267219830 0.297772300
0.624466660 0.217929850 0.382156550
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)
0.20544159 0.52898089 0.30941296
0.25694179 0.39823065 0.26200740
0.12670625 0.45748518 0.21151482
0.65540459 0.63776456 0.50255589
0.55889240 0.57925270 0.50660547
0.60492410 0.77477642 0.50261281
0.25913228 0.49130891 0.26808597
0.15841462 0.53710552 0.22907479
0.35072582 0.54123617 0.34474366
0.43963426 0.47587841 0.34395934
0.36536793 0.42394084 0.46894541
0.61577419 0.57349631 0.45630591
0.65254124 0.72441025 0.45765745
0.64623440 0.42097961 0.45148978
0.58100292 0.31961894 0.38014101
0.57613877 0.36438946 0.57486865
0.27161599 0.52290396 0.16926291
0.29942345 0.51215273 0.33859835
0.18240946 0.56276320 0.13430841
0.12325835 0.59805847 0.25764669
0.61178634 0.58202274 0.34676309
0.63602427 0.49897468 0.47942969
0.64811913 0.71306604 0.34717256
0.69993499 0.76652437 0.47226295
0.38559170 0.47846312 0.38637811
0.33566972 0.46109794 0.55403998
0.46178975 0.55542522 0.34937863
0.60093160 0.36858542 0.46943661
0.61164778 0.38413347 0.66172848
0.61519721 0.25642756 0.34134960
0.19375639 0.50091738 0.36827975
0.21326468 0.57993393 0.33306396
0.24651386 0.54441640 0.13918881
0.25151732 0.37487292 0.32752861
0.28860515 0.37900440 0.23526119
0.23019830 0.38163437 0.21686942
0.10040115 0.46410126 0.16110689
0.11086549 0.43986372 0.27343239
0.14897573 0.41750583 0.18798062
0.16369613 0.58641931 0.09172784
0.09474703 0.58527247 0.28302673
0.36737023 0.56168669 0.25528511
0.34935197 0.59985735 0.40602620
0.46366163 0.42320508 0.39620502
0.44143003 0.45793620 0.24741491
0.33412273 0.37466228 0.42802261
0.40488397 0.38975770 0.50794924
0.30410788 0.47699492 0.54205292
0.35112772 0.49246986 0.59787027
0.48526700 0.57014542 0.30424573
0.46656796 0.57841355 0.40882151
0.65158130 0.63908279 0.57571275
0.68958060 0.61965434 0.48932624
0.62492802 0.62352183 0.32376575
0.55876301 0.57051901 0.57899244
0.53746826 0.54125334 0.47538531
0.54399028 0.62857373 0.49385642
0.60421963 0.82514312 0.47306374
0.60713056 0.78052843 0.57549490
0.57275892 0.75071322 0.48787496
0.65659483 0.75021986 0.30889573
0.70045688 0.80060813 0.51761502
0.65763456 0.41587498 0.35492372
0.68545100 0.40062180 0.50650286
0.53917501 0.28856010 0.41385666
0.57308704 0.36307381 0.30096083
0.53841190 0.41272842 0.58266017
0.55958857 0.29465321 0.58747244
0.61714998 0.43303960 0.67784449
0.63833101 0.35525875 0.67657795
0.63980063 0.26721983 0.29777230
0.62446666 0.21792985 0.38215655
position of ions in cartesian coordinates (Angst):
6.16324770 10.57961780 4.64119440
7.70825370 7.96461300 3.93011100
3.80118750 9.14970360 3.17272230
19.66213770 12.75529120 7.53833835
16.76677200 11.58505400 7.59908205
18.14772300 15.49552840 7.53919215
7.77396840 9.82617820 4.02128955
4.75243860 10.74211040 3.43612185
10.52177460 10.82472340 5.17115490
13.18902780 9.51756820 5.15939010
10.96103790 8.47881680 7.03418115
18.47322570 11.46992620 6.84458865
19.57623720 14.48820500 6.86486175
19.38703200 8.41959220 6.77234670
17.43008760 6.39237880 5.70211515
17.28416310 7.28778920 8.62302975
8.14847970 10.45807920 2.53894365
8.98270350 10.24305460 5.07897525
5.47228380 11.25526400 2.01462615
3.69775050 11.96116940 3.86470035
18.35359020 11.64045480 5.20144635
19.08072810 9.97949360 7.19144535
19.44357390 14.26132080 5.20758840
20.99804970 15.33048740 7.08394425
11.56775100 9.56926240 5.79567165
10.07009160 9.22195880 8.31059970
13.85369250 11.10850440 5.24067945
18.02794800 7.37170840 7.04154915
18.34943340 7.68266940 9.92592720
18.45591630 5.12855120 5.12024400
5.81269170 10.01834760 5.52419625
6.39794040 11.59867860 4.99595940
7.39541580 10.88832800 2.08783215
7.54551960 7.49745840 4.91292915
8.65815450 7.58008800 3.52891785
6.90594900 7.63268740 3.25304130
3.01203450 9.28202520 2.41660335
3.32596470 8.79727440 4.10148585
4.46927190 8.35011660 2.81970930
4.91088390 11.72838620 1.37591760
2.84241090 11.70544940 4.24540095
11.02110690 11.23373380 3.82927665
10.48055910 11.99714700 6.09039300
13.90984890 8.46410160 5.94307530
13.24290090 9.15872400 3.71122365
10.02368190 7.49324560 6.42033915
12.14651910 7.79515400 7.61923860
9.12323640 9.53989840 8.13079380
10.53383160 9.84939720 8.96805405
14.55801000 11.40290840 4.56368595
13.99703880 11.56827100 6.13232265
19.54743900 12.78165580 8.63569125
20.68741800 12.39308680 7.33989360
18.74784060 12.47043660 4.85648625
16.76289030 11.41038020 8.68488660
16.12404780 10.82506680 7.13077965
16.31970840 12.57147460 7.40784630
18.12658890 16.50286240 7.09595610
18.21391680 15.61056860 8.63242350
17.18276760 15.01426440 7.31812440
19.69784490 15.00439720 4.63343595
21.01370640 16.01216260 7.76422530
19.72903680 8.31749960 5.32385580
20.56353000 8.01243600 7.59754290
16.17525030 5.77120200 6.20784990
17.19261120 7.26147620 4.51441245
16.15235700 8.25456840 8.73990255
16.78765710 5.89306420 8.81208660
18.51449940 8.66079200 10.16766735
19.14993030 7.10517500 10.14866925
19.19401890 5.34439660 4.46658450
18.73399980 4.35859700 5.73234825
--------------------------------------------------------------------------------------------------------
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 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2386
Maximum index for augmentation-charges 1427 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1447910E+04 (-0.4419271E+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 = 13979.14147676
-Hartree energ DENC = -19497.61886083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74384409
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00931528
eigenvalues EBANDS = -1103.21575131
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.90997618 eV
energy without entropy = 1447.90066090 energy(sigma->0) = 1447.90687108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223850E+04 (-0.1146777E+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 = 13979.14147676
-Hartree energ DENC = -19497.61886083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74384409
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05562430
eigenvalues EBANDS = -2327.11229249
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.05974400 eV
energy without entropy = 224.00411971 energy(sigma->0) = 224.04120257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871777E+03 (-0.5840744E+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 = 13979.14147676
-Hartree energ DENC = -19497.61886083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74384409
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03421812
eigenvalues EBANDS = -2914.26862955
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.11799922 eV
energy without entropy = -363.15221734 energy(sigma->0) = -363.12940526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7038323E+02 (-0.7014890E+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 = 13979.14147676
-Hartree energ DENC = -19497.61886083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74384409
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03918512
eigenvalues EBANDS = -2984.65683022
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.50123291 eV
energy without entropy = -433.54041802 energy(sigma->0) = -433.51429461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1581055E+01 (-0.1578433E+01)
number of electron 183.9999985 magnetization
augmentation part 8.2884912 magnetization
Broyden mixing:
rms(total) = 0.42613E+01 rms(broyden)= 0.42589E+01
rms(prec ) = 0.44215E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.14147676
-Hartree energ DENC = -19497.61886083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74384409
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03928066
eigenvalues EBANDS = -2986.23798120
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.08228834 eV
energy without entropy = -435.12156900 energy(sigma->0) = -435.09538190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4599959E+02 (-0.1482289E+02)
number of electron 183.9999993 magnetization
augmentation part 6.3927174 magnetization
Broyden mixing:
rms(total) = 0.20798E+01 rms(broyden)= 0.20790E+01
rms(prec ) = 0.21183E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1503
1.1503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.14147676
-Hartree energ DENC = -19926.53133781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.06796456
PAW double counting = 10120.20974439 -9974.71901979
entropy T*S EENTRO = 0.05363418
eigenvalues EBANDS = -2531.54686287
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08269498 eV
energy without entropy = -389.13632916 energy(sigma->0) = -389.10057304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3473487E+01 (-0.1336130E+01)
number of electron 183.9999995 magnetization
augmentation part 6.1018268 magnetization
Broyden mixing:
rms(total) = 0.10395E+01 rms(broyden)= 0.10393E+01
rms(prec ) = 0.10648E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2871
1.2871 1.2871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.14147676
-Hartree energ DENC = -20069.27410669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.27530200
PAW double counting = 15008.78362991 -14864.01335285
entropy T*S EENTRO = 0.03707263
eigenvalues EBANDS = -2392.80093577
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60920842 eV
energy without entropy = -385.64628105 energy(sigma->0) = -385.62156596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1467338E+01 (-0.2113092E+00)
number of electron 183.9999996 magnetization
augmentation part 6.1950301 magnetization
Broyden mixing:
rms(total) = 0.43453E+00 rms(broyden)= 0.43446E+00
rms(prec ) = 0.45423E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4598
2.2419 1.0688 1.0688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.14147676
-Hartree energ DENC = -20142.50428272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.27817688
PAW double counting = 17221.68978311 -17077.13034262
entropy T*S EENTRO = 0.04545470
eigenvalues EBANDS = -2321.90384249
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14187079 eV
energy without entropy = -384.18732549 energy(sigma->0) = -384.15702236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5597751E+00 (-0.1275851E+00)
number of electron 183.9999996 magnetization
augmentation part 6.1740480 magnetization
Broyden mixing:
rms(total) = 0.12130E+00 rms(broyden)= 0.12115E+00
rms(prec ) = 0.14016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3202
2.3109 1.0338 1.0338 0.9023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.14147676
-Hartree energ DENC = -20223.94970259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.35583807
PAW double counting = 18862.36110967 -18718.09738219
entropy T*S EENTRO = 0.03959679
eigenvalues EBANDS = -2243.67473780
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58209571 eV
energy without entropy = -383.62169250 energy(sigma->0) = -383.59529464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5843191E-01 (-0.2823730E-01)
number of electron 183.9999996 magnetization
augmentation part 6.1577257 magnetization
Broyden mixing:
rms(total) = 0.10007E+00 rms(broyden)= 0.99918E-01
rms(prec ) = 0.11585E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1860
2.2947 1.1814 0.8217 0.8162 0.8162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.14147676
-Hartree energ DENC = -20243.97406667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.97942224
PAW double counting = 18987.83650604 -18843.55823220
entropy T*S EENTRO = 0.03856496
eigenvalues EBANDS = -2224.22904052
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52366380 eV
energy without entropy = -383.56222876 energy(sigma->0) = -383.53651878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2706752E-01 (-0.3695944E-02)
number of electron 183.9999996 magnetization
augmentation part 6.1584014 magnetization
Broyden mixing:
rms(total) = 0.68078E-01 rms(broyden)= 0.67974E-01
rms(prec ) = 0.84546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2134
2.2195 1.4909 1.1086 1.1086 0.8782 0.4744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.14147676
-Hartree energ DENC = -20252.02332463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.10711442
PAW double counting = 18983.95757030 -18839.64461547
entropy T*S EENTRO = 0.04570535
eigenvalues EBANDS = -2216.32222859
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49659628 eV
energy without entropy = -383.54230162 energy(sigma->0) = -383.51183139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3082668E-01 (-0.4588378E-02)
number of electron 183.9999996 magnetization
augmentation part 6.1575533 magnetization
Broyden mixing:
rms(total) = 0.50748E-01 rms(broyden)= 0.50646E-01
rms(prec ) = 0.65048E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2201
2.1464 2.1464 1.1041 1.1041 0.8141 0.8141 0.4116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.14147676
-Hartree energ DENC = -20269.49926843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.40144655
PAW double counting = 18970.74102652 -18826.36441783
entropy T*S EENTRO = 0.05049850
eigenvalues EBANDS = -2199.17823725
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46576959 eV
energy without entropy = -383.51626809 energy(sigma->0) = -383.48260242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.7940744E-02 (-0.4299740E-02)
number of electron 183.9999996 magnetization
augmentation part 6.1559371 magnetization
Broyden mixing:
rms(total) = 0.64205E-01 rms(broyden)= 0.64058E-01
rms(prec ) = 0.74140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1425
2.2311 2.2311 1.0561 1.0561 0.9177 0.9177 0.4212 0.3089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.14147676
-Hartree energ DENC = -20283.73661769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63782360
PAW double counting = 18953.86914873 -18809.45859743
entropy T*S EENTRO = 0.05043816
eigenvalues EBANDS = -2185.20320658
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45782885 eV
energy without entropy = -383.50826701 energy(sigma->0) = -383.47464157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7704376E-02 (-0.1081725E-02)
number of electron 183.9999996 magnetization
augmentation part 6.1531335 magnetization
Broyden mixing:
rms(total) = 0.37074E-01 rms(broyden)= 0.37026E-01
rms(prec ) = 0.46876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1480
2.4059 2.4059 1.1163 1.1163 0.8591 0.8170 0.8170 0.3971 0.3971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.14147676
-Hartree energ DENC = -20289.86752732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.74874521
PAW double counting = 18954.40478038 -18809.98731898
entropy T*S EENTRO = 0.04983052
eigenvalues EBANDS = -2179.18181664
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45012447 eV
energy without entropy = -383.49995499 energy(sigma->0) = -383.46673465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3038390E-02 (-0.1467379E-02)
number of electron 183.9999996 magnetization
augmentation part 6.1516492 magnetization
Broyden mixing:
rms(total) = 0.61865E-01 rms(broyden)= 0.61737E-01
rms(prec ) = 0.70898E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1317
2.5345 2.5345 1.1028 1.1028 1.0735 1.0735 0.5978 0.5978 0.3500 0.3500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.14147676
-Hartree energ DENC = -20299.75342971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.87819261
PAW double counting = 18939.72094391 -18795.28299014
entropy T*S EENTRO = 0.04877461
eigenvalues EBANDS = -2169.44783650
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45316286 eV
energy without entropy = -383.50193748 energy(sigma->0) = -383.46942107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.1473622E-02 (-0.3519203E-02)
number of electron 183.9999996 magnetization
augmentation part 6.1519559 magnetization
Broyden mixing:
rms(total) = 0.26354E-01 rms(broyden)= 0.26028E-01
rms(prec ) = 0.33690E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1723
3.1129 2.5063 1.1697 1.1697 1.0342 1.0342 0.9130 0.9130 0.3784 0.3784
0.2855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.14147676
-Hartree energ DENC = -20305.49953812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94807648
PAW double counting = 18930.53448740 -18786.08772215
entropy T*S EENTRO = 0.05076717
eigenvalues EBANDS = -2163.78094238
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45168924 eV
energy without entropy = -383.50245641 energy(sigma->0) = -383.46861163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6031952E-02 (-0.6492895E-03)
number of electron 183.9999996 magnetization
augmentation part 6.1508651 magnetization
Broyden mixing:
rms(total) = 0.18547E-01 rms(broyden)= 0.18475E-01
rms(prec ) = 0.23013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1611
3.3710 2.4880 1.0561 1.0561 1.1423 1.1423 1.0549 0.8001 0.8001 0.3637
0.3637 0.2953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.14147676
-Hartree energ DENC = -20316.39471497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08663018
PAW double counting = 18923.36417270 -18778.90652985
entropy T*S EENTRO = 0.04964153
eigenvalues EBANDS = -2153.04010314
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45772119 eV
energy without entropy = -383.50736272 energy(sigma->0) = -383.47426837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5735913E-02 (-0.2805110E-03)
number of electron 183.9999996 magnetization
augmentation part 6.1495836 magnetization
Broyden mixing:
rms(total) = 0.17734E-01 rms(broyden)= 0.17675E-01
rms(prec ) = 0.21778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2319
4.0326 2.4887 1.4847 1.1638 1.1638 1.1313 1.1313 0.8871 0.7532 0.7532
0.3600 0.3600 0.3044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.14147676
-Hartree energ DENC = -20320.88984851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12130045
PAW double counting = 18915.66140114 -18771.20161081
entropy T*S EENTRO = 0.04854908
eigenvalues EBANDS = -2148.58643082
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46345711 eV
energy without entropy = -383.51200619 energy(sigma->0) = -383.47964013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1196149E-01 (-0.2689058E-03)
number of electron 183.9999996 magnetization
augmentation part 6.1496017 magnetization
Broyden mixing:
rms(total) = 0.13483E-01 rms(broyden)= 0.13459E-01
rms(prec ) = 0.15516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3552
5.2159 2.5470 2.3599 1.1043 1.1043 1.1897 1.0442 1.0442 0.7846 0.7846
0.7696 0.3615 0.3615 0.3009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.14147676
-Hartree energ DENC = -20329.15199203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16596020
PAW double counting = 18902.14433021 -18757.68001664
entropy T*S EENTRO = 0.04888386
eigenvalues EBANDS = -2140.38576654
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47541859 eV
energy without entropy = -383.52430245 energy(sigma->0) = -383.49171321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9168063E-02 (-0.1572143E-03)
number of electron 183.9999996 magnetization
augmentation part 6.1494497 magnetization
Broyden mixing:
rms(total) = 0.48932E-02 rms(broyden)= 0.48534E-02
rms(prec ) = 0.59458E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3941
5.9305 2.6174 2.5239 1.0973 1.0973 1.0953 1.0953 0.9992 0.9992 1.0098
0.7110 0.7110 0.3614 0.3614 0.3011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.14147676
-Hartree energ DENC = -20333.72979384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18313140
PAW double counting = 18900.57911057 -18756.11496756
entropy T*S EENTRO = 0.04914195
eigenvalues EBANDS = -2135.83439152
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48458665 eV
energy without entropy = -383.53372860 energy(sigma->0) = -383.50096730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5309367E-02 (-0.5054318E-04)
number of electron 183.9999996 magnetization
augmentation part 6.1497919 magnetization
Broyden mixing:
rms(total) = 0.61797E-02 rms(broyden)= 0.61574E-02
rms(prec ) = 0.70566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3858
6.1161 2.7187 2.4954 1.1087 1.1087 1.2169 1.2169 1.1744 0.9611 0.9611
0.7140 0.7140 0.6431 0.3612 0.3612 0.3011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.14147676
-Hartree energ DENC = -20334.84671451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18021716
PAW double counting = 18903.55320652 -18759.08889885
entropy T*S EENTRO = 0.04954754
eigenvalues EBANDS = -2134.72043623
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48989602 eV
energy without entropy = -383.53944356 energy(sigma->0) = -383.50641187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3622107E-02 (-0.1351115E-04)
number of electron 183.9999996 magnetization
augmentation part 6.1496400 magnetization
Broyden mixing:
rms(total) = 0.46929E-02 rms(broyden)= 0.46909E-02
rms(prec ) = 0.54101E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4661
6.7467 3.1915 2.3959 1.9297 1.1039 1.1039 1.2167 1.2167 0.9410 0.9410
0.9069 0.7524 0.7524 0.7021 0.3613 0.3613 0.3011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.14147676
-Hartree energ DENC = -20335.32254283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17528918
PAW double counting = 18907.28771048 -18762.82314271
entropy T*S EENTRO = 0.04950347
eigenvalues EBANDS = -2134.24351807
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49351813 eV
energy without entropy = -383.54302159 energy(sigma->0) = -383.51001928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4738376E-02 (-0.3161030E-04)
number of electron 183.9999996 magnetization
augmentation part 6.1495431 magnetization
Broyden mixing:
rms(total) = 0.23325E-02 rms(broyden)= 0.23161E-02
rms(prec ) = 0.26831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5016
7.2397 3.5310 2.3254 2.3254 1.1117 1.1117 1.2757 1.1846 0.9131 0.9131
0.7905 0.7905 0.9281 0.7821 0.7821 0.3613 0.3613 0.3011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.14147676
-Hartree energ DENC = -20335.91297065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16560147
PAW double counting = 18911.15370200 -18766.68850940
entropy T*S EENTRO = 0.04926149
eigenvalues EBANDS = -2133.64852378
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49825650 eV
energy without entropy = -383.54751800 energy(sigma->0) = -383.51467700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1832951E-02 (-0.8077675E-05)
number of electron 183.9999996 magnetization
augmentation part 6.1494445 magnetization
Broyden mixing:
rms(total) = 0.12274E-02 rms(broyden)= 0.12193E-02
rms(prec ) = 0.14448E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5465
7.6470 3.9282 2.4754 2.4754 1.3474 1.3474 1.1089 1.1089 1.0198 1.0198
0.8836 0.8836 0.9078 0.7434 0.7434 0.7189 0.3613 0.3613 0.3011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.14147676
-Hartree energ DENC = -20336.15827344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16332004
PAW double counting = 18912.29678297 -18767.83153287
entropy T*S EENTRO = 0.04921988
eigenvalues EBANDS = -2133.40278839
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50008945 eV
energy without entropy = -383.54930933 energy(sigma->0) = -383.51649608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1135757E-02 (-0.4380126E-05)
number of electron 183.9999996 magnetization
augmentation part 6.1493977 magnetization
Broyden mixing:
rms(total) = 0.12466E-02 rms(broyden)= 0.12458E-02
rms(prec ) = 0.14223E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5680
7.8730 4.4231 2.5056 2.5056 1.4604 1.4604 1.1281 1.1281 1.0441 0.9163
0.9163 0.9356 0.9356 0.7802 0.7802 0.7721 0.7721 0.3613 0.3613 0.3011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.14147676
-Hartree energ DENC = -20336.25279798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16085277
PAW double counting = 18911.85387559 -18767.38864229
entropy T*S EENTRO = 0.04922780
eigenvalues EBANDS = -2133.30692346
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50122521 eV
energy without entropy = -383.55045301 energy(sigma->0) = -383.51763448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5793702E-03 (-0.2115837E-05)
number of electron 183.9999996 magnetization
augmentation part 6.1493650 magnetization
Broyden mixing:
rms(total) = 0.67408E-03 rms(broyden)= 0.67001E-03
rms(prec ) = 0.77775E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6082
8.1013 4.6831 2.5326 2.5326 1.8535 1.8535 1.1005 1.1005 1.0940 1.0940
0.9268 0.9268 1.0139 0.7590 0.7590 0.8584 0.7790 0.7790 0.3613 0.3613
0.3011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.14147676
-Hartree energ DENC = -20336.33088496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16114288
PAW double counting = 18911.80661952 -18767.34168174
entropy T*S EENTRO = 0.04928075
eigenvalues EBANDS = -2133.22946337
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50180458 eV
energy without entropy = -383.55108533 energy(sigma->0) = -383.51823150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3522340E-03 (-0.9321144E-06)
number of electron 183.9999996 magnetization
augmentation part 6.1493819 magnetization
Broyden mixing:
rms(total) = 0.32625E-03 rms(broyden)= 0.32469E-03
rms(prec ) = 0.39238E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6342
8.3162 5.3010 2.7357 2.4307 2.1370 1.4114 1.4114 1.1189 1.1189 1.1608
1.1608 0.9442 0.9442 0.7772 0.7772 0.8150 0.8150 0.7770 0.7770 0.3613
0.3613 0.3011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.14147676
-Hartree energ DENC = -20336.36322846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16054279
PAW double counting = 18910.67647425 -18766.21148608
entropy T*S EENTRO = 0.04923832
eigenvalues EBANDS = -2133.19687999
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50215682 eV
energy without entropy = -383.55139513 energy(sigma->0) = -383.51856959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1395919E-03 (-0.7441763E-06)
number of electron 183.9999996 magnetization
augmentation part 6.1494104 magnetization
Broyden mixing:
rms(total) = 0.47061E-03 rms(broyden)= 0.46974E-03
rms(prec ) = 0.52354E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6084
8.3465 5.3394 2.6318 2.5881 1.7060 1.7060 1.4689 1.1152 1.1152 1.1348
1.1348 1.0079 1.0079 0.9221 0.9221 0.7591 0.7591 0.7893 0.7577 0.7577
0.3613 0.3613 0.3011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.14147676
-Hartree energ DENC = -20336.37809919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16049452
PAW double counting = 18910.73986948 -18766.27487569
entropy T*S EENTRO = 0.04922577
eigenvalues EBANDS = -2133.18209364
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50229641 eV
energy without entropy = -383.55152217 energy(sigma->0) = -383.51870500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4655627E-04 (-0.1742564E-06)
number of electron 183.9999996 magnetization
augmentation part 6.1494003 magnetization
Broyden mixing:
rms(total) = 0.18119E-03 rms(broyden)= 0.18034E-03
rms(prec ) = 0.22146E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6636
8.5675 5.7264 3.2214 2.5208 2.1136 1.4825 1.4825 1.4095 1.1171 1.1171
1.2354 1.2354 0.9128 0.9128 0.9714 0.9714 0.7663 0.7663 0.8381 0.7671
0.7671 0.3613 0.3613 0.3011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.14147676
-Hartree energ DENC = -20336.38603748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16060715
PAW double counting = 18910.98570527 -18766.52074599
entropy T*S EENTRO = 0.04924142
eigenvalues EBANDS = -2133.17429569
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50234296 eV
energy without entropy = -383.55158439 energy(sigma->0) = -383.51875677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.7913490E-04 (-0.2899802E-06)
number of electron 183.9999996 magnetization
augmentation part 6.1493904 magnetization
Broyden mixing:
rms(total) = 0.12799E-03 rms(broyden)= 0.12713E-03
rms(prec ) = 0.14930E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6674
8.6467 5.9246 3.3512 2.3596 2.2629 1.6099 1.6099 1.2718 1.2718 1.1292
1.1292 1.1569 1.1569 1.1411 0.9237 0.9237 0.8759 0.8759 0.7655 0.7655
0.7542 0.7542 0.3613 0.3613 0.3011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.14147676
-Hartree energ DENC = -20336.40012344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16066301
PAW double counting = 18910.84364312 -18766.37869188
entropy T*S EENTRO = 0.04925485
eigenvalues EBANDS = -2133.16035011
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50242210 eV
energy without entropy = -383.55167695 energy(sigma->0) = -383.51884038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2049173E-04 (-0.8120566E-07)
number of electron 183.9999996 magnetization
augmentation part 6.1493928 magnetization
Broyden mixing:
rms(total) = 0.92225E-04 rms(broyden)= 0.92174E-04
rms(prec ) = 0.10918E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7439
8.7025 6.5287 4.0906 2.6024 2.6024 1.8149 1.8149 1.4482 1.4482 1.1176
1.1176 1.2469 1.2469 0.9218 0.9218 0.9201 0.9201 0.9687 0.7655 0.7655
0.8295 0.7608 0.7608 0.3613 0.3613 0.3011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.14147676
-Hartree energ DENC = -20336.40256951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16054776
PAW double counting = 18910.83996896 -18766.37499585
entropy T*S EENTRO = 0.04924982
eigenvalues EBANDS = -2133.15782613
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50244259 eV
energy without entropy = -383.55169241 energy(sigma->0) = -383.51885920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.2769463E-04 (-0.1236288E-06)
number of electron 183.9999996 magnetization
augmentation part 6.1494038 magnetization
Broyden mixing:
rms(total) = 0.76058E-04 rms(broyden)= 0.75964E-04
rms(prec ) = 0.82358E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7054
8.7676 6.5933 4.1928 2.7069 2.3829 1.8282 1.7246 1.3822 1.3822 1.1167
1.1167 1.2099 1.2099 1.1014 0.9663 0.9663 0.3011 0.3613 0.3613 0.8538
0.8538 0.7645 0.7645 0.7908 0.7908 0.7774 0.7774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.14147676
-Hartree energ DENC = -20336.40868163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16049281
PAW double counting = 18910.84222419 -18766.37723840
entropy T*S EENTRO = 0.04925017
eigenvalues EBANDS = -2133.15169977
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50247029 eV
energy without entropy = -383.55172046 energy(sigma->0) = -383.51888701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1693519E-05 (-0.2791466E-07)
number of electron 183.9999996 magnetization
augmentation part 6.1494038 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.14147676
-Hartree energ DENC = -20336.41047910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16053794
PAW double counting = 18910.84616046 -18766.38118829
entropy T*S EENTRO = 0.04925143
eigenvalues EBANDS = -2133.14993678
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50247198 eV
energy without entropy = -383.55172341 energy(sigma->0) = -383.51888912
--------------------------------------------------------------------------------------------------------
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 -57.5930 2 -57.4323 3 -57.9720 4 -57.6551 5 -57.5539
6 -58.0206 7 -93.0885 8 -93.5236 9 -93.0479 10 -92.7869
11 -92.7668 12 -93.1706 13 -93.5807 14 -93.1292 15 -92.8397
16 -92.7973 17 -79.3947 18 -79.7118 19 -80.4270 20 -80.2489
21 -79.4893 22 -79.8113 23 -80.4773 24 -80.3099 25 -71.9779
26 -72.2140 27 -72.2667 28 -71.9313 29 -72.1876 30 -72.3177
31 -41.7142 32 -41.6217 33 -43.4769 34 -41.2273 35 -41.1860
36 -41.2881 37 -41.7721 38 -41.8039 39 -41.7404 40 -44.7208
41 -44.6751 42 -39.7523 43 -39.7452 44 -39.6826 45 -39.7704
46 -39.6985 47 -39.8078 48 -42.9374 49 -42.9017 50 -42.8971
51 -43.0168 52 -41.7697 53 -41.6791 54 -43.5190 55 -41.3691
56 -41.3086 57 -41.4520 58 -41.8133 59 -41.8471 60 -41.7865
61 -44.7708 62 -44.8228 63 -39.9280 64 -39.8086 65 -39.8745
66 -39.8307 67 -39.7333 68 -39.7977 69 -42.8908 70 -42.9890
71 -43.1113 72 -42.9956
E-fermi : -5.1896 XC(G=0): -1.0375 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0540 2.00000
2 -24.9939 2.00000
3 -24.5289 2.00000
4 -24.4452 2.00000
5 -24.1446 2.00000
6 -24.0680 2.00000
7 -23.6363 2.00000
8 -23.5466 2.00000
9 -20.5192 2.00000
10 -20.5157 2.00000
11 -20.3285 2.00000
12 -20.3248 2.00000
13 -19.5488 2.00000
14 -19.5376 2.00000
15 -17.2887 2.00000
16 -17.2335 2.00000
17 -16.7981 2.00000
18 -16.7160 2.00000
19 -16.3951 2.00000
20 -16.2907 2.00000
21 -13.7066 2.00000
22 -13.5886 2.00000
23 -13.3696 2.00000
24 -13.2340 2.00000
25 -12.8035 2.00000
26 -12.7624 2.00000
27 -12.5646 2.00000
28 -12.5011 2.00000
29 -12.2674 2.00000
30 -12.1569 2.00000
31 -11.7037 2.00000
32 -11.6371 2.00000
33 -11.4404 2.00000
34 -11.3612 2.00000
35 -11.3544 2.00000
36 -11.2988 2.00000
37 -10.5599 2.00000
38 -10.5216 2.00000
39 -10.2368 2.00000
40 -10.1780 2.00000
41 -9.9997 2.00000
42 -9.9360 2.00000
43 -9.8434 2.00000
44 -9.7935 2.00000
45 -9.6490 2.00000
46 -9.6286 2.00000
47 -9.5681 2.00000
48 -9.4890 2.00000
49 -9.4566 2.00000
50 -9.3833 2.00000
51 -9.2653 2.00000
52 -9.1675 2.00000
53 -9.1529 2.00000
54 -9.0902 2.00000
55 -9.0712 2.00000
56 -8.9544 2.00000
57 -8.7910 2.00000
58 -8.7249 2.00000
59 -8.6396 2.00000
60 -8.6227 2.00000
61 -8.4809 2.00000
62 -8.4508 2.00000
63 -8.2353 2.00000
64 -8.1903 2.00000
65 -8.1108 2.00000
66 -8.0747 2.00000
67 -7.9249 2.00000
68 -7.9211 2.00000
69 -7.8434 2.00000
70 -7.7988 2.00000
71 -7.5430 2.00000
72 -7.4703 2.00000
73 -7.4366 2.00000
74 -7.3579 2.00000
75 -7.1992 2.00000
76 -7.1002 2.00000
77 -7.0733 2.00000
78 -7.0472 2.00000
79 -6.8654 2.00000
80 -6.8446 2.00000
81 -6.7671 2.00000
82 -6.7308 2.00000
83 -6.6906 2.00000
84 -6.5805 2.00000
85 -6.0902 2.00000
86 -6.0319 2.00000
87 -5.9671 2.00000
88 -5.8985 2.00001
89 -5.3983 2.05815
90 -5.3773 2.03499
91 -5.3573 1.99855
92 -5.3264 1.90830
93 -0.8266 -0.00000
94 -0.7722 -0.00000
95 -0.3696 -0.00000
96 -0.3322 -0.00000
97 -0.2021 -0.00000
98 -0.1076 -0.00000
99 -0.0613 -0.00000
100 -0.0403 -0.00000
101 0.1439 0.00000
102 0.2430 0.00000
103 0.2884 0.00000
104 0.3347 0.00000
105 0.3797 0.00000
106 0.4053 0.00000
107 0.5148 0.00000
108 0.5220 0.00000
109 0.5462 0.00000
110 0.6043 0.00000
111 0.6365 0.00000
112 0.6595 0.00000
113 0.6749 0.00000
114 0.6984 0.00000
115 0.7491 0.00000
116 0.7689 0.00000
117 0.8028 0.00000
118 0.8153 0.00000
119 0.8336 0.00000
120 0.8450 0.00000
121 0.9069 0.00000
122 0.9202 0.00000
123 0.9236 0.00000
124 1.0438 0.00000
125 1.0475 0.00000
126 1.0813 0.00000
127 1.0947 0.00000
128 1.1128 0.00000
129 1.1496 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.311 0.005 -0.002 8.436
-0.004 -0.006 8.447 -0.003 0.005 -18.664 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.655 0.003
0.004 0.005 0.005 -0.002 8.436 -0.009 0.003 -18.642
total augmentation occupancy for first ion, spin component: 1
7.257 -3.076 0.102 0.204 -0.036 0.015 0.032 -0.006
-3.076 1.331 -0.077 -0.161 0.035 -0.008 -0.018 0.004
0.102 -0.077 1.592 0.000 -0.006 0.137 -0.003 0.005
0.204 -0.161 0.000 1.587 0.000 -0.003 0.131 -0.002
-0.036 0.035 -0.006 0.000 1.601 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5021.81003 3711.73687 5245.58202 608.41159 -441.65188 1353.79641
Hartree 7016.04727 5841.02856 7479.34136 510.18283 -373.67122 1316.32002
E(xc) -723.83182 -724.04680 -723.85590 0.28641 -0.28229 -0.09879
Local -14029.47719-11541.78138-14691.85168 -1110.86613 794.53678 -2673.40754
n-local -65.57665 -63.09546 -64.80879 -0.14800 -0.24698 -1.97358
augment 10.97643 10.24539 10.06837 -0.35521 1.43689 0.02478
Kinetic 2746.24978 2741.83051 2721.57143 -7.56907 19.77299 4.92084
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0394109 -11.3195645 -11.1904291 -0.0575700 -0.1057087 -0.4178704
in kB -1.9652327 -2.0151055 -1.9921169 -0.0102486 -0.0188182 -0.0743892
external PRESSURE = -1.9908183 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
-----------------------------------------------------------------------------------------------
0.934E+02 -.321E+02 -.105E+03 -.922E+02 0.307E+02 0.102E+03 -.117E+01 0.138E+01 0.332E+01 -.303E-05 -.278E-04 0.903E-04
0.541E+02 0.182E+03 0.251E+02 -.537E+02 -.179E+03 -.247E+02 -.347E+00 -.303E+01 -.357E+00 0.726E-04 -.370E-04 0.338E-04
0.151E+03 0.112E+03 0.242E+02 -.149E+03 -.109E+03 -.239E+02 -.169E+01 -.254E+01 -.303E+00 -.974E-05 0.275E-04 0.176E-04
-.126E+03 -.287E+02 -.103E+03 0.124E+03 0.289E+02 0.101E+03 0.271E+01 -.164E+00 0.260E+01 0.155E-04 0.661E-04 -.457E-04
0.828E+02 -.543E+02 -.920E+02 -.799E+02 0.537E+02 0.909E+02 -.286E+01 0.495E+00 0.114E+01 -.471E-04 0.962E-04 0.896E-07
0.554E+02 -.147E+03 -.630E+02 -.532E+02 0.146E+03 0.617E+02 -.218E+01 0.169E+01 0.127E+01 -.606E-05 -.384E-04 0.566E-04
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0.113E+03 0.230E+02 -.212E+02 -.113E+03 -.258E+02 0.228E+02 0.134E+00 0.279E+01 -.157E+01 0.771E-05 -.272E-04 0.957E-04
-.284E+02 -.160E+03 0.249E+02 0.300E+02 0.163E+03 -.261E+02 -.155E+01 -.248E+01 0.122E+01 0.203E-03 -.112E-03 0.186E-03
-.562E+02 0.957E+02 0.755E+02 0.578E+02 -.967E+02 -.763E+02 -.151E+01 0.954E+00 0.840E+00 -.330E-03 -.141E-03 0.265E-04
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-.383E+02 -.871E+02 -.565E+02 0.363E+02 0.867E+02 0.591E+02 0.198E+01 0.398E+00 -.264E+01 -.387E-04 -.759E-04 0.454E-05
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0.558E+02 0.954E+02 0.855E+02 -.578E+02 -.958E+02 -.872E+02 0.203E+01 0.539E+00 0.183E+01 0.241E-03 -.262E-03 -.109E-03
0.802E+02 0.110E+03 -.100E+03 -.816E+02 -.110E+03 0.102E+03 0.147E+01 0.278E+00 -.136E+01 -.490E-03 -.216E-03 -.961E-03
-.897E+02 -.581E+02 0.262E+03 0.125E+03 0.535E+02 -.273E+03 -.357E+02 0.454E+01 0.110E+02 0.197E-03 -.994E-04 -.388E-04
0.691E+02 -.569E+02 -.100E+03 -.763E+02 0.539E+02 0.117E+03 0.696E+01 0.288E+01 -.171E+02 0.295E-03 -.117E-03 0.185E-03
0.601E+02 -.110E+03 0.243E+03 -.263E+02 0.101E+03 -.243E+03 -.338E+02 0.921E+01 -.921E+00 -.475E-04 -.108E-03 -.217E-04
0.228E+03 -.228E+03 -.552E+02 -.212E+03 0.262E+03 0.477E+02 -.160E+02 -.334E+02 0.757E+01 0.940E-06 -.168E-03 0.157E-03
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-.304E+03 -.173E+03 -.244E+02 0.330E+03 0.159E+03 -.204E+00 -.260E+02 0.131E+02 0.244E+02 -.173E-03 -.688E-04 0.665E-04
-.138E+02 0.465E+02 -.823E+01 0.137E+02 -.478E+02 0.889E+01 0.732E-01 0.136E+01 -.669E+00 -.237E-03 -.492E-04 0.268E-03
0.921E+02 0.422E+02 -.201E+03 -.907E+02 -.577E+02 0.205E+03 -.129E+01 0.156E+02 -.357E+01 -.839E-05 -.456E-04 0.570E-05
-.729E+01 -.119E+03 0.658E+02 -.598E+01 0.119E+03 -.711E+02 0.133E+02 0.146E+00 0.499E+01 -.165E-03 -.106E-03 0.479E-04
-.342E+02 0.126E+03 0.197E+01 0.334E+02 -.127E+03 -.196E+01 0.804E+00 0.711E+00 -.296E+00 0.391E-04 -.330E-03 -.824E-03
-.645E+02 0.766E+02 -.207E+03 0.517E+02 -.815E+02 0.211E+03 0.124E+02 0.517E+01 -.456E+01 0.248E-03 0.395E-04 -.566E-03
-.670E+02 0.180E+03 0.994E+02 0.528E+02 -.181E+03 -.105E+03 0.140E+02 0.105E+01 0.616E+01 -.598E-04 0.274E-04 -.539E-04
0.430E+02 0.270E+02 -.721E+02 -.446E+02 -.296E+02 0.764E+02 0.164E+01 0.264E+01 -.424E+01 0.917E-06 0.438E-05 0.271E-04
0.783E+01 -.741E+02 -.420E+02 -.669E+01 0.790E+02 0.438E+02 -.113E+01 -.487E+01 -.175E+01 -.180E-05 -.175E-04 0.273E-04
0.446E+02 -.488E+02 0.768E+02 -.508E+02 0.525E+02 -.808E+02 0.612E+01 -.361E+01 0.392E+01 0.940E-04 -.509E-04 0.259E-04
0.260E+02 0.631E+02 -.495E+02 -.268E+02 -.654E+02 0.543E+02 0.757E+00 0.233E+01 -.480E+01 0.250E-04 -.198E-05 0.548E-05
-.370E+02 0.601E+02 0.333E+02 0.417E+02 -.620E+02 -.353E+02 -.465E+01 0.192E+01 0.197E+01 0.115E-04 -.882E-05 0.128E-04
0.487E+02 0.579E+02 0.412E+02 -.525E+02 -.596E+02 -.445E+02 0.385E+01 0.167E+01 0.330E+01 0.288E-04 -.101E-04 0.640E-05
0.709E+02 0.139E+02 0.471E+02 -.747E+02 -.134E+02 -.508E+02 0.385E+01 -.591E+00 0.370E+01 -.175E-04 0.693E-05 -.203E-04
0.561E+02 0.404E+02 -.473E+02 -.585E+02 -.421E+02 0.518E+02 0.232E+01 0.178E+01 -.449E+01 -.128E-04 0.222E-06 0.430E-04
0.234E+01 0.678E+02 0.275E+02 0.904E+00 -.718E+02 -.292E+02 -.324E+01 0.395E+01 0.175E+01 0.203E-04 -.171E-04 -.998E-05
0.639E+02 -.609E+02 0.919E+02 -.684E+02 0.649E+02 -.973E+02 0.457E+01 -.405E+01 0.551E+01 -.203E-04 0.214E-05 -.401E-04
0.112E+03 0.102E+01 -.442E+02 -.120E+03 -.293E+01 0.474E+02 0.734E+01 0.193E+01 -.326E+01 -.434E-05 -.185E-04 0.329E-04
-.132E+02 -.349E+02 0.481E+02 0.142E+02 0.357E+02 -.509E+02 -.104E+01 -.886E+00 0.285E+01 -.179E-05 -.256E-04 0.258E-04
0.720E+01 -.625E+02 -.272E+02 -.728E+01 0.650E+02 0.292E+02 0.769E-01 -.245E+01 -.191E+01 0.495E-05 -.483E-04 0.301E-04
-.154E+02 0.412E+02 -.820E+01 0.169E+02 -.434E+02 0.978E+01 -.148E+01 0.214E+01 -.158E+01 -.569E-04 -.335E-04 0.314E-05
-.779E+01 0.230E+02 0.556E+02 0.788E+01 -.238E+02 -.586E+02 -.102E+00 0.757E+00 0.299E+01 -.389E-04 -.219E-04 -.249E-05
0.249E+02 0.597E+02 -.117E+01 -.268E+02 -.618E+02 -.790E-01 0.192E+01 0.204E+01 0.126E+01 0.224E-04 0.458E-04 0.344E-04
-.180E+02 0.434E+02 -.311E+02 0.205E+02 -.449E+02 0.324E+02 -.248E+01 0.146E+01 -.123E+01 -.709E-04 0.429E-04 -.183E-04
0.857E+02 -.182E+02 -.250E+02 -.926E+02 0.204E+02 0.237E+02 0.680E+01 -.218E+01 0.124E+01 0.153E-03 -.467E-04 0.300E-04
-.179E+02 -.444E+02 -.778E+02 0.211E+02 0.486E+02 0.824E+02 -.322E+01 -.429E+01 -.467E+01 -.766E-04 -.920E-04 -.113E-03
-.445E+02 -.378E+02 0.669E+02 0.493E+02 0.399E+02 -.717E+02 -.487E+01 -.210E+01 0.479E+01 0.228E-04 0.166E-04 -.620E-04
-.226E+01 -.555E+02 -.595E+02 0.325E+01 0.589E+02 0.660E+02 -.956E+00 -.336E+01 -.639E+01 -.391E-04 0.199E-04 0.651E-04
-.207E+02 -.101E+02 -.855E+02 0.202E+02 0.102E+02 0.908E+02 0.510E+00 -.809E-01 -.523E+01 -.107E-05 0.281E-04 -.789E-05
-.933E+02 0.157E+02 -.685E+01 0.981E+02 -.174E+02 0.596E+01 -.490E+01 0.175E+01 0.900E+00 -.149E-04 0.989E-05 -.156E-04
-.372E+02 -.610E+02 0.754E+02 0.403E+02 0.677E+02 -.783E+02 -.315E+01 -.671E+01 0.301E+01 0.390E-04 0.587E-04 -.564E-04
0.154E+02 -.468E+01 -.809E+02 -.155E+02 0.380E+01 0.862E+02 0.726E-01 0.877E+00 -.531E+01 -.329E-04 0.418E-04 -.294E-05
0.443E+02 0.263E+02 0.550E+01 -.475E+02 -.301E+02 -.778E+01 0.317E+01 0.375E+01 0.230E+01 -.129E-04 0.114E-04 0.364E-05
0.421E+02 -.637E+02 -.889E+01 -.444E+02 0.685E+02 0.797E+01 0.221E+01 -.478E+01 0.921E+00 -.136E-04 0.981E-05 0.140E-04
0.113E+02 -.816E+02 0.141E+02 -.115E+02 0.866E+02 -.162E+02 0.158E+00 -.493E+01 0.215E+01 -.474E-05 -.406E-05 0.631E-05
0.426E+01 -.353E+02 -.734E+02 -.400E+01 0.358E+02 0.787E+02 -.250E+00 -.581E+00 -.532E+01 -.386E-05 -.295E-05 0.567E-04
0.624E+02 -.142E+02 -.728E+00 -.672E+02 0.119E+02 -.347E+00 0.475E+01 0.231E+01 0.107E+01 -.250E-04 -.142E-04 0.849E-05
-.363E+02 -.876E+02 0.869E+02 0.384E+02 0.936E+02 -.919E+02 -.214E+01 -.615E+01 0.502E+01 0.716E-05 -.173E-05 -.423E-04
-.374E+02 -.894E+02 -.727E+02 0.378E+02 0.957E+02 0.789E+02 -.386E+00 -.606E+01 -.594E+01 -.160E-04 0.214E-04 0.583E-04
-.459E+02 0.149E+02 0.511E+02 0.466E+02 -.151E+02 -.542E+02 -.722E+00 0.163E+00 0.300E+01 0.170E-05 -.420E-04 -.202E-04
-.706E+02 0.255E+02 -.191E+02 0.730E+02 -.263E+02 0.208E+02 -.242E+01 0.833E+00 -.171E+01 0.455E-04 -.195E-04 -.109E-03
0.380E+02 0.426E+02 -.666E+00 -.407E+02 -.439E+02 0.168E+01 0.265E+01 0.131E+01 -.102E+01 0.362E-04 -.227E-04 -.469E-04
0.724E+01 0.416E+00 0.516E+02 -.777E+01 0.139E+01 -.541E+02 0.520E+00 -.181E+01 0.248E+01 0.306E-04 -.601E-04 0.104E-04
0.387E+02 -.254E+01 -.272E+02 -.411E+02 0.452E+01 0.274E+02 0.235E+01 -.197E+01 -.251E+00 -.122E-03 0.214E-04 -.106E-03
0.184E+02 0.568E+02 -.249E+02 -.194E+02 -.596E+02 0.253E+02 0.106E+01 0.286E+01 -.422E+00 -.673E-04 -.918E-04 -.133E-03
-.253E+02 -.578E+02 -.557E+02 0.263E+02 0.644E+02 0.574E+02 -.107E+01 -.680E+01 -.175E+01 0.628E-04 0.375E-03 0.511E-04
-.751E+02 0.570E+02 -.463E+02 0.810E+02 -.613E+02 0.480E+02 -.573E+01 0.421E+01 -.168E+01 0.314E-03 -.224E-03 0.213E-04
-.704E+02 0.115E+02 0.648E+02 0.760E+02 -.983E+01 -.699E+02 -.533E+01 -.154E+01 0.486E+01 -.119E-03 -.159E-04 0.117E-03
-.336E+02 0.832E+02 -.321E+02 0.354E+02 -.885E+02 0.362E+02 -.185E+01 0.538E+01 -.418E+01 -.510E-04 0.146E-03 -.106E-03
-----------------------------------------------------------------------------------------------
0.376E+02 -.595E+02 -.351E+02 -.412E-12 0.284E-13 0.149E-12 -.376E+02 0.595E+02 0.352E+02 -.492E-04 -.182E-02 -.255E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.16325 10.57962 4.64119 -0.033383 -0.005202 0.006906
7.70825 7.96461 3.93011 -0.014335 -0.043259 -0.006828
3.80119 9.14970 3.17272 -0.000193 0.019311 -0.004612
19.66214 12.75529 7.53834 0.022714 0.016075 0.019702
16.76677 11.58505 7.59908 0.052194 -0.034407 0.002975
18.14772 15.49553 7.53919 0.003718 -0.010197 -0.005125
7.77397 9.82618 4.02129 0.122678 0.054755 0.058116
4.75244 10.74211 3.43612 -0.000159 -0.019828 0.032176
10.52177 10.82472 5.17115 0.044657 -0.008757 -0.024321
13.18903 9.51757 5.15939 0.031326 -0.022776 0.019750
10.96104 8.47882 7.03418 -0.047354 -0.025410 -0.035283
18.47323 11.46993 6.84459 -0.051545 0.061557 -0.056298
19.57624 14.48820 6.86486 -0.052582 -0.031242 -0.065945
19.38703 8.41959 6.77235 0.019461 -0.039003 0.108066
17.43009 6.39238 5.70212 0.092927 0.121534 0.060369
17.28416 7.28779 8.62303 0.095361 0.031739 0.337495
8.14848 10.45808 2.53894 0.069070 -0.033411 0.064304
8.98270 10.24305 5.07898 -0.170637 -0.060824 -0.082878
5.47228 11.25526 2.01463 -0.061257 0.093890 -0.101540
3.69775 11.96117 3.86470 -0.072712 -0.012239 0.022662
18.35359 11.64045 5.20145 0.048759 0.039464 -0.005750
19.08073 9.97949 7.19145 -0.004887 -0.025664 0.010628
19.44357 14.26132 5.20759 0.040292 0.110836 -0.030516
20.99805 15.33049 7.08394 0.000392 -0.224115 -0.205908
11.56775 9.56926 5.79567 -0.021042 -0.000584 -0.008641
10.07009 9.22196 8.31060 0.153945 0.049345 0.091767
13.85369 11.10850 5.24068 0.080908 -0.019819 -0.224223
18.02795 7.37171 7.04155 0.023537 -0.068683 -0.295135
18.34943 7.68267 9.92593 -0.304436 0.252940 -0.123736
18.45592 5.12855 5.12024 -0.211626 -0.205746 0.386274
5.81269 10.01835 5.52420 0.005004 -0.013884 0.013307
6.39794 11.59868 4.99596 0.010628 0.016835 -0.009681
7.39542 10.88833 2.08783 -0.078033 0.027858 -0.051966
7.54552 7.49746 4.91293 0.002424 0.022029 0.003186
8.65815 7.58009 3.52892 0.006288 -0.009231 0.000677
6.90595 7.63269 3.25304 0.002258 -0.009141 0.002783
3.01203 9.28203 2.41660 -0.007881 -0.006502 -0.001163
3.32596 8.79727 4.10149 0.001400 0.001956 0.004779
4.46927 8.35012 2.81971 0.005478 -0.009314 -0.001005
4.91088 11.72839 1.37592 0.080392 -0.068879 0.087936
2.84241 11.70545 4.24540 0.059766 0.019878 -0.029165
11.02111 11.23373 3.82928 0.005593 0.003771 -0.011311
10.48056 11.99715 6.09039 -0.003052 0.016936 0.023628
13.90985 8.46410 5.94308 -0.002060 0.014099 -0.003264
13.24290 9.15872 3.71122 -0.015397 0.002851 -0.020300
10.02368 7.49325 6.42034 0.010294 0.001450 0.010445
12.14652 7.79515 7.61924 0.012801 0.002650 0.017121
9.12324 9.53990 8.13079 -0.127767 0.029729 -0.021895
10.53383 9.84940 8.96805 -0.032437 -0.071839 -0.069131
14.55801 11.40291 4.56369 -0.072460 -0.043418 0.066263
13.99704 11.56827 6.13232 0.031673 0.077996 0.155155
19.54744 12.78166 8.63569 0.023092 0.014319 0.007303
20.68742 12.39309 7.33989 -0.022631 -0.011924 0.008146
18.74784 12.47044 4.85649 -0.036448 -0.042154 0.038377
16.76289 11.41038 8.68489 0.024948 -0.004267 0.006247
16.12405 10.82507 7.13078 -0.042867 -0.015832 0.009172
16.31971 12.57147 7.40785 -0.021467 0.036358 -0.001037
18.12659 16.50286 7.09596 -0.006485 0.007419 -0.007807
18.21392 15.61057 8.63242 0.005958 -0.002230 0.008304
17.18277 15.01426 7.31812 0.017358 0.000742 -0.004308
19.69784 15.00440 4.63344 -0.033811 -0.091365 0.073077
21.01371 16.01216 7.76423 0.014370 0.224447 0.215937
19.72904 8.31750 5.32386 0.016870 0.000856 -0.054340
20.56353 8.01244 7.59754 -0.026716 0.000918 -0.032593
16.17525 5.77120 6.20785 -0.031962 -0.024733 -0.007548
17.19261 7.26148 4.51441 -0.008740 -0.001981 0.023564
16.15236 8.25457 8.73990 -0.001030 0.007406 -0.025357
16.78766 5.89306 8.81209 0.016272 -0.002602 -0.018315
18.51450 8.66079 10.16767 0.002491 -0.212098 -0.035668
19.14993 7.10517 10.14867 0.176575 -0.075474 0.040708
19.19402 5.34440 4.46658 0.251515 0.090650 -0.244485
18.73400 4.35860 5.73235 -0.067999 0.135434 -0.110228
-----------------------------------------------------------------------------------
total drift: -0.031932 -0.026869 0.016944
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5024719787 eV
energy without entropy= -383.5517234072 energy(sigma->0) = -383.51888912
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.492 0.013 2.177
2 0.672 1.506 0.017 2.195
3 0.672 1.504 0.017 2.193
4 0.672 1.492 0.013 2.177
5 0.672 1.506 0.017 2.195
6 0.672 1.504 0.017 2.192
7 0.667 0.958 0.331 1.955
8 0.672 0.958 0.318 1.949
9 0.677 0.963 0.267 1.907
10 0.678 0.985 0.239 1.902
11 0.679 0.981 0.235 1.896
12 0.666 0.960 0.335 1.961
13 0.672 0.958 0.317 1.947
14 0.673 0.965 0.274 1.913
15 0.678 0.978 0.233 1.890
16 0.679 0.979 0.237 1.896
17 1.244 2.951 0.010 4.205
18 1.236 2.970 0.005 4.210
19 1.242 2.951 0.010 4.203
20 1.245 2.943 0.010 4.198
21 1.244 2.948 0.010 4.202
22 1.234 2.978 0.005 4.217
23 1.242 2.950 0.010 4.202
24 1.245 2.948 0.011 4.203
25 0.974 2.195 0.006 3.174
26 0.964 2.234 0.014 3.212
27 0.964 2.236 0.014 3.214
28 0.974 2.196 0.006 3.176
29 0.960 2.240 0.014 3.213
30 0.964 2.234 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
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 0.161 0.002 0.000 0.163
40 0.153 0.006 0.000 0.159
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.162 0.004 0.000 0.166
49 0.160 0.004 0.000 0.165
50 0.159 0.004 0.000 0.164
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.165
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.153 0.006 0.000 0.159
62 0.157 0.006 0.000 0.163
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 0.152
69 0.160 0.004 0.000 0.164
70 0.162 0.004 0.000 0.167
71 0.163 0.004 0.000 0.167
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 707.849
User time (sec): 632.203
System time (sec): 75.645
Elapsed time (sec): 710.249
Maximum memory used (kb): 1301476.
Average memory used (kb): N/A
Minor page faults: 474080
Major page faults: 0
Voluntary context switches: 12881