iterations/neb0_image05_iter45_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 07:36:38
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 0.214 0.527 0.323- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.266 0.397 0.275- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.135 0.456 0.225- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.649 0.640 0.489- 53 1.10 52 1.10 12 1.85 13 1.86
5 0.556 0.583 0.503- 55 1.10 57 1.10 56 1.11 12 1.84
6 0.597 0.776 0.489- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.267 0.490 0.282- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.167 0.535 0.242- 20 1.66 19 1.67 1 1.86 3 1.87
9 0.359 0.540 0.358- 42 1.48 43 1.49 18 1.65 25 1.75
10 0.445 0.473 0.352- 45 1.48 44 1.51 25 1.73 27 1.75
11 0.373 0.422 0.483- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.610 0.576 0.445- 22 1.64 21 1.67 5 1.84 4 1.85
13 0.645 0.726 0.444- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.638 0.422 0.438- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.573 0.321 0.368- 65 1.49 66 1.50 30 1.73 28 1.75
16 0.567 0.367 0.561- 67 1.49 68 1.50 29 1.73 28 1.76
17 0.280 0.522 0.183- 33 0.98 7 1.65
18 0.307 0.511 0.353- 9 1.65 7 1.65
19 0.191 0.562 0.148- 40 0.97 8 1.67
20 0.132 0.596 0.271- 41 0.97 8 1.66
21 0.602 0.584 0.336- 54 0.98 12 1.67
22 0.628 0.500 0.466- 14 1.64 12 1.64
23 0.640 0.715 0.333- 61 0.97 13 1.68
24 0.692 0.768 0.459- 62 0.97 13 1.67
25 0.393 0.476 0.399- 10 1.73 9 1.75 11 1.76
26 0.344 0.460 0.568- 48 1.02 49 1.02 11 1.73
27 0.460 0.558 0.347- 51 1.02 50 1.05 10 1.75
28 0.592 0.370 0.456- 14 1.74 15 1.75 16 1.76
29 0.603 0.386 0.648- 70 1.01 69 1.02 16 1.73
30 0.607 0.258 0.329- 71 1.02 72 1.02 15 1.73
31 0.202 0.499 0.382- 1 1.10
32 0.222 0.578 0.347- 1 1.10
33 0.255 0.543 0.153- 17 0.98
34 0.260 0.373 0.341- 2 1.10
35 0.297 0.377 0.248- 2 1.10
36 0.239 0.380 0.230- 2 1.10
37 0.109 0.462 0.175- 3 1.10
38 0.120 0.438 0.287- 3 1.10
39 0.158 0.416 0.201- 3 1.10
40 0.172 0.585 0.105- 19 0.97
41 0.103 0.583 0.296- 20 0.97
42 0.375 0.559 0.269- 9 1.48
43 0.358 0.598 0.419- 9 1.49
44 0.472 0.426 0.409- 10 1.51
45 0.449 0.452 0.257- 10 1.48
46 0.342 0.373 0.442- 11 1.49
47 0.413 0.388 0.521- 11 1.49
48 0.312 0.477 0.557- 26 1.02
49 0.360 0.491 0.612- 26 1.02
50 0.491 0.566 0.315- 27 1.05
51 0.463 0.579 0.409- 27 1.02
52 0.643 0.640 0.561- 4 1.10
53 0.683 0.622 0.477- 4 1.10
54 0.616 0.625 0.310- 21 0.98
55 0.555 0.575 0.576- 5 1.10
56 0.540 0.539 0.472- 5 1.11
57 0.538 0.629 0.484- 5 1.10
58 0.596 0.826 0.459- 6 1.10
59 0.599 0.782 0.562- 6 1.10
60 0.565 0.752 0.474- 6 1.10
61 0.648 0.752 0.295- 23 0.97
62 0.692 0.802 0.504- 24 0.97
63 0.649 0.417 0.341- 14 1.50
64 0.677 0.402 0.493- 14 1.49
65 0.531 0.289 0.400- 15 1.49
66 0.564 0.364 0.288- 15 1.50
67 0.530 0.416 0.570- 16 1.49
68 0.550 0.297 0.574- 16 1.50
69 0.609 0.434 0.664- 29 1.02
70 0.630 0.356 0.663- 29 1.01
71 0.632 0.269 0.285- 30 1.02
72 0.617 0.220 0.370- 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)
0.213691270 0.527278850 0.323182610
0.265511690 0.396769570 0.275099950
0.135447620 0.455729200 0.224842220
0.649228860 0.639950930 0.488798690
0.556167190 0.582882110 0.503141030
0.596792100 0.775992040 0.488896420
0.267440880 0.489932730 0.281825470
0.167042960 0.535381800 0.242362680
0.358683390 0.539596220 0.358071850
0.445150350 0.473086510 0.351723160
0.373049540 0.421887040 0.483018030
0.610103430 0.576373960 0.445156070
0.644710920 0.726078020 0.443657760
0.637639850 0.422217770 0.438055130
0.572769860 0.320665700 0.367557940
0.566986830 0.366645310 0.561373630
0.279932970 0.521647700 0.183116560
0.307171450 0.510998450 0.352849450
0.191226340 0.561914100 0.148267960
0.131627670 0.595871430 0.270589380
0.602429550 0.584316380 0.335710550
0.628115290 0.500308340 0.465521300
0.639995140 0.714634720 0.333352480
0.692162470 0.767793570 0.459061700
0.392540890 0.475642960 0.399118580
0.343919340 0.459794810 0.568324690
0.460011600 0.557675450 0.347174850
0.592188150 0.370047690 0.455606450
0.603054200 0.385534060 0.647988600
0.606981130 0.257752620 0.328640880
0.202095400 0.498660170 0.381637310
0.221748320 0.578095990 0.347102830
0.254915640 0.543277200 0.152720220
0.260270400 0.373398370 0.340587350
0.297170520 0.377467190 0.248440440
0.238716710 0.380004120 0.230255180
0.108942360 0.462377730 0.174823020
0.119799100 0.438361350 0.287168140
0.157644810 0.415637030 0.201289950
0.172464020 0.584875960 0.105188120
0.103166120 0.583454850 0.296351390
0.375051090 0.559384200 0.268558340
0.357892060 0.598163240 0.419309170
0.472212350 0.425772030 0.408520330
0.449120910 0.452067480 0.257297520
0.341750530 0.372584810 0.442306510
0.412938680 0.387906750 0.521183480
0.312492230 0.476551530 0.556677890
0.359903760 0.490800080 0.611687890
0.490803990 0.566342740 0.315392240
0.462767580 0.578811260 0.408920080
0.643375950 0.640413750 0.561397930
0.683360180 0.622045910 0.476781210
0.616282330 0.624672230 0.310327590
0.554968450 0.575370830 0.575666440
0.540034170 0.538986890 0.472068250
0.538102190 0.628857590 0.484373550
0.595917700 0.826381700 0.459291820
0.598781840 0.781620710 0.561868220
0.564653760 0.751982720 0.473801030
0.648016520 0.751789460 0.295034190
0.692377750 0.802168180 0.504251750
0.648948190 0.417448450 0.340722470
0.676902130 0.402179130 0.492736220
0.530811510 0.289207060 0.400381150
0.564372350 0.363889790 0.287914440
0.529967220 0.415751070 0.570100090
0.550372980 0.296767940 0.574022150
0.608846230 0.434100970 0.664137630
0.629656670 0.356376900 0.662549280
0.631738550 0.269143120 0.285043150
0.616551650 0.219754400 0.369836150
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)
0.21369127 0.52727885 0.32318261
0.26551169 0.39676957 0.27509995
0.13544762 0.45572920 0.22484222
0.64922886 0.63995093 0.48879869
0.55616719 0.58288211 0.50314103
0.59679210 0.77599204 0.48889642
0.26744088 0.48993273 0.28182547
0.16704296 0.53538180 0.24236268
0.35868339 0.53959622 0.35807185
0.44515035 0.47308651 0.35172316
0.37304954 0.42188704 0.48301803
0.61010343 0.57637396 0.44515607
0.64471092 0.72607802 0.44365776
0.63763985 0.42221777 0.43805513
0.57276986 0.32066570 0.36755794
0.56698683 0.36664531 0.56137363
0.27993297 0.52164770 0.18311656
0.30717145 0.51099845 0.35284945
0.19122634 0.56191410 0.14826796
0.13162767 0.59587143 0.27058938
0.60242955 0.58431638 0.33571055
0.62811529 0.50030834 0.46552130
0.63999514 0.71463472 0.33335248
0.69216247 0.76779357 0.45906170
0.39254089 0.47564296 0.39911858
0.34391934 0.45979481 0.56832469
0.46001160 0.55767545 0.34717485
0.59218815 0.37004769 0.45560645
0.60305420 0.38553406 0.64798860
0.60698113 0.25775262 0.32864088
0.20209540 0.49866017 0.38163731
0.22174832 0.57809599 0.34710283
0.25491564 0.54327720 0.15272022
0.26027040 0.37339837 0.34058735
0.29717052 0.37746719 0.24844044
0.23871671 0.38000412 0.23025518
0.10894236 0.46237773 0.17482302
0.11979910 0.43836135 0.28716814
0.15764481 0.41563703 0.20128995
0.17246402 0.58487596 0.10518812
0.10316612 0.58345485 0.29635139
0.37505109 0.55938420 0.26855834
0.35789206 0.59816324 0.41930917
0.47221235 0.42577203 0.40852033
0.44912091 0.45206748 0.25729752
0.34175053 0.37258481 0.44230651
0.41293868 0.38790675 0.52118348
0.31249223 0.47655153 0.55667789
0.35990376 0.49080008 0.61168789
0.49080399 0.56634274 0.31539224
0.46276758 0.57881126 0.40892008
0.64337595 0.64041375 0.56139793
0.68336018 0.62204591 0.47678121
0.61628233 0.62467223 0.31032759
0.55496845 0.57537083 0.57566644
0.54003417 0.53898689 0.47206825
0.53810219 0.62885759 0.48437355
0.59591770 0.82638170 0.45929182
0.59878184 0.78162071 0.56186822
0.56465376 0.75198272 0.47380103
0.64801652 0.75178946 0.29503419
0.69237775 0.80216818 0.50425175
0.64894819 0.41744845 0.34072247
0.67690213 0.40217913 0.49273622
0.53081151 0.28920706 0.40038115
0.56437235 0.36388979 0.28791444
0.52996722 0.41575107 0.57010009
0.55037298 0.29676794 0.57402215
0.60884623 0.43410097 0.66413763
0.62965667 0.35637690 0.66254928
0.63173855 0.26914312 0.28504315
0.61655165 0.21975440 0.36983615
position of ions in cartesian coordinates (Angst):
6.41073810 10.54557700 4.84773915
7.96535070 7.93539140 4.12649925
4.06342860 9.11458400 3.37263330
19.47686580 12.79901860 7.33198035
16.68501570 11.65764220 7.54711545
17.90376300 15.51984080 7.33344630
8.02322640 9.79865460 4.22738205
5.01128880 10.70763600 3.63544020
10.76050170 10.79192440 5.37107775
13.35451050 9.46173020 5.27584740
11.19148620 8.43774080 7.24527045
18.30310290 11.52747920 6.67734105
19.34132760 14.52156040 6.65486640
19.12919550 8.44435540 6.57082695
17.18309580 6.41331400 5.51336910
17.00960490 7.33290620 8.42060445
8.39798910 10.43295400 2.74674840
9.21514350 10.21996900 5.29274175
5.73679020 11.23828200 2.22401940
3.94883010 11.91742860 4.05884070
18.07288650 11.68632760 5.03565825
18.84345870 10.00616680 6.98281950
19.19985420 14.29269440 5.00028720
20.76487410 15.35587140 6.88592550
11.77622670 9.51285920 5.98677870
10.31758020 9.19589620 8.52487035
13.80034800 11.15350900 5.20762275
17.76564450 7.40095380 6.83409675
18.09162600 7.71068120 9.71982900
18.20943390 5.15505240 4.92961320
6.06286200 9.97320340 5.72455965
6.65244960 11.56191980 5.20654245
7.64746920 10.86554400 2.29080330
7.80811200 7.46796740 5.10881025
8.91511560 7.54934380 3.72660660
7.16150130 7.60008240 3.45382770
3.26827080 9.24755460 2.62234530
3.59397300 8.76722700 4.30752210
4.72934430 8.31274060 3.01934925
5.17392060 11.69751920 1.57782180
3.09498360 11.66909700 4.44527085
11.25153270 11.18768400 4.02837510
10.73676180 11.96326480 6.28963755
14.16637050 8.51544060 6.12780495
13.47362730 9.04134960 3.85946280
10.25251590 7.45169620 6.63459765
12.38816040 7.75813500 7.81775220
9.37476690 9.53103060 8.35016835
10.79711280 9.81600160 9.17531835
14.72411970 11.32685480 4.73088360
13.88302740 11.57622520 6.13380120
19.30127850 12.80827500 8.42096895
20.50080540 12.44091820 7.15171815
18.48846990 12.49344460 4.65491385
16.64905350 11.50741660 8.63499660
16.20102510 10.77973780 7.08102375
16.14306570 12.57715180 7.26560325
17.87753100 16.52763400 6.88937730
17.96345520 15.63241420 8.42802330
16.93961280 15.03965440 7.10701545
19.44049560 15.03578920 4.42551285
20.77133250 16.04336360 7.56377625
19.46844570 8.34896900 5.11083705
20.30706390 8.04358260 7.39104330
15.92434530 5.78414120 6.00571725
16.93117050 7.27779580 4.31871660
15.89901660 8.31502140 8.55150135
16.51118940 5.93535880 8.61033225
18.26538690 8.68201940 9.96206445
18.88970010 7.12753800 9.93823920
18.95215650 5.38286240 4.27564725
18.49654950 4.39508800 5.54754225
--------------------------------------------------------------------------------------------------------
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 563004. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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 2383
Maximum index for augmentation-charges 1422 (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) : 0.1448501E+04 (-0.4421992E+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 = 14610.72313256
-Hartree energ DENC = -20127.98205466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03059335
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02393008
eigenvalues EBANDS = -1104.14446467
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.50108885 eV
energy without entropy = 1448.47715877 energy(sigma->0) = 1448.49311215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217388E+04 (-0.1140224E+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 = 14610.72313256
-Hartree energ DENC = -20127.98205466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03059335
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06079374
eigenvalues EBANDS = -2321.56915332
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.11326386 eV
energy without entropy = 231.05247012 energy(sigma->0) = 231.09299928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5926427E+03 (-0.5894369E+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 = 14610.72313256
-Hartree energ DENC = -20127.98205466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03059335
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02290996
eigenvalues EBANDS = -2914.17392400
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.52939060 eV
energy without entropy = -361.55230056 energy(sigma->0) = -361.53702725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7146673E+02 (-0.7121965E+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 = 14610.72313256
-Hartree energ DENC = -20127.98205466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03059335
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03841649
eigenvalues EBANDS = -2985.65616330
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.99612337 eV
energy without entropy = -433.03453986 energy(sigma->0) = -433.00892887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1654728E+01 (-0.1651819E+01)
number of electron 184.0000154 magnetization
augmentation part 8.2689290 magnetization
Broyden mixing:
rms(total) = 0.42619E+01 rms(broyden)= 0.42595E+01
rms(prec ) = 0.44218E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14610.72313256
-Hartree energ DENC = -20127.98205466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03059335
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03897644
eigenvalues EBANDS = -2987.31145162
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.65085175 eV
energy without entropy = -434.68982818 energy(sigma->0) = -434.66384389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4586252E+02 (-0.1473561E+02)
number of electron 184.0000128 magnetization
augmentation part 6.3761300 magnetization
Broyden mixing:
rms(total) = 0.20799E+01 rms(broyden)= 0.20792E+01
rms(prec ) = 0.21182E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1526
1.1526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14610.72313256
-Hartree energ DENC = -20556.15501862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.28369064
PAW double counting = 10138.54471974 -9993.04669561
entropy T*S EENTRO = 0.04283280
eigenvalues EBANDS = -2533.42269521
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.78832810 eV
energy without entropy = -388.83116089 energy(sigma->0) = -388.80260569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3458875E+01 (-0.1334264E+01)
number of electron 184.0000127 magnetization
augmentation part 6.0867998 magnetization
Broyden mixing:
rms(total) = 0.10386E+01 rms(broyden)= 0.10384E+01
rms(prec ) = 0.10637E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2894
1.2894 1.2894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14610.72313256
-Hartree energ DENC = -20699.04577425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.47702451
PAW double counting = 15050.72671333 -14905.94689612
entropy T*S EENTRO = 0.02511463
eigenvalues EBANDS = -2394.53047311
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.32945285 eV
energy without entropy = -385.35456748 energy(sigma->0) = -385.33782439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1452154E+01 (-0.2204232E+00)
number of electron 184.0000127 magnetization
augmentation part 6.1810268 magnetization
Broyden mixing:
rms(total) = 0.43191E+00 rms(broyden)= 0.43185E+00
rms(prec ) = 0.45122E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4671
2.2593 1.0710 1.0710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14610.72313256
-Hartree energ DENC = -20772.55579144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.46468483
PAW double counting = 17284.42467870 -17139.85788221
entropy T*S EENTRO = 0.03459768
eigenvalues EBANDS = -2323.35242407
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.87729835 eV
energy without entropy = -383.91189603 energy(sigma->0) = -383.88883091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5550628E+00 (-0.1275477E+00)
number of electron 184.0000127 magnetization
augmentation part 6.1565600 magnetization
Broyden mixing:
rms(total) = 0.12200E+00 rms(broyden)= 0.12186E+00
rms(prec ) = 0.14195E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3269
2.2970 1.0929 0.9588 0.9588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14610.72313256
-Hartree energ DENC = -20854.72023252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.54896221
PAW double counting = 18956.72880067 -18812.45810336
entropy T*S EENTRO = 0.03192760
eigenvalues EBANDS = -2244.41842828
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32223552 eV
energy without entropy = -383.35416312 energy(sigma->0) = -383.33287806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5214159E-01 (-0.4346997E-01)
number of electron 184.0000127 magnetization
augmentation part 6.1441377 magnetization
Broyden mixing:
rms(total) = 0.91153E-01 rms(broyden)= 0.91012E-01
rms(prec ) = 0.10772E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2103
2.3094 1.1629 0.9390 0.8202 0.8202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14610.72313256
-Hartree energ DENC = -20874.07338744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08083216
PAW double counting = 19046.47660610 -18902.18058123
entropy T*S EENTRO = 0.03131861
eigenvalues EBANDS = -2225.56972029
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27009393 eV
energy without entropy = -383.30141254 energy(sigma->0) = -383.28053347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.4070729E-01 (-0.5003129E-02)
number of electron 184.0000127 magnetization
augmentation part 6.1422449 magnetization
Broyden mixing:
rms(total) = 0.70580E-01 rms(broyden)= 0.70531E-01
rms(prec ) = 0.86919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2172
2.2649 1.1116 1.1116 1.3041 0.9254 0.5853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14610.72313256
-Hartree energ DENC = -20883.68316440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.27890429
PAW double counting = 19065.90524906 -18921.57963495
entropy T*S EENTRO = 0.05099845
eigenvalues EBANDS = -2216.16657725
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22938664 eV
energy without entropy = -383.28038509 energy(sigma->0) = -383.24638612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1379130E-01 (-0.7984835E-02)
number of electron 184.0000126 magnetization
augmentation part 6.1438638 magnetization
Broyden mixing:
rms(total) = 0.10118E+00 rms(broyden)= 0.10094E+00
rms(prec ) = 0.11531E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1778
2.0967 2.0967 1.0787 1.0787 0.7439 0.7439 0.4062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14610.72313256
-Hartree energ DENC = -20898.95730111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51813359
PAW double counting = 19053.01692289 -18908.63844814
entropy T*S EENTRO = 0.05059862
eigenvalues EBANDS = -2201.17033935
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21559534 eV
energy without entropy = -383.26619396 energy(sigma->0) = -383.23246154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2547583E-01 (-0.1084622E-01)
number of electron 184.0000127 magnetization
augmentation part 6.1435721 magnetization
Broyden mixing:
rms(total) = 0.64046E-01 rms(broyden)= 0.63818E-01
rms(prec ) = 0.75131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0822
2.1655 2.1655 1.0859 1.0859 0.7430 0.7430 0.3345 0.3345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14610.72313256
-Hartree energ DENC = -20911.97205934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.73453901
PAW double counting = 19045.35560532 -18900.94197178
entropy T*S EENTRO = 0.05236699
eigenvalues EBANDS = -2188.38343787
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19011951 eV
energy without entropy = -383.24248651 energy(sigma->0) = -383.20757518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3839189E-02 (-0.1481099E-02)
number of electron 184.0000126 magnetization
augmentation part 6.1391293 magnetization
Broyden mixing:
rms(total) = 0.40972E-01 rms(broyden)= 0.40876E-01
rms(prec ) = 0.51924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
2.5099 2.5099 1.1061 1.1061 0.8971 0.7677 0.7677 0.4215 0.2708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14610.72313256
-Hartree energ DENC = -20916.32297585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80567857
PAW double counting = 19042.71167111 -18898.29019958
entropy T*S EENTRO = 0.04885385
eigenvalues EBANDS = -2184.10414657
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18628032 eV
energy without entropy = -383.23513417 energy(sigma->0) = -383.20256494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.3918330E-02 (-0.1282816E-02)
number of electron 184.0000127 magnetization
augmentation part 6.1370730 magnetization
Broyden mixing:
rms(total) = 0.22092E-01 rms(broyden)= 0.21989E-01
rms(prec ) = 0.30803E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1736
2.6802 2.6802 1.1054 1.1054 1.0103 1.0103 0.7373 0.7373 0.3984 0.2712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14610.72313256
-Hartree energ DENC = -20933.27643808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04771952
PAW double counting = 19018.52669761 -18874.07455320
entropy T*S EENTRO = 0.05028952
eigenvalues EBANDS = -2167.42091553
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18236199 eV
energy without entropy = -383.23265151 energy(sigma->0) = -383.19912516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4239869E-02 (-0.1520192E-02)
number of electron 184.0000126 magnetization
augmentation part 6.1345852 magnetization
Broyden mixing:
rms(total) = 0.26992E-01 rms(broyden)= 0.26912E-01
rms(prec ) = 0.33132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1588
3.1576 2.5626 1.1789 1.1789 0.9834 0.9012 0.9012 0.6125 0.6125 0.3897
0.2687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14610.72313256
-Hartree energ DENC = -20942.18357984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16439133
PAW double counting = 19011.48995356 -18867.03058998
entropy T*S EENTRO = 0.04916130
eigenvalues EBANDS = -2158.64077639
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18660186 eV
energy without entropy = -383.23576316 energy(sigma->0) = -383.20298896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4195521E-02 (-0.6301538E-03)
number of electron 184.0000127 magnetization
augmentation part 6.1352374 magnetization
Broyden mixing:
rms(total) = 0.17691E-01 rms(broyden)= 0.17632E-01
rms(prec ) = 0.22307E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1746
3.4785 2.5129 1.2783 1.2783 1.0113 1.0113 0.8434 0.8434 0.5949 0.5949
0.3769 0.2706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14610.72313256
-Hartree energ DENC = -20948.21348573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21053798
PAW double counting = 18995.81177918 -18851.34288168
entropy T*S EENTRO = 0.04961964
eigenvalues EBANDS = -2152.67120494
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19079738 eV
energy without entropy = -383.24041703 energy(sigma->0) = -383.20733726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8069588E-02 (-0.2185627E-03)
number of electron 184.0000127 magnetization
augmentation part 6.1347961 magnetization
Broyden mixing:
rms(total) = 0.11770E-01 rms(broyden)= 0.11712E-01
rms(prec ) = 0.15252E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2552
4.1392 2.3570 2.0342 1.1903 1.1903 0.8902 0.8902 0.9071 0.9071 0.5843
0.5843 0.3732 0.2706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14610.72313256
-Hartree energ DENC = -20954.48776758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26055414
PAW double counting = 18987.46420431 -18842.99251157
entropy T*S EENTRO = 0.04998261
eigenvalues EBANDS = -2146.45816704
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19886697 eV
energy without entropy = -383.24884958 energy(sigma->0) = -383.21552784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1153622E-01 (-0.2296167E-03)
number of electron 184.0000127 magnetization
augmentation part 6.1346329 magnetization
Broyden mixing:
rms(total) = 0.10741E-01 rms(broyden)= 0.10735E-01
rms(prec ) = 0.12497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3326
4.9353 2.5133 2.2704 1.1916 1.1916 1.0943 1.0943 0.9075 0.8160 0.8160
0.5905 0.5905 0.3743 0.2705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14610.72313256
-Hartree energ DENC = -20961.92168738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30594109
PAW double counting = 18983.51372905 -18839.04087412
entropy T*S EENTRO = 0.05013311
eigenvalues EBANDS = -2139.08248310
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21040319 eV
energy without entropy = -383.26053631 energy(sigma->0) = -383.22711423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8390353E-02 (-0.1287320E-03)
number of electron 184.0000127 magnetization
augmentation part 6.1349288 magnetization
Broyden mixing:
rms(total) = 0.41933E-02 rms(broyden)= 0.41399E-02
rms(prec ) = 0.53632E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4309
6.1071 2.8069 2.4118 1.2943 1.2943 1.2512 1.0649 1.0649 0.8220 0.8220
0.7002 0.5896 0.5896 0.3742 0.2705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14610.72313256
-Hartree energ DENC = -20965.44878695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30781385
PAW double counting = 18979.31612139 -18834.84125317
entropy T*S EENTRO = 0.04963488
eigenvalues EBANDS = -2135.56716172
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21879355 eV
energy without entropy = -383.26842843 energy(sigma->0) = -383.23533851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6089418E-02 (-0.4689503E-04)
number of electron 184.0000127 magnetization
augmentation part 6.1346452 magnetization
Broyden mixing:
rms(total) = 0.36801E-02 rms(broyden)= 0.36753E-02
rms(prec ) = 0.42701E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4072
6.2147 2.8579 2.4231 1.3958 1.3958 1.1970 0.9934 0.9934 0.8194 0.8194
0.7856 0.7856 0.5943 0.5943 0.3743 0.2705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14610.72313256
-Hartree energ DENC = -20967.25159514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30797480
PAW double counting = 18982.33359243 -18837.85915481
entropy T*S EENTRO = 0.04982322
eigenvalues EBANDS = -2133.77036162
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22488296 eV
energy without entropy = -383.27470618 energy(sigma->0) = -383.24149070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2226760E-02 (-0.6248964E-05)
number of electron 184.0000127 magnetization
augmentation part 6.1346953 magnetization
Broyden mixing:
rms(total) = 0.29567E-02 rms(broyden)= 0.29556E-02
rms(prec ) = 0.35063E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5015
6.7632 3.2126 2.3646 1.7663 1.7663 1.1488 1.1488 1.2094 0.9678 0.9678
0.8293 0.8293 0.7252 0.5910 0.5910 0.3743 0.2705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14610.72313256
-Hartree energ DENC = -20967.55439813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30551895
PAW double counting = 18984.66884507 -18840.19412037
entropy T*S EENTRO = 0.04980077
eigenvalues EBANDS = -2133.46759418
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22710972 eV
energy without entropy = -383.27691050 energy(sigma->0) = -383.24370998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5539964E-02 (-0.4641626E-04)
number of electron 184.0000127 magnetization
augmentation part 6.1345751 magnetization
Broyden mixing:
rms(total) = 0.24396E-02 rms(broyden)= 0.24372E-02
rms(prec ) = 0.27716E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5278
7.3413 3.5434 2.3429 2.3429 1.3373 1.3373 1.0997 1.0997 0.9325 0.9325
0.8566 0.8566 0.9005 0.7495 0.5917 0.5917 0.3743 0.2705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14610.72313256
-Hartree energ DENC = -20968.22038183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29720431
PAW double counting = 18991.10257405 -18846.62755900
entropy T*S EENTRO = 0.04967229
eigenvalues EBANDS = -2132.79899766
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23264969 eV
energy without entropy = -383.28232197 energy(sigma->0) = -383.24920712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9822825E-03 (-0.4692338E-05)
number of electron 184.0000127 magnetization
augmentation part 6.1345477 magnetization
Broyden mixing:
rms(total) = 0.16147E-02 rms(broyden)= 0.16124E-02
rms(prec ) = 0.17992E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5628
7.6712 3.9611 2.4607 2.4607 1.3826 1.3826 1.1256 1.1256 1.0908 1.0908
0.9459 0.8232 0.8232 0.7606 0.7606 0.5915 0.5915 0.3743 0.2705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14610.72313256
-Hartree energ DENC = -20968.36104128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29523611
PAW double counting = 18991.02715895 -18846.55195531
entropy T*S EENTRO = 0.04974128
eigenvalues EBANDS = -2132.65760988
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23363197 eV
energy without entropy = -383.28337325 energy(sigma->0) = -383.25021240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.8334745E-03 (-0.4580473E-05)
number of electron 184.0000127 magnetization
augmentation part 6.1345464 magnetization
Broyden mixing:
rms(total) = 0.94737E-03 rms(broyden)= 0.94346E-03
rms(prec ) = 0.11090E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5679
7.7429 4.2553 2.4564 2.4564 1.4490 1.4490 1.2302 1.2302 1.1177 1.0260
1.0260 0.8304 0.8304 0.5916 0.5916 0.8399 0.8399 0.7506 0.3743 0.2705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14610.72313256
-Hartree energ DENC = -20968.39172269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29224744
PAW double counting = 18990.40111163 -18845.92586438
entropy T*S EENTRO = 0.04981539
eigenvalues EBANDS = -2132.62489100
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23446544 eV
energy without entropy = -383.28428084 energy(sigma->0) = -383.25107057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4611137E-03 (-0.1270195E-05)
number of electron 184.0000127 magnetization
augmentation part 6.1344697 magnetization
Broyden mixing:
rms(total) = 0.53728E-03 rms(broyden)= 0.53517E-03
rms(prec ) = 0.65342E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6207
8.1562 4.6225 2.5745 2.5745 1.8009 1.8009 1.1204 1.1204 1.1868 1.1053
1.1053 0.8292 0.8292 0.8673 0.8673 0.8803 0.7664 0.5915 0.5915 0.3743
0.2705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14610.72313256
-Hartree energ DENC = -20968.43484665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29262046
PAW double counting = 18990.07651182 -18845.60157796
entropy T*S EENTRO = 0.04980602
eigenvalues EBANDS = -2132.58227841
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23492656 eV
energy without entropy = -383.28473257 energy(sigma->0) = -383.25152856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4577353E-03 (-0.1836176E-05)
number of electron 184.0000127 magnetization
augmentation part 6.1344336 magnetization
Broyden mixing:
rms(total) = 0.65886E-03 rms(broyden)= 0.65823E-03
rms(prec ) = 0.72403E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6394
8.1968 5.2140 2.7444 2.4559 1.7523 1.7523 1.2309 1.2309 1.3373 1.1739
1.1739 0.9244 0.9244 0.8290 0.8290 0.5915 0.5915 0.8518 0.8518 0.7662
0.3743 0.2705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14610.72313256
-Hartree energ DENC = -20968.48123363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29246222
PAW double counting = 18989.07911679 -18844.60420158
entropy T*S EENTRO = 0.04980065
eigenvalues EBANDS = -2132.53616691
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23538429 eV
energy without entropy = -383.28518494 energy(sigma->0) = -383.25198451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1223330E-03 (-0.3710516E-06)
number of electron 184.0000127 magnetization
augmentation part 6.1344433 magnetization
Broyden mixing:
rms(total) = 0.31014E-03 rms(broyden)= 0.30901E-03
rms(prec ) = 0.35985E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6449
8.4119 5.4131 2.8159 2.5864 1.8008 1.8008 1.2195 1.2195 1.2884 1.2884
1.2228 0.5916 0.5916 0.8265 0.8265 0.9668 0.9668 0.9107 0.9107 0.7643
0.7643 0.2705 0.3743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14610.72313256
-Hartree energ DENC = -20968.49545650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29237702
PAW double counting = 18989.34317925 -18844.86824113
entropy T*S EENTRO = 0.04977792
eigenvalues EBANDS = -2132.52198135
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23550663 eV
energy without entropy = -383.28528455 energy(sigma->0) = -383.25209927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.8450849E-04 (-0.4403961E-06)
number of electron 184.0000127 magnetization
augmentation part 6.1344840 magnetization
Broyden mixing:
rms(total) = 0.27520E-03 rms(broyden)= 0.27477E-03
rms(prec ) = 0.30129E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6345
8.4952 5.6264 3.0426 2.5654 1.7753 1.7753 1.2616 1.2616 1.2585 1.2585
1.0813 1.0813 0.9393 0.9393 0.8214 0.8214 0.5915 0.5915 0.9967 0.8224
0.8224 0.7554 0.2705 0.3743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14610.72313256
-Hartree energ DENC = -20968.51075217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29220334
PAW double counting = 18989.12475394 -18844.64976370
entropy T*S EENTRO = 0.04978417
eigenvalues EBANDS = -2132.50665488
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23559113 eV
energy without entropy = -383.28537530 energy(sigma->0) = -383.25218586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2955805E-04 (-0.1077844E-06)
number of electron 184.0000127 magnetization
augmentation part 6.1344912 magnetization
Broyden mixing:
rms(total) = 0.18926E-03 rms(broyden)= 0.18902E-03
rms(prec ) = 0.21547E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6591
8.5451 5.7822 3.1555 2.5233 1.5436 1.5436 1.7883 1.6951 1.6951 1.1084
1.1084 1.2360 0.2705 0.3743 0.5916 0.5916 0.8278 0.8278 1.0380 1.0380
0.9078 0.9078 0.8038 0.8038 0.7691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14610.72313256
-Hartree energ DENC = -20968.51249944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29211886
PAW double counting = 18988.97294373 -18844.49796080
entropy T*S EENTRO = 0.04979171
eigenvalues EBANDS = -2132.50485291
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23562069 eV
energy without entropy = -383.28541240 energy(sigma->0) = -383.25221793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4133770E-04 (-0.3531356E-06)
number of electron 184.0000127 magnetization
augmentation part 6.1344571 magnetization
Broyden mixing:
rms(total) = 0.31927E-03 rms(broyden)= 0.31900E-03
rms(prec ) = 0.33839E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6836
8.6336 6.2247 3.7785 2.6390 2.0377 1.8546 1.8546 1.2929 1.2929 1.3089
1.1369 1.1369 1.0198 1.0198 0.2705 0.3743 0.5916 0.5916 0.8260 0.8260
0.9122 0.9122 0.8805 0.8805 0.7382 0.7382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14610.72313256
-Hartree energ DENC = -20968.52112652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29220658
PAW double counting = 18988.94954944 -18844.47459589
entropy T*S EENTRO = 0.04979743
eigenvalues EBANDS = -2132.49633123
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23566203 eV
energy without entropy = -383.28545946 energy(sigma->0) = -383.25226117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2105084E-04 (-0.1054527E-06)
number of electron 184.0000127 magnetization
augmentation part 6.1344546 magnetization
Broyden mixing:
rms(total) = 0.17711E-03 rms(broyden)= 0.17677E-03
rms(prec ) = 0.18754E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6723
8.7093 6.3790 3.8658 2.4536 2.4536 1.8092 1.8092 1.1851 1.1851 1.2826
1.0164 1.0164 1.1723 1.1723 0.9927 0.9927 0.9354 0.9354 0.8291 0.8291
0.5916 0.5916 0.2705 0.3743 0.7728 0.7728 0.7556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14610.72313256
-Hartree energ DENC = -20968.53102695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29226811
PAW double counting = 18989.00099061 -18844.52600470
entropy T*S EENTRO = 0.04978405
eigenvalues EBANDS = -2132.48653235
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23568308 eV
energy without entropy = -383.28546713 energy(sigma->0) = -383.25227776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5460362E-05 (-0.8490493E-07)
number of electron 184.0000127 magnetization
augmentation part 6.1344546 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14610.72313256
-Hartree energ DENC = -20968.53265859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29226879
PAW double counting = 18989.05057247 -18844.57558501
entropy T*S EENTRO = 0.04978498
eigenvalues EBANDS = -2132.48490934
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23568854 eV
energy without entropy = -383.28547352 energy(sigma->0) = -383.25228353
--------------------------------------------------------------------------------------------------------
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 -57.5347 2 -57.3798 3 -57.9410 4 -57.6434 5 -57.5359
6 -58.0547 7 -93.0099 8 -93.4690 9 -92.9578 10 -92.7341
11 -92.7935 12 -93.1354 13 -93.6149 14 -93.1808 15 -92.8270
16 -92.8872 17 -79.3233 18 -79.6335 19 -80.3994 20 -80.2040
21 -79.5615 22 -79.8651 23 -80.5163 24 -80.3072 25 -71.9659
26 -72.2909 27 -72.0915 28 -72.0098 29 -72.2512 30 -72.3407
31 -41.6708 32 -41.5714 33 -43.3951 34 -41.1852 35 -41.1392
36 -41.2432 37 -41.7393 38 -41.7726 39 -41.7044 40 -44.7019
41 -44.6509 42 -39.6336 43 -39.7352 44 -39.6564 45 -39.8029
46 -39.6931 47 -39.8326 48 -42.9862 49 -42.9770 50 -42.3914
51 -42.7416 52 -41.8400 53 -41.7526 54 -43.5505 55 -41.4444
56 -41.3649 57 -41.4377 58 -41.8361 59 -41.8588 60 -41.7991
61 -44.8430 62 -44.7939 63 -39.8980 64 -39.8646 65 -39.8510
66 -39.7651 67 -39.8634 68 -39.8501 69 -42.9913 70 -43.0404
71 -43.0678 72 -43.0342
E-fermi : -5.2464 XC(G=0): -1.0292 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0842 2.00000
2 -24.9698 2.00000
3 -24.5486 2.00000
4 -24.4113 2.00000
5 -24.1985 2.00000
6 -24.0039 2.00000
7 -23.6823 2.00000
8 -23.4786 2.00000
9 -20.5587 2.00000
10 -20.5282 2.00000
11 -20.3790 2.00000
12 -20.2808 2.00000
13 -19.6268 2.00000
14 -19.4892 2.00000
15 -17.3617 2.00000
16 -17.1977 2.00000
17 -16.8838 2.00000
18 -16.6689 2.00000
19 -16.4396 2.00000
20 -16.2432 2.00000
21 -13.7494 2.00000
22 -13.5600 2.00000
23 -13.4191 2.00000
24 -13.1810 2.00000
25 -12.8089 2.00000
26 -12.7951 2.00000
27 -12.5759 2.00000
28 -12.4790 2.00000
29 -12.2918 2.00000
30 -12.0577 2.00000
31 -11.7381 2.00000
32 -11.5343 2.00000
33 -11.4624 2.00000
34 -11.4167 2.00000
35 -11.3702 2.00000
36 -10.8830 2.00000
37 -10.5925 2.00000
38 -10.5079 2.00000
39 -10.3146 2.00000
40 -10.1522 2.00000
41 -10.0517 2.00000
42 -9.9009 2.00000
43 -9.8848 2.00000
44 -9.7579 2.00000
45 -9.7245 2.00000
46 -9.6452 2.00000
47 -9.5421 2.00000
48 -9.5301 2.00000
49 -9.4609 2.00000
50 -9.3727 2.00000
51 -9.2587 2.00000
52 -9.2260 2.00000
53 -9.0971 2.00000
54 -9.0634 2.00000
55 -9.0383 2.00000
56 -8.8868 2.00000
57 -8.8519 2.00000
58 -8.6883 2.00000
59 -8.6387 2.00000
60 -8.6177 2.00000
61 -8.4961 2.00000
62 -8.4019 2.00000
63 -8.2224 2.00000
64 -8.1708 2.00000
65 -8.1547 2.00000
66 -8.0341 2.00000
67 -7.9151 2.00000
68 -7.8780 2.00000
69 -7.8620 2.00000
70 -7.7521 2.00000
71 -7.5483 2.00000
72 -7.4816 2.00000
73 -7.4567 2.00000
74 -7.3260 2.00000
75 -7.2284 2.00000
76 -7.1227 2.00000
77 -7.0891 2.00000
78 -6.9777 2.00000
79 -6.8929 2.00000
80 -6.8158 2.00000
81 -6.8018 2.00000
82 -6.6739 2.00000
83 -6.6677 2.00000
84 -6.5016 2.00000
85 -6.1391 2.00000
86 -6.0572 2.00000
87 -5.8875 2.00006
88 -5.8254 2.00033
89 -5.4698 2.06680
90 -5.4296 2.02813
91 -5.4142 1.99866
92 -5.3826 1.90603
93 -0.8366 -0.00000
94 -0.7437 -0.00000
95 -0.4099 -0.00000
96 -0.3197 -0.00000
97 -0.2098 -0.00000
98 -0.1106 -0.00000
99 -0.0356 -0.00000
100 -0.0193 -0.00000
101 0.1603 0.00000
102 0.2385 0.00000
103 0.2481 0.00000
104 0.3375 0.00000
105 0.3883 0.00000
106 0.3983 0.00000
107 0.5011 0.00000
108 0.5246 0.00000
109 0.5443 0.00000
110 0.6155 0.00000
111 0.6262 0.00000
112 0.6659 0.00000
113 0.6900 0.00000
114 0.7086 0.00000
115 0.7615 0.00000
116 0.7849 0.00000
117 0.8044 0.00000
118 0.8245 0.00000
119 0.8418 0.00000
120 0.8694 0.00000
121 0.9044 0.00000
122 0.9195 0.00000
123 0.9592 0.00000
124 1.0478 0.00000
125 1.0731 0.00000
126 1.0776 0.00000
127 1.1050 0.00000
128 1.1141 0.00000
129 1.1488 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
10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.533 17.994 0.002 0.004 -0.001 -0.005 -0.014 0.004
0.001 0.002 -4.314 0.001 -0.003 8.441 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.436 -0.002
-0.001 -0.001 -0.003 0.001 -4.307 0.005 -0.002 8.429
-0.004 -0.005 8.441 -0.003 0.005 -18.652 0.005 -0.010
-0.010 -0.014 -0.003 8.436 -0.002 0.005 -18.643 0.003
0.003 0.004 0.005 -0.002 8.429 -0.010 0.003 -18.629
total augmentation occupancy for first ion, spin component: 1
7.271 -3.083 0.096 0.198 -0.035 0.014 0.031 -0.006
-3.083 1.335 -0.073 -0.157 0.034 -0.008 -0.017 0.004
0.096 -0.073 1.592 -0.000 -0.006 0.138 -0.003 0.006
0.198 -0.157 -0.000 1.587 0.002 -0.003 0.131 -0.002
-0.035 0.034 -0.006 0.002 1.606 0.006 -0.002 0.125
0.014 -0.008 0.138 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.125 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 4872.22379 4176.64217 5561.84442 635.00002 -468.34717 1272.50299
Hartree 6853.89735 6299.20215 7815.43989 556.61430 -401.86838 1245.45920
E(xc) -723.86270 -724.20199 -724.06062 0.20432 -0.31981 -0.11622
Local -13714.03077-12466.16995-15348.42113 -1188.07416 850.50202 -2522.02241
n-local -64.93878 -61.43943 -63.03749 -0.95897 0.64563 -2.58849
augment 10.77583 10.16647 9.95237 -0.28039 1.35352 0.04734
Kinetic 2745.50587 2742.45350 2723.54097 -1.60414 18.66388 7.55949
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.6666587 -10.5843416 -11.9788433 0.9009751 0.6296976 0.8419029
in kB -1.3648163 -1.8842213 -2.1324701 0.1603913 0.1120986 0.1498753
external PRESSURE = -1.7938359 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
-----------------------------------------------------------------------------------------------
0.998E+02 -.320E+02 -.106E+03 -.987E+02 0.307E+02 0.103E+03 -.110E+01 0.129E+01 0.329E+01 -.701E-04 -.983E-05 -.268E-04
0.589E+02 0.183E+03 0.269E+02 -.586E+02 -.180E+03 -.266E+02 -.348E+00 -.311E+01 -.295E+00 -.463E-04 -.726E-04 -.123E-03
0.155E+03 0.113E+03 0.253E+02 -.153E+03 -.110E+03 -.250E+02 -.172E+01 -.255E+01 -.254E+00 -.752E-05 0.219E-04 -.118E-04
-.142E+03 -.315E+02 -.101E+03 0.139E+03 0.319E+02 0.981E+02 0.240E+01 -.387E+00 0.264E+01 -.757E-04 -.122E-03 -.496E-04
0.745E+02 -.661E+02 -.112E+03 -.715E+02 0.667E+02 0.112E+03 -.347E+01 -.856E+00 0.704E-01 0.129E-03 -.135E-03 -.323E-04
0.525E+02 -.151E+03 -.625E+02 -.503E+02 0.149E+03 0.613E+02 -.212E+01 0.165E+01 0.118E+01 0.400E-04 -.184E-03 0.672E-04
0.854E+02 0.548E+02 -.139E+01 -.877E+02 -.566E+02 -.861E-01 0.231E+01 0.178E+01 0.145E+01 -.680E-04 0.243E-04 -.944E-04
0.117E+03 0.239E+02 -.197E+02 -.117E+03 -.267E+02 0.215E+02 0.145E+00 0.275E+01 -.174E+01 -.708E-05 -.587E-04 -.907E-05
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-.571E+02 0.103E+03 0.775E+02 0.585E+02 -.103E+03 -.779E+02 -.101E+01 0.425E-01 0.703E+00 0.932E-03 0.286E-03 -.288E-03
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0.495E+02 0.102E+03 0.881E+02 -.515E+02 -.102E+03 -.899E+02 0.176E+01 0.440E+00 0.152E+01 0.385E-03 -.108E-03 0.938E-04
0.735E+02 0.112E+03 -.102E+03 -.749E+02 -.113E+03 0.104E+03 0.164E+01 0.192E+00 -.166E+01 0.393E-03 -.612E-05 -.219E-03
-.814E+02 -.585E+02 0.264E+03 0.117E+03 0.539E+02 -.275E+03 -.355E+02 0.454E+01 0.108E+02 -.179E-04 -.552E-04 -.123E-03
0.821E+02 -.587E+02 -.105E+03 -.891E+02 0.562E+02 0.123E+03 0.681E+01 0.253E+01 -.175E+02 -.399E-03 0.181E-03 -.419E-03
0.664E+02 -.114E+03 0.243E+03 -.324E+02 0.106E+03 -.242E+03 -.340E+02 0.826E+01 -.149E+01 0.412E-04 -.157E-03 -.453E-04
0.237E+03 -.228E+03 -.545E+02 -.221E+03 0.261E+03 0.465E+02 -.159E+02 -.331E+02 0.794E+01 0.214E-04 -.179E-03 0.105E-03
-.153E+02 0.150E+02 0.287E+03 -.424E+01 -.422E+02 -.303E+03 0.196E+02 0.273E+02 0.162E+02 0.827E-04 -.252E-03 -.164E-04
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-.217E+01 0.574E+02 -.162E+02 0.180E+01 -.586E+02 0.176E+02 0.236E+00 0.116E+01 -.141E+01 0.535E-03 0.566E-04 -.570E-03
0.979E+02 0.423E+02 -.205E+03 -.968E+02 -.578E+02 0.209E+03 -.957E+00 0.155E+02 -.361E+01 0.201E-04 0.365E-03 0.155E-03
0.518E+01 -.139E+03 0.943E+02 -.225E+02 0.143E+03 -.107E+03 0.188E+02 -.444E+01 0.124E+02 0.255E-03 0.444E-03 -.416E-03
-.435E+02 0.129E+03 0.157E+01 0.427E+02 -.130E+03 -.123E+01 0.854E+00 0.720E+00 -.225E+00 0.215E-03 -.171E-03 0.132E-03
-.717E+02 0.810E+02 -.210E+03 0.589E+02 -.861E+02 0.214E+03 0.124E+02 0.517E+01 -.450E+01 -.535E-04 -.852E-04 -.278E-03
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0.444E+02 0.277E+02 -.720E+02 -.460E+02 -.304E+02 0.762E+02 0.162E+01 0.270E+01 -.421E+01 -.325E-04 0.742E-05 0.122E-04
0.928E+01 -.741E+02 -.424E+02 -.813E+01 0.789E+02 0.442E+02 -.116E+01 -.485E+01 -.176E+01 -.198E-04 -.323E-05 0.872E-05
0.452E+02 -.489E+02 0.774E+02 -.513E+02 0.525E+02 -.813E+02 0.606E+01 -.361E+01 0.393E+01 -.168E-06 -.612E-05 -.269E-04
0.270E+02 0.636E+02 -.494E+02 -.278E+02 -.660E+02 0.543E+02 0.730E+00 0.234E+01 -.481E+01 -.194E-04 -.403E-04 -.566E-05
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0.499E+02 0.582E+02 0.412E+02 -.538E+02 -.599E+02 -.445E+02 0.387E+01 0.168E+01 0.328E+01 -.137E-04 -.277E-04 -.390E-04
0.721E+02 0.140E+02 0.469E+02 -.760E+02 -.134E+02 -.506E+02 0.387E+01 -.596E+00 0.366E+01 -.619E-05 0.186E-05 -.102E-04
0.571E+02 0.403E+02 -.476E+02 -.593E+02 -.421E+02 0.520E+02 0.228E+01 0.175E+01 -.450E+01 -.156E-04 0.768E-05 0.188E-04
0.351E+01 0.679E+02 0.277E+02 -.299E+00 -.719E+02 -.294E+02 -.323E+01 0.396E+01 0.174E+01 -.206E-05 0.300E-05 -.134E-04
0.651E+02 -.600E+02 0.928E+02 -.697E+02 0.639E+02 -.983E+02 0.460E+01 -.395E+01 0.559E+01 0.552E-05 -.187E-04 -.244E-04
0.114E+03 0.501E+00 -.447E+02 -.121E+03 -.238E+01 0.481E+02 0.736E+01 0.187E+01 -.332E+01 -.495E-04 -.237E-04 0.479E-04
-.941E+01 -.348E+02 0.497E+02 0.104E+02 0.357E+02 -.526E+02 -.109E+01 -.894E+00 0.289E+01 0.822E-04 0.626E-04 -.643E-04
0.933E+01 -.630E+02 -.283E+02 -.937E+01 0.655E+02 0.302E+02 0.455E-01 -.246E+01 -.190E+01 0.353E-04 0.108E-03 -.231E-04
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-.693E+01 0.258E+02 0.562E+02 0.705E+01 -.269E+02 -.594E+02 -.282E+00 0.854E+00 0.301E+01 0.111E-03 0.187E-04 -.438E-04
0.267E+02 0.602E+02 -.201E+01 -.286E+02 -.623E+02 0.809E+00 0.193E+01 0.204E+01 0.127E+01 -.629E-05 -.150E-03 -.859E-04
-.163E+02 0.436E+02 -.320E+02 0.188E+02 -.451E+02 0.333E+02 -.249E+01 0.144E+01 -.119E+01 0.168E-03 -.110E-03 -.199E-05
0.864E+02 -.196E+02 -.259E+02 -.933E+02 0.219E+02 0.247E+02 0.676E+01 -.230E+01 0.120E+01 -.347E-03 0.147E-03 -.203E-04
-.183E+02 -.440E+02 -.784E+02 0.216E+02 0.483E+02 0.830E+02 -.336E+01 -.428E+01 -.465E+01 0.180E-03 0.251E-03 0.261E-03
-.506E+02 -.292E+02 0.544E+02 0.551E+02 0.302E+02 -.570E+02 -.556E+01 -.113E+01 0.297E+01 -.123E-03 -.129E-04 0.463E-04
0.173E+01 -.565E+02 -.604E+02 -.128E+01 0.597E+02 0.668E+02 -.486E+00 -.303E+01 -.637E+01 0.661E-04 -.362E-04 -.211E-03
-.206E+02 -.107E+02 -.859E+02 0.200E+02 0.108E+02 0.911E+02 0.824E+00 -.746E-02 -.521E+01 -.159E-04 -.205E-04 0.292E-05
-.954E+02 0.157E+02 -.707E+01 0.101E+03 -.174E+02 0.628E+01 -.498E+01 0.178E+01 0.848E+00 -.353E-04 -.336E-04 -.147E-04
-.393E+02 -.594E+02 0.786E+02 0.424E+02 0.657E+02 -.818E+02 -.327E+01 -.644E+01 0.326E+01 0.104E-04 -.294E-04 -.271E-04
0.136E+02 -.729E+01 -.835E+02 -.137E+02 0.660E+01 0.888E+02 0.257E+00 0.771E+00 -.535E+01 0.265E-04 -.264E-04 0.304E-04
0.379E+02 0.301E+02 0.229E+01 -.407E+02 -.342E+02 -.431E+01 0.230E+01 0.425E+01 0.220E+01 0.319E-04 -.481E-04 -.242E-04
0.443E+02 -.624E+02 -.707E+01 -.469E+02 0.666E+02 0.581E+01 0.261E+01 -.442E+01 0.135E+01 0.769E-05 -.720E-05 -.938E-05
0.111E+02 -.821E+02 0.142E+02 -.112E+02 0.870E+02 -.163E+02 0.192E+00 -.491E+01 0.215E+01 0.366E-05 -.737E-04 0.315E-04
0.396E+01 -.360E+02 -.734E+02 -.373E+01 0.365E+02 0.787E+02 -.215E+00 -.565E+00 -.532E+01 0.326E-05 -.328E-04 0.113E-04
0.619E+02 -.154E+02 -.128E+00 -.667E+02 0.130E+02 -.979E+00 0.476E+01 0.230E+01 0.110E+01 0.413E-04 -.203E-04 0.188E-04
-.358E+02 -.884E+02 0.876E+02 0.379E+02 0.947E+02 -.928E+02 -.205E+01 -.624E+01 0.510E+01 0.240E-05 -.313E-04 -.461E-04
-.373E+02 -.901E+02 -.722E+02 0.377E+02 0.963E+02 0.782E+02 -.304E+00 -.604E+01 -.586E+01 -.236E-04 -.811E-05 0.522E-04
-.469E+02 0.149E+02 0.517E+02 0.476E+02 -.151E+02 -.546E+02 -.697E+00 0.136E+00 0.295E+01 -.268E-04 -.429E-04 0.304E-04
-.721E+02 0.260E+02 -.191E+02 0.746E+02 -.269E+02 0.208E+02 -.245E+01 0.815E+00 -.171E+01 -.720E-04 -.337E-04 -.159E-04
0.365E+02 0.447E+02 0.223E+00 -.392E+02 -.461E+02 0.770E+00 0.264E+01 0.132E+01 -.971E+00 0.103E-03 0.141E-04 -.105E-04
0.596E+01 0.164E+01 0.528E+02 -.649E+01 0.831E-01 -.552E+02 0.547E+00 -.177E+01 0.245E+01 0.626E-04 -.439E-04 0.557E-04
0.353E+02 -.217E+01 -.292E+02 -.377E+02 0.423E+01 0.295E+02 0.234E+01 -.203E+01 -.290E+00 0.125E-03 -.420E-04 -.224E-04
0.171E+02 0.579E+02 -.255E+02 -.182E+02 -.607E+02 0.259E+02 0.105E+01 0.285E+01 -.422E+00 0.940E-04 0.607E-04 -.644E-04
-.276E+02 -.574E+02 -.567E+02 0.288E+02 0.643E+02 0.585E+02 -.116E+01 -.689E+01 -.179E+01 -.114E-04 -.878E-04 -.656E-04
-.761E+02 0.580E+02 -.464E+02 0.819E+02 -.623E+02 0.481E+02 -.570E+01 0.425E+01 -.165E+01 -.668E-04 0.451E-04 -.871E-04
-.711E+02 0.114E+02 0.646E+02 0.764E+02 -.976E+01 -.694E+02 -.522E+01 -.159E+01 0.475E+01 -.152E-03 0.306E-05 0.168E-03
-.353E+02 0.834E+02 -.325E+02 0.372E+02 -.887E+02 0.366E+02 -.192E+01 0.535E+01 -.425E+01 -.623E-04 0.219E-03 -.979E-04
-----------------------------------------------------------------------------------------------
0.305E+02 -.529E+02 -.349E+02 -.476E-12 0.412E-12 -.590E-12 -.305E+02 0.529E+02 0.349E+02 0.221E-02 -.194E-02 -.295E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.41074 10.54558 4.84774 0.011343 -0.031865 -0.001199
7.96535 7.93539 4.12650 -0.004900 -0.029896 0.008525
4.06343 9.11458 3.37263 -0.005999 -0.007923 -0.005881
19.47687 12.79902 7.33198 0.179954 0.050745 0.046010
16.68502 11.65764 7.54712 -0.470676 -0.273335 -0.343028
17.90376 15.51984 7.33345 0.025143 -0.034933 -0.022050
8.02323 9.79865 4.22738 0.058140 -0.003220 -0.020413
5.01129 10.70764 3.63544 -0.004634 -0.016486 0.060151
10.76050 10.79192 5.37108 -0.116200 -0.004355 -0.133785
13.35451 9.46173 5.27585 0.339258 0.340055 0.280780
11.19149 8.43774 7.24527 -0.042861 -0.069232 -0.147378
18.30310 11.52748 6.67734 -0.031095 0.010055 -0.245207
19.34133 14.52156 6.65487 0.031704 0.025989 0.005906
19.12920 8.44436 6.57083 0.116582 -0.018955 -0.153149
17.18310 6.41331 5.51337 -0.197176 0.096275 -0.264281
17.00960 7.33291 8.42060 0.312421 -0.106942 0.306092
8.39799 10.43295 2.74675 0.042782 -0.001271 0.015653
9.21514 10.21997 5.29274 -0.137038 -0.002068 0.009549
5.73679 11.23828 2.22402 -0.043646 0.053326 -0.105688
3.94883 11.91743 4.05884 -0.100578 0.068088 0.027089
18.07289 11.68633 5.03566 0.129893 0.104614 0.170787
18.84346 10.00617 6.98282 0.107429 -0.010988 0.054629
19.19985 14.29269 5.00029 0.034516 0.010837 0.043279
20.76487 15.35587 6.88593 -0.005599 -0.040161 -0.147044
11.77623 9.51286 5.98678 -0.134427 -0.119939 -0.003696
10.31758 9.19590 8.52487 0.121907 0.026214 0.030465
13.80035 11.15351 5.20762 1.425476 -0.143236 -0.264369
17.76564 7.40095 6.83410 0.026339 0.109380 0.116757
18.09163 7.71068 9.71983 -0.366400 0.071136 -0.215073
18.20943 5.15505 4.92961 0.031995 -0.142357 0.178470
6.06286 9.97320 5.72456 -0.006591 0.014846 0.019732
6.65245 11.56192 5.20654 -0.018082 -0.004172 0.000435
7.64747 10.86554 2.29080 -0.033086 -0.002623 -0.003365
7.80811 7.46797 5.10881 -0.018693 0.001586 0.045095
8.91512 7.54934 3.72661 0.005748 0.014415 -0.020441
7.16150 7.60008 3.45383 -0.003975 -0.010007 -0.013540
3.26827 9.24755 2.62235 0.005674 -0.021906 0.004533
3.59397 8.76723 4.30752 0.011901 0.005254 -0.024679
4.72934 8.31274 3.01935 -0.014876 -0.000928 -0.001656
5.17392 11.69752 1.57782 0.055253 -0.045650 0.065910
3.09498 11.66910 4.44527 0.039408 -0.008480 -0.017300
11.25153 11.18768 4.02838 -0.075151 0.000567 -0.069943
10.73676 11.96326 6.28964 0.007097 0.030607 0.058369
14.16637 8.51544 6.12780 -0.029664 0.126957 -0.132199
13.47363 9.04135 3.85946 -0.157846 -0.222605 -0.178422
10.25252 7.45170 6.63460 -0.006039 -0.019715 0.069856
12.38816 7.75813 7.81775 -0.021661 0.018555 0.022433
9.37477 9.53103 8.35017 -0.096301 0.013384 -0.019859
10.79711 9.81600 9.17532 -0.004528 -0.028567 -0.010359
14.72412 11.32685 4.73088 -1.021807 -0.078229 0.329891
13.88303 11.57623 6.13380 -0.027775 0.116624 0.094698
19.30128 12.80828 8.42097 0.171219 0.066813 0.031705
20.50081 12.44092 7.15172 0.179192 0.089799 0.055419
18.48847 12.49344 4.65491 -0.139998 -0.126708 0.122580
16.64905 11.50742 8.63500 0.193453 0.081026 -0.057736
16.20103 10.77974 7.08102 -0.553090 0.171888 0.177395
16.14307 12.57715 7.26560 -0.041683 -0.195669 0.092000
17.87753 16.52763 6.88938 0.018440 -0.009654 0.012757
17.96346 15.63241 8.42802 0.019219 0.002900 -0.023298
16.93961 15.03965 7.10702 0.023672 -0.023376 -0.007815
19.44050 15.03579 4.42551 0.000832 0.024389 -0.026860
20.77133 16.04336 7.56378 0.021675 0.156925 0.120081
19.46845 8.34897 5.11084 -0.015439 -0.024132 0.104089
20.30706 8.04358 7.39104 0.000173 -0.066667 -0.003437
15.92435 5.78414 6.00572 0.010232 -0.012574 0.021769
16.93117 7.27780 4.31872 0.019223 -0.048906 0.073496
15.89902 8.31502 8.55150 -0.044634 0.036677 -0.053310
16.51119 5.93536 8.61033 0.000123 0.074127 -0.034383
18.26539 8.68202 9.96206 0.029572 -0.001812 0.027538
18.88970 7.12754 9.93824 0.150980 -0.086857 0.020838
18.95216 5.38286 4.27565 0.065659 0.014732 -0.066366
18.49655 4.39509 5.54754 -0.031475 0.067614 -0.087554
-----------------------------------------------------------------------------------
total drift: 0.010509 -0.004721 0.010613
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2356885411 eV
energy without entropy= -383.2854735207 energy(sigma->0) = -383.25228353
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.179
2 0.672 1.506 0.017 2.195
3 0.672 1.504 0.017 2.192
4 0.673 1.507 0.013 2.194
5 0.673 1.512 0.017 2.202
6 0.671 1.502 0.017 2.190
7 0.667 0.961 0.334 1.962
8 0.673 0.961 0.320 1.954
9 0.679 0.965 0.269 1.913
10 0.683 0.985 0.234 1.901
11 0.679 0.982 0.235 1.895
12 0.668 0.976 0.345 1.989
13 0.672 0.959 0.318 1.949
14 0.673 0.965 0.276 1.913
15 0.679 0.983 0.238 1.900
16 0.679 0.975 0.233 1.888
17 1.243 2.951 0.010 4.204
18 1.236 2.972 0.005 4.213
19 1.242 2.952 0.010 4.204
20 1.244 2.946 0.010 4.201
21 1.244 2.942 0.010 4.196
22 1.234 2.983 0.004 4.221
23 1.242 2.952 0.010 4.204
24 1.245 2.946 0.011 4.202
25 0.974 2.201 0.006 3.181
26 0.964 2.233 0.014 3.212
27 0.980 2.185 0.015 3.180
28 0.975 2.197 0.006 3.178
29 0.960 2.240 0.014 3.214
30 0.965 2.231 0.014 3.211
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 0.163
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.152
43 0.153 0.001 0.000 0.153
44 0.150 0.001 0.000 0.151
45 0.153 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.153 0.003 0.000 0.156
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.147 0.006 0.000 0.153
55 0.161 0.002 0.000 0.163
56 0.160 0.002 0.000 0.163
57 0.161 0.002 0.000 0.163
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.156 0.006 0.000 0.162
63 0.151 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.151
67 0.152 0.001 0.000 0.153
68 0.151 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.162 0.004 0.000 0.167
71 0.161 0.004 0.000 0.166
72 0.160 0.004 0.000 0.165
--------------------------------------------------
tot 33.12 55.78 3.04 91.94
total amount of memory used by VASP MPI-rank0 563004. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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): 691.745
User time (sec): 619.739
System time (sec): 72.006
Elapsed time (sec): 693.580
Maximum memory used (kb): 1302052.
Average memory used (kb): N/A
Minor page faults: 462359
Major page faults: 0
Voluntary context switches: 12708