iterations/neb0_image07_iter62_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 10:59:30
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 0.222 0.526 0.337- 31 1.10 32 1.10 8 1.84 7 1.87
2 0.274 0.395 0.290- 34 1.10 35 1.10 36 1.10 7 1.86
3 0.144 0.455 0.239- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.654 0.644 0.475- 53 1.10 52 1.11 13 1.89 12 1.92
5 0.564 0.581 0.523- 55 1.06 57 1.07 56 1.11 12 1.84
6 0.590 0.775 0.474- 59 1.10 60 1.10 58 1.11 13 1.91
7 0.274 0.488 0.295- 18 1.65 17 1.65 2 1.86 1 1.87
8 0.175 0.535 0.257- 20 1.66 19 1.67 1 1.84 3 1.87
9 0.362 0.535 0.370- 42 1.49 43 1.50 18 1.62 25 1.74
10 0.443 0.468 0.342- 44 1.46 45 1.52 27 1.71 25 1.72
11 0.380 0.418 0.495- 46 1.48 47 1.49 26 1.72 25 1.76
12 0.611 0.578 0.443- 22 1.64 21 1.66 5 1.84 4 1.92
13 0.641 0.730 0.429- 24 1.67 23 1.68 4 1.89 6 1.91
14 0.632 0.423 0.424- 64 1.49 63 1.50 22 1.63 28 1.75
15 0.564 0.323 0.353- 65 1.50 66 1.50 30 1.72 28 1.78
16 0.559 0.367 0.547- 67 1.48 68 1.50 28 1.75 29 1.76
17 0.288 0.518 0.196- 33 0.98 7 1.65
18 0.310 0.514 0.371- 9 1.62 7 1.65
19 0.200 0.562 0.164- 40 0.98 8 1.67
20 0.140 0.595 0.286- 41 0.97 8 1.66
21 0.589 0.589 0.342- 54 0.98 12 1.66
22 0.631 0.502 0.452- 14 1.63 12 1.64
23 0.633 0.718 0.319- 61 0.97 13 1.68
24 0.684 0.781 0.439- 62 0.96 13 1.67
25 0.394 0.467 0.402- 10 1.72 9 1.74 11 1.76
26 0.353 0.458 0.581- 48 1.01 49 1.02 11 1.72
27 0.446 0.552 0.319- 51 0.93 50 1.03 10 1.71
28 0.584 0.374 0.442- 14 1.75 16 1.75 15 1.78
29 0.596 0.386 0.636- 69 1.01 70 1.01 16 1.76
30 0.598 0.260 0.314- 71 1.02 72 1.02 15 1.72
31 0.211 0.497 0.396- 1 1.10
32 0.231 0.576 0.361- 1 1.10
33 0.264 0.542 0.166- 17 0.98
34 0.269 0.372 0.356- 2 1.10
35 0.306 0.376 0.264- 2 1.10
36 0.248 0.378 0.245- 2 1.10
37 0.118 0.461 0.189- 3 1.10
38 0.129 0.438 0.302- 3 1.10
39 0.167 0.414 0.216- 3 1.10
40 0.181 0.584 0.120- 19 0.98
41 0.112 0.580 0.312- 20 0.97
42 0.376 0.556 0.279- 9 1.49
43 0.368 0.593 0.432- 9 1.50
44 0.481 0.449 0.399- 10 1.46
45 0.447 0.423 0.261- 10 1.52
46 0.348 0.365 0.465- 11 1.48
47 0.420 0.387 0.534- 11 1.49
48 0.321 0.475 0.573- 26 1.01
49 0.368 0.488 0.625- 26 1.02
50 0.477 0.573 0.318- 27 1.03
51 0.428 0.587 0.341- 27 0.93
52 0.648 0.647 0.548- 4 1.11
53 0.691 0.639 0.472- 4 1.10
54 0.602 0.624 0.304- 21 0.98
55 0.574 0.597 0.587- 5 1.06
56 0.550 0.529 0.528- 5 1.11
57 0.537 0.609 0.497- 5 1.07
58 0.588 0.826 0.444- 6 1.11
59 0.590 0.783 0.547- 6 1.10
60 0.557 0.752 0.458- 6 1.10
61 0.638 0.754 0.278- 23 0.97
62 0.685 0.809 0.491- 24 0.96
63 0.640 0.416 0.326- 14 1.50
64 0.670 0.398 0.478- 14 1.49
65 0.522 0.290 0.386- 15 1.50
66 0.555 0.366 0.273- 15 1.50
67 0.523 0.417 0.560- 16 1.48
68 0.542 0.298 0.559- 16 1.50
69 0.600 0.435 0.652- 29 1.01
70 0.623 0.358 0.650- 29 1.01
71 0.622 0.271 0.269- 30 1.02
72 0.607 0.221 0.353- 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)
0.221543490 0.525799460 0.336929490
0.274465290 0.394931680 0.290279060
0.144376250 0.454507620 0.239028050
0.654039640 0.644007610 0.475350760
0.564313850 0.580623310 0.522625480
0.589554840 0.775358310 0.473855430
0.274382370 0.488052180 0.294885550
0.175212080 0.534680930 0.256949850
0.362024380 0.535082650 0.370153820
0.443284530 0.468491990 0.342019410
0.379856570 0.417820260 0.494518670
0.610971090 0.577691530 0.442619490
0.640607590 0.729512290 0.428815380
0.631536370 0.422785570 0.424058520
0.563815500 0.322779110 0.353302630
0.559325490 0.367491320 0.547367490
0.288037640 0.518001070 0.195945970
0.309794800 0.513935360 0.371316680
0.199951220 0.561980110 0.163831130
0.139711730 0.594575160 0.286271740
0.589031460 0.589452480 0.342206700
0.631110540 0.501791890 0.452025060
0.632888920 0.717833380 0.319100660
0.684280810 0.780804900 0.439229390
0.394403010 0.466932050 0.401525830
0.352874360 0.457696020 0.580809940
0.445977770 0.552243960 0.319055750
0.583993850 0.374051050 0.441772600
0.595783000 0.386165020 0.635664460
0.597751100 0.259967350 0.314234330
0.210910500 0.497333940 0.396051380
0.230963580 0.576016760 0.360847880
0.263685340 0.541552210 0.166004790
0.269150570 0.371769160 0.355905470
0.306215570 0.375955080 0.263590320
0.247871600 0.377645050 0.245112960
0.117859110 0.460712190 0.189052570
0.128846230 0.437538520 0.301628750
0.166584250 0.414259620 0.216035700
0.180965220 0.583908410 0.119662770
0.111525510 0.580459160 0.312261320
0.375805890 0.556103400 0.279099900
0.368219220 0.593447950 0.432038200
0.480557290 0.448796530 0.399371970
0.446554810 0.423001690 0.260797160
0.348474170 0.365150190 0.465191690
0.420447390 0.387279970 0.534460840
0.321327550 0.474676000 0.572568780
0.368481070 0.487985160 0.625497250
0.477279960 0.573316290 0.317974080
0.428241870 0.587015280 0.340872300
0.647806810 0.647342680 0.548022150
0.690592400 0.638972110 0.472343980
0.601650700 0.623907530 0.303733620
0.573536240 0.597238590 0.587401840
0.549794050 0.529494880 0.527727040
0.537039050 0.609057810 0.496647160
0.587811580 0.825979330 0.444429240
0.590393970 0.782661650 0.546534130
0.557097430 0.752086600 0.458498620
0.638363150 0.753911810 0.277530500
0.684503860 0.809188630 0.490648000
0.640258230 0.416380110 0.326125340
0.669619210 0.397611560 0.477844770
0.521938560 0.290228810 0.385858280
0.555269370 0.365755610 0.272948780
0.522812230 0.416550110 0.560164390
0.541952670 0.297962070 0.559442890
0.600354330 0.434599260 0.651652760
0.622888190 0.358257210 0.649515790
0.622328940 0.270543710 0.269464630
0.606800620 0.220604550 0.353498640
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)
0.22154349 0.52579946 0.33692949
0.27446529 0.39493168 0.29027906
0.14437625 0.45450762 0.23902805
0.65403964 0.64400761 0.47535076
0.56431385 0.58062331 0.52262548
0.58955484 0.77535831 0.47385543
0.27438237 0.48805218 0.29488555
0.17521208 0.53468093 0.25694985
0.36202438 0.53508265 0.37015382
0.44328453 0.46849199 0.34201941
0.37985657 0.41782026 0.49451867
0.61097109 0.57769153 0.44261949
0.64060759 0.72951229 0.42881538
0.63153637 0.42278557 0.42405852
0.56381550 0.32277911 0.35330263
0.55932549 0.36749132 0.54736749
0.28803764 0.51800107 0.19594597
0.30979480 0.51393536 0.37131668
0.19995122 0.56198011 0.16383113
0.13971173 0.59457516 0.28627174
0.58903146 0.58945248 0.34220670
0.63111054 0.50179189 0.45202506
0.63288892 0.71783338 0.31910066
0.68428081 0.78080490 0.43922939
0.39440301 0.46693205 0.40152583
0.35287436 0.45769602 0.58080994
0.44597777 0.55224396 0.31905575
0.58399385 0.37405105 0.44177260
0.59578300 0.38616502 0.63566446
0.59775110 0.25996735 0.31423433
0.21091050 0.49733394 0.39605138
0.23096358 0.57601676 0.36084788
0.26368534 0.54155221 0.16600479
0.26915057 0.37176916 0.35590547
0.30621557 0.37595508 0.26359032
0.24787160 0.37764505 0.24511296
0.11785911 0.46071219 0.18905257
0.12884623 0.43753852 0.30162875
0.16658425 0.41425962 0.21603570
0.18096522 0.58390841 0.11966277
0.11152551 0.58045916 0.31226132
0.37580589 0.55610340 0.27909990
0.36821922 0.59344795 0.43203820
0.48055729 0.44879653 0.39937197
0.44655481 0.42300169 0.26079716
0.34847417 0.36515019 0.46519169
0.42044739 0.38727997 0.53446084
0.32132755 0.47467600 0.57256878
0.36848107 0.48798516 0.62549725
0.47727996 0.57331629 0.31797408
0.42824187 0.58701528 0.34087230
0.64780681 0.64734268 0.54802215
0.69059240 0.63897211 0.47234398
0.60165070 0.62390753 0.30373362
0.57353624 0.59723859 0.58740184
0.54979405 0.52949488 0.52772704
0.53703905 0.60905781 0.49664716
0.58781158 0.82597933 0.44442924
0.59039397 0.78266165 0.54653413
0.55709743 0.75208660 0.45849862
0.63836315 0.75391181 0.27753050
0.68450386 0.80918863 0.49064800
0.64025823 0.41638011 0.32612534
0.66961921 0.39761156 0.47784477
0.52193856 0.29022881 0.38585828
0.55526937 0.36575561 0.27294878
0.52281223 0.41655011 0.56016439
0.54195267 0.29796207 0.55944289
0.60035433 0.43459926 0.65165276
0.62288819 0.35825721 0.64951579
0.62232894 0.27054371 0.26946463
0.60680062 0.22060455 0.35349864
position of ions in cartesian coordinates (Angst):
6.64630470 10.51598920 5.05394235
8.23395870 7.89863360 4.35418590
4.33128750 9.09015240 3.58542075
19.62118920 12.88015220 7.13026140
16.92941550 11.61246620 7.83938220
17.68664520 15.50716620 7.10783145
8.23147110 9.76104360 4.42328325
5.25636240 10.69361860 3.85424775
10.86073140 10.70165300 5.55230730
13.29853590 9.36983980 5.13029115
11.39569710 8.35640520 7.41778005
18.32913270 11.55383060 6.63929235
19.21822770 14.59024580 6.43223070
18.94609110 8.45571140 6.36087780
16.91446500 6.45558220 5.29953945
16.77976470 7.34982640 8.21051235
8.64112920 10.36002140 2.93918955
9.29384400 10.27870720 5.56975020
5.99853660 11.23960220 2.45746695
4.19135190 11.89150320 4.29407610
17.67094380 11.78904960 5.13310050
18.93331620 10.03583780 6.78037590
18.98666760 14.35666760 4.78650990
20.52842430 15.61609800 6.58844085
11.83209030 9.33864100 6.02288745
10.58623080 9.15392040 8.71214910
13.37933310 11.04487920 4.78583625
17.51981550 7.48102100 6.62658900
17.87349000 7.72330040 9.53496690
17.93253300 5.19934700 4.71351495
6.32731500 9.94667880 5.94077070
6.92890740 11.52033520 5.41271820
7.91056020 10.83104420 2.49007185
8.07451710 7.43538320 5.33858205
9.18646710 7.51910160 3.95385480
7.43614800 7.55290100 3.67669440
3.53577330 9.21424380 2.83578855
3.86538690 8.75077040 4.52443125
4.99752750 8.28519240 3.24053550
5.42895660 11.67816820 1.79494155
3.34576530 11.60918320 4.68391980
11.27417670 11.12206800 4.18649850
11.04657660 11.86895900 6.48057300
14.41671870 8.97593060 5.99057955
13.39664430 8.46003380 3.91195740
10.45422510 7.30300380 6.97787535
12.61342170 7.74559940 8.01691260
9.63982650 9.49352000 8.58853170
11.05443210 9.75970320 9.38245875
14.31839880 11.46632580 4.76961120
12.84725610 11.74030560 5.11308450
19.43420430 12.94685360 8.22033225
20.71777200 12.77944220 7.08515970
18.04952100 12.47815060 4.55600430
17.20608720 11.94477180 8.81102760
16.49382150 10.58989760 7.91590560
16.11117150 12.18115620 7.44970740
17.63434740 16.51958660 6.66643860
17.71181910 15.65323300 8.19801195
16.71292290 15.04173200 6.87747930
19.15089450 15.07823620 4.16295750
20.53511580 16.18377260 7.35972000
19.20774690 8.32760220 4.89188010
20.08857630 7.95223120 7.16767155
15.65815680 5.80457620 5.78787420
16.65808110 7.31511220 4.09423170
15.68436690 8.33100220 8.40246585
16.25858010 5.95924140 8.39164335
18.01062990 8.69198520 9.77479140
18.68664570 7.16514420 9.74273685
18.66986820 5.41087420 4.04196945
18.20401860 4.41209100 5.30247960
--------------------------------------------------------------------------------------------------------
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 563023. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7991. 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 2397
Maximum index for augmentation-charges 1424 (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) : 0.1453537E+04 (-0.4426156E+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 = 15005.81186929
-Hartree energ DENC = -20513.87303016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.55207991
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00206463
eigenvalues EBANDS = -1108.80550726
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1453.53742859 eV
energy without entropy = 1453.53536397 energy(sigma->0) = 1453.53674038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1221271E+04 (-0.1145085E+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 = 15005.81186929
-Hartree energ DENC = -20513.87303016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.55207991
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04020773
eigenvalues EBANDS = -2330.11474850
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.26633046 eV
energy without entropy = 232.22612273 energy(sigma->0) = 232.25292788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5960593E+03 (-0.5926409E+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 = 15005.81186929
-Hartree energ DENC = -20513.87303016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.55207991
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02942818
eigenvalues EBANDS = -2926.16326183
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.79296242 eV
energy without entropy = -363.82239060 energy(sigma->0) = -363.80277181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6867951E+02 (-0.6841961E+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 = 15005.81186929
-Hartree energ DENC = -20513.87303016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.55207991
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01353189
eigenvalues EBANDS = -2994.82687222
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.47246911 eV
energy without entropy = -432.48600100 energy(sigma->0) = -432.47697974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1511606E+01 (-0.1509032E+01)
number of electron 184.0000060 magnetization
augmentation part 8.3275809 magnetization
Broyden mixing:
rms(total) = 0.42967E+01 rms(broyden)= 0.42942E+01
rms(prec ) = 0.44574E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.81186929
-Hartree energ DENC = -20513.87303016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.55207991
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01356332
eigenvalues EBANDS = -2996.33850948
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.98407493 eV
energy without entropy = -433.99763825 energy(sigma->0) = -433.98859604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4658030E+02 (-0.1511497E+02)
number of electron 184.0000056 magnetization
augmentation part 6.4174657 magnetization
Broyden mixing:
rms(total) = 0.21085E+01 rms(broyden)= 0.21077E+01
rms(prec ) = 0.21465E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1485
1.1485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.81186929
-Hartree energ DENC = -20945.17572586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.97963857
PAW double counting = 10164.17571076 -10018.72485734
entropy T*S EENTRO = 0.05218201
eigenvalues EBANDS = -2538.76429987
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.40377685 eV
energy without entropy = -387.45595886 energy(sigma->0) = -387.42117085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3492068E+01 (-0.1316467E+01)
number of electron 184.0000057 magnetization
augmentation part 6.1258663 magnetization
Broyden mixing:
rms(total) = 0.10444E+01 rms(broyden)= 0.10442E+01
rms(prec ) = 0.10691E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2772
1.2772 1.2772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.81186929
-Hartree energ DENC = -21088.32004623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.17854610
PAW double counting = 15146.13835932 -15001.41872627
entropy T*S EENTRO = 0.02286584
eigenvalues EBANDS = -2399.56628259
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.91170893 eV
energy without entropy = -383.93457477 energy(sigma->0) = -383.91933088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1440841E+01 (-0.1794657E+00)
number of electron 184.0000057 magnetization
augmentation part 6.2144276 magnetization
Broyden mixing:
rms(total) = 0.43366E+00 rms(broyden)= 0.43362E+00
rms(prec ) = 0.45221E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4949
2.3161 1.0844 1.0844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.81186929
-Hartree energ DENC = -21161.78379469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.13604460
PAW double counting = 17340.88773522 -17196.39618983
entropy T*S EENTRO = 0.04682381
eigenvalues EBANDS = -2328.41506157
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.47086757 eV
energy without entropy = -382.51769139 energy(sigma->0) = -382.48647551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5656205E+00 (-0.7719205E-01)
number of electron 184.0000055 magnetization
augmentation part 6.1797719 magnetization
Broyden mixing:
rms(total) = 0.14497E+00 rms(broyden)= 0.14474E+00
rms(prec ) = 0.16467E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2854
2.2884 1.0523 1.0523 0.7488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.81186929
-Hartree energ DENC = -21249.45737736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51570146
PAW double counting = 19099.47211252 -18955.30415357
entropy T*S EENTRO = 0.04782745
eigenvalues EBANDS = -2244.23293249
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.90524710 eV
energy without entropy = -381.95307455 energy(sigma->0) = -381.92118958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.4319654E-01 (-0.4398527E-01)
number of electron 184.0000056 magnetization
augmentation part 6.1808716 magnetization
Broyden mixing:
rms(total) = 0.79885E-01 rms(broyden)= 0.79641E-01
rms(prec ) = 0.97282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2434
2.2595 1.3563 1.0360 1.0360 0.5294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.81186929
-Hartree energ DENC = -21260.82098003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71881152
PAW double counting = 19091.90478651 -18947.69540125
entropy T*S EENTRO = 0.04281598
eigenvalues EBANDS = -2233.06565818
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.86205056 eV
energy without entropy = -381.90486654 energy(sigma->0) = -381.87632255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3342935E-01 (-0.4508882E-02)
number of electron 184.0000056 magnetization
augmentation part 6.1769856 magnetization
Broyden mixing:
rms(total) = 0.62067E-01 rms(broyden)= 0.62020E-01
rms(prec ) = 0.78165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2800
2.0561 2.0561 1.0642 1.0642 0.7197 0.7197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.81186929
-Hartree energ DENC = -21278.08227342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06488878
PAW double counting = 19116.30165366 -18972.03807626
entropy T*S EENTRO = 0.04649491
eigenvalues EBANDS = -2216.17488377
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.82862121 eV
energy without entropy = -381.87511612 energy(sigma->0) = -381.84411951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.3103595E-01 (-0.2589812E-02)
number of electron 184.0000056 magnetization
augmentation part 6.1732567 magnetization
Broyden mixing:
rms(total) = 0.53292E-01 rms(broyden)= 0.53135E-01
rms(prec ) = 0.65769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2052
2.2036 2.2036 1.0788 1.0788 0.7310 0.7310 0.4098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.81186929
-Hartree energ DENC = -21297.55681352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41246877
PAW double counting = 19109.58540372 -18965.27118707
entropy T*S EENTRO = 0.05251083
eigenvalues EBANDS = -2197.07354286
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.79758526 eV
energy without entropy = -381.85009608 energy(sigma->0) = -381.81508887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1071587E-01 (-0.1291239E-02)
number of electron 184.0000056 magnetization
augmentation part 6.1726173 magnetization
Broyden mixing:
rms(total) = 0.27086E-01 rms(broyden)= 0.27010E-01
rms(prec ) = 0.40481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2660
2.6022 2.6022 1.1112 1.1112 0.8790 0.7691 0.5265 0.5265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.81186929
-Hartree energ DENC = -21306.48192421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55319135
PAW double counting = 19105.19979498 -18960.86567069
entropy T*S EENTRO = 0.05456141
eigenvalues EBANDS = -2188.30039711
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.78686939 eV
energy without entropy = -381.84143080 energy(sigma->0) = -381.80505653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1362192E-02 (-0.3329206E-02)
number of electron 184.0000055 magnetization
augmentation part 6.1695551 magnetization
Broyden mixing:
rms(total) = 0.67189E-01 rms(broyden)= 0.66994E-01
rms(prec ) = 0.75883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2162
2.8062 2.5331 1.1368 1.1368 1.0457 0.7133 0.7133 0.4302 0.4302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.81186929
-Hartree energ DENC = -21323.97893359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80253046
PAW double counting = 19089.62100897 -18945.25009656
entropy T*S EENTRO = 0.04893852
eigenvalues EBANDS = -2171.08252989
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.78550720 eV
energy without entropy = -381.83444571 energy(sigma->0) = -381.80182004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1570325E-02 (-0.5830932E-02)
number of electron 184.0000056 magnetization
augmentation part 6.1721671 magnetization
Broyden mixing:
rms(total) = 0.36046E-01 rms(broyden)= 0.35541E-01
rms(prec ) = 0.42644E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2015
3.1054 2.4832 1.1351 1.1351 1.1079 0.7870 0.7870 0.6521 0.4723 0.3497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.81186929
-Hartree energ DENC = -21329.39622854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.87001920
PAW double counting = 19092.21248077 -18947.83559808
entropy T*S EENTRO = 0.05488282
eigenvalues EBANDS = -2165.74306793
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.78393687 eV
energy without entropy = -381.83881969 energy(sigma->0) = -381.80223114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6831891E-02 (-0.4878334E-03)
number of electron 184.0000056 magnetization
augmentation part 6.1716596 magnetization
Broyden mixing:
rms(total) = 0.32826E-01 rms(broyden)= 0.32811E-01
rms(prec ) = 0.38225E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2613
3.5976 2.4998 1.5091 1.1430 1.1430 1.0159 0.8017 0.6737 0.6737 0.4083
0.4083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.81186929
-Hartree energ DENC = -21337.35554387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94486920
PAW double counting = 19081.47070829 -18937.08840051
entropy T*S EENTRO = 0.05518823
eigenvalues EBANDS = -2157.87116498
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.79076876 eV
energy without entropy = -381.84595699 energy(sigma->0) = -381.80916484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8046128E-02 (-0.4240635E-03)
number of electron 184.0000056 magnetization
augmentation part 6.1689908 magnetization
Broyden mixing:
rms(total) = 0.96800E-02 rms(broyden)= 0.94973E-02
rms(prec ) = 0.13028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3918
4.7142 2.5976 2.1511 1.2541 1.0353 1.0353 0.8669 0.8669 0.6840 0.6840
0.4058 0.4058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.81186929
-Hartree energ DENC = -21346.57248841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.01667064
PAW double counting = 19064.98230653 -18920.59574702
entropy T*S EENTRO = 0.05216035
eigenvalues EBANDS = -2148.73529187
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.79881489 eV
energy without entropy = -381.85097524 energy(sigma->0) = -381.81620167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1269910E-01 (-0.6342465E-03)
number of electron 184.0000055 magnetization
augmentation part 6.1673687 magnetization
Broyden mixing:
rms(total) = 0.35668E-01 rms(broyden)= 0.35526E-01
rms(prec ) = 0.39501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4315
5.3099 2.6044 2.4004 1.2856 1.0050 1.0050 1.0395 1.0395 0.7065 0.7065
0.6948 0.4063 0.4063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.81186929
-Hartree energ DENC = -21354.50237500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.05173481
PAW double counting = 19051.31635509 -18906.92618690
entropy T*S EENTRO = 0.04945383
eigenvalues EBANDS = -2140.85407071
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.81151399 eV
energy without entropy = -381.86096782 energy(sigma->0) = -381.82799860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5485115E-02 (-0.5347434E-03)
number of electron 184.0000056 magnetization
augmentation part 6.1690446 magnetization
Broyden mixing:
rms(total) = 0.71530E-02 rms(broyden)= 0.69151E-02
rms(prec ) = 0.79932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4065
5.5446 2.6825 2.3987 1.2112 1.0615 1.0615 0.9492 0.9492 0.7157 0.7157
0.7955 0.7955 0.4050 0.4050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.81186929
-Hartree energ DENC = -21356.48371601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.05254653
PAW double counting = 19056.91285288 -18912.52167194
entropy T*S EENTRO = 0.05129757
eigenvalues EBANDS = -2138.88188302
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.81699911 eV
energy without entropy = -381.86829668 energy(sigma->0) = -381.83409830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3747559E-02 (-0.4457689E-04)
number of electron 184.0000056 magnetization
augmentation part 6.1691892 magnetization
Broyden mixing:
rms(total) = 0.41842E-02 rms(broyden)= 0.41651E-02
rms(prec ) = 0.51287E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4331
5.9388 2.6804 2.4552 1.2841 1.2182 1.2182 0.9984 0.9984 0.9146 0.9146
0.7089 0.7089 0.6465 0.4053 0.4053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.81186929
-Hartree energ DENC = -21357.27355966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.05149785
PAW double counting = 19059.61957916 -18915.22860760
entropy T*S EENTRO = 0.05134046
eigenvalues EBANDS = -2138.09457175
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.82074666 eV
energy without entropy = -381.87208712 energy(sigma->0) = -381.83786015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.5239607E-02 (-0.3161801E-04)
number of electron 184.0000056 magnetization
augmentation part 6.1693954 magnetization
Broyden mixing:
rms(total) = 0.27971E-02 rms(broyden)= 0.27782E-02
rms(prec ) = 0.35242E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5064
6.6410 3.1918 2.4370 1.8116 1.0002 1.0002 1.1365 1.1365 0.9609 0.9609
0.9169 0.7081 0.7081 0.6825 0.4053 0.4053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.81186929
-Hartree energ DENC = -21358.18730296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.04636731
PAW double counting = 19065.07757498 -18920.68613945
entropy T*S EENTRO = 0.05144812
eigenvalues EBANDS = -2137.18150915
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.82598627 eV
energy without entropy = -381.87743439 energy(sigma->0) = -381.84313564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4772802E-02 (-0.2352460E-04)
number of electron 184.0000056 magnetization
augmentation part 6.1690421 magnetization
Broyden mixing:
rms(total) = 0.18616E-02 rms(broyden)= 0.18586E-02
rms(prec ) = 0.22834E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5338
7.0328 3.3322 2.2451 2.2451 1.2541 1.2541 0.9688 0.9688 1.0796 1.0796
0.7087 0.7087 0.8518 0.8518 0.6836 0.4053 0.4053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.81186929
-Hartree energ DENC = -21359.06505574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.04189370
PAW double counting = 19069.20534176 -18924.81460204
entropy T*S EENTRO = 0.05140959
eigenvalues EBANDS = -2136.30332122
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.83075907 eV
energy without entropy = -381.88216866 energy(sigma->0) = -381.84789560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2196076E-02 (-0.9984261E-05)
number of electron 184.0000056 magnetization
augmentation part 6.1690395 magnetization
Broyden mixing:
rms(total) = 0.22725E-02 rms(broyden)= 0.22701E-02
rms(prec ) = 0.26226E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5992
7.5034 4.0818 2.4174 2.4174 1.0426 1.0426 1.2068 1.2068 1.1276 1.0038
1.0038 0.7100 0.7100 0.9109 0.9109 0.6795 0.4053 0.4053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.81186929
-Hartree energ DENC = -21359.31506955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.03756244
PAW double counting = 19069.01871853 -18924.62737852
entropy T*S EENTRO = 0.05164485
eigenvalues EBANDS = -2136.05200779
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.83295515 eV
energy without entropy = -381.88460000 energy(sigma->0) = -381.85017010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1784332E-02 (-0.9193906E-05)
number of electron 184.0000056 magnetization
augmentation part 6.1690232 magnetization
Broyden mixing:
rms(total) = 0.23622E-02 rms(broyden)= 0.23605E-02
rms(prec ) = 0.26298E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6091
7.8488 4.2755 2.4754 2.4754 1.2792 1.2792 1.2816 0.9841 0.9841 1.1199
1.1199 0.7102 0.7102 0.8832 0.8832 0.7262 0.7262 0.4053 0.4053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.81186929
-Hartree energ DENC = -21359.49613000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.03412411
PAW double counting = 19069.80208383 -18925.41097277
entropy T*S EENTRO = 0.05162585
eigenvalues EBANDS = -2135.86904538
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.83473948 eV
energy without entropy = -381.88636533 energy(sigma->0) = -381.85194810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.5468547E-03 (-0.1763677E-05)
number of electron 184.0000056 magnetization
augmentation part 6.1689798 magnetization
Broyden mixing:
rms(total) = 0.11393E-02 rms(broyden)= 0.11356E-02
rms(prec ) = 0.12778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6388
8.0169 4.6389 2.5699 2.5699 1.5195 1.5195 1.0390 1.0390 1.2662 1.0868
1.0868 0.7097 0.7097 0.9231 0.9231 0.8308 0.8308 0.6860 0.4053 0.4053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.81186929
-Hartree energ DENC = -21359.55680293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.03360553
PAW double counting = 19069.17557665 -18924.78431672
entropy T*S EENTRO = 0.05149847
eigenvalues EBANDS = -2135.80842223
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.83528634 eV
energy without entropy = -381.88678481 energy(sigma->0) = -381.85245249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.4399709E-03 (-0.2455506E-05)
number of electron 184.0000056 magnetization
augmentation part 6.1689406 magnetization
Broyden mixing:
rms(total) = 0.49642E-03 rms(broyden)= 0.48571E-03
rms(prec ) = 0.56434E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6567
8.2217 5.0239 2.7121 2.7121 1.8603 1.1850 1.1850 1.0230 1.0230 1.2087
1.2087 0.7096 0.7096 0.4053 0.4053 0.9571 0.9571 0.8811 0.8811 0.8295
0.6924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.81186929
-Hartree energ DENC = -21359.58914058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.03310015
PAW double counting = 19068.63489529 -18924.24359561
entropy T*S EENTRO = 0.05140850
eigenvalues EBANDS = -2135.77596894
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.83572631 eV
energy without entropy = -381.88713481 energy(sigma->0) = -381.85286248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2107201E-03 (-0.5639927E-06)
number of electron 184.0000056 magnetization
augmentation part 6.1689181 magnetization
Broyden mixing:
rms(total) = 0.43539E-03 rms(broyden)= 0.43489E-03
rms(prec ) = 0.48579E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6746
8.4492 5.3768 2.9571 2.5868 2.0736 1.2041 1.2041 1.0061 1.0061 1.1952
1.1952 0.7097 0.7097 1.0567 1.0567 0.9539 0.9539 0.4053 0.4053 0.8238
0.8238 0.6882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.81186929
-Hartree energ DENC = -21359.62562609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.03334704
PAW double counting = 19068.32566490 -18923.93447304
entropy T*S EENTRO = 0.05142367
eigenvalues EBANDS = -2135.73984841
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.83593703 eV
energy without entropy = -381.88736070 energy(sigma->0) = -381.85307825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9264128E-04 (-0.2852656E-06)
number of electron 184.0000056 magnetization
augmentation part 6.1689013 magnetization
Broyden mixing:
rms(total) = 0.51104E-03 rms(broyden)= 0.51068E-03
rms(prec ) = 0.56390E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6992
8.5540 5.7313 3.1698 2.6075 2.2144 1.2844 1.2844 1.2460 1.2460 0.9992
0.9992 1.1827 0.7097 0.7097 0.4053 0.4053 1.0531 1.0531 0.9384 0.9384
0.8309 0.8309 0.6880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.81186929
-Hartree energ DENC = -21359.64457855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.03342502
PAW double counting = 19068.28820588 -18923.89707411
entropy T*S EENTRO = 0.05141710
eigenvalues EBANDS = -2135.72099990
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.83602967 eV
energy without entropy = -381.88744677 energy(sigma->0) = -381.85316870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7107605E-04 (-0.2536522E-06)
number of electron 184.0000056 magnetization
augmentation part 6.1689281 magnetization
Broyden mixing:
rms(total) = 0.11758E-03 rms(broyden)= 0.11402E-03
rms(prec ) = 0.14249E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7301
8.5935 5.9188 3.4413 2.5813 2.3309 1.6818 1.6818 1.2656 1.2656 0.9985
0.9985 1.3052 0.7097 0.7097 0.4053 0.4053 1.0797 1.0797 0.9096 0.9096
0.8446 0.8446 0.8738 0.6883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.81186929
-Hartree energ DENC = -21359.65180569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.03330278
PAW double counting = 19068.26023774 -18923.86909698
entropy T*S EENTRO = 0.05145993
eigenvalues EBANDS = -2135.71377342
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.83610074 eV
energy without entropy = -381.88756067 energy(sigma->0) = -381.85325405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4424911E-04 (-0.1980724E-06)
number of electron 184.0000056 magnetization
augmentation part 6.1689365 magnetization
Broyden mixing:
rms(total) = 0.30076E-03 rms(broyden)= 0.29971E-03
rms(prec ) = 0.32908E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7524
8.7173 6.2100 4.0245 2.6305 2.4403 1.7834 1.3772 1.3772 1.3177 1.3177
1.0032 1.0032 1.1711 1.1711 0.7096 0.7096 0.4053 0.4053 0.9246 0.9246
0.6878 0.9214 0.9214 0.8282 0.8282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.81186929
-Hartree energ DENC = -21359.66131530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.03336381
PAW double counting = 19068.32883103 -18923.93768456
entropy T*S EENTRO = 0.05147852
eigenvalues EBANDS = -2135.70439338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.83614499 eV
energy without entropy = -381.88762352 energy(sigma->0) = -381.85330450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1661561E-04 (-0.9548569E-07)
number of electron 184.0000056 magnetization
augmentation part 6.1689240 magnetization
Broyden mixing:
rms(total) = 0.96725E-04 rms(broyden)= 0.94647E-04
rms(prec ) = 0.10685E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7474
8.7702 6.3489 4.0642 2.6146 2.6146 1.9784 1.4920 1.4920 1.2071 1.2071
0.9967 0.9967 0.7097 0.7097 0.4053 0.4053 1.1726 1.1726 0.9208 0.9208
1.0038 1.0038 0.8413 0.8413 0.8531 0.6888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.81186929
-Hartree energ DENC = -21359.66704481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.03337432
PAW double counting = 19068.28855332 -18923.89739459
entropy T*S EENTRO = 0.05144280
eigenvalues EBANDS = -2135.69866754
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.83616161 eV
energy without entropy = -381.88760441 energy(sigma->0) = -381.85330921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6989565E-05 (-0.4853224E-07)
number of electron 184.0000056 magnetization
augmentation part 6.1689240 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15005.81186929
-Hartree energ DENC = -21359.66664280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.03332369
PAW double counting = 19068.34131275 -18923.95014917
entropy T*S EENTRO = 0.05143475
eigenvalues EBANDS = -2135.69902270
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.83616860 eV
energy without entropy = -381.88760335 energy(sigma->0) = -381.85331352
--------------------------------------------------------------------------------------------------------
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 -57.4673 2 -57.4668 3 -57.9464 4 -57.7941 5 -57.3770
6 -57.9132 7 -93.0413 8 -93.4249 9 -93.0334 10 -92.9368
11 -92.7907 12 -93.2726 13 -93.6330 14 -93.0831 15 -92.8393
16 -92.8194 17 -79.4604 18 -79.7846 19 -80.4326 20 -80.2202
21 -79.7080 22 -79.8447 23 -80.3337 24 -80.2490 25 -71.8630
26 -72.2627 27 -72.3908 28 -71.9223 29 -72.1296 30 -72.2202
31 -41.6917 32 -41.5692 33 -43.5293 34 -41.2488 35 -41.2176
36 -41.3104 37 -41.7548 38 -41.7945 39 -41.7287 40 -44.6697
41 -44.6241 42 -39.7944 43 -39.9214 44 -39.9191 45 -39.8018
46 -39.6602 47 -39.8409 48 -42.9774 49 -42.9515 50 -42.8718
51 -44.4714 52 -41.7901 53 -41.7406 54 -43.8140 55 -41.7019
56 -41.1565 57 -41.5084 58 -41.6293 59 -41.6717 60 -41.5764
61 -44.7239 62 -44.8414 63 -39.8045 64 -39.6807 65 -39.8670
66 -39.7022 67 -39.7811 68 -39.8299 69 -42.9579 70 -42.9530
71 -42.9209 72 -42.9364
E-fermi : -5.1170 XC(G=0): -1.0256 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9808 2.00000
2 -24.9488 2.00000
3 -24.4703 2.00000
4 -24.4350 2.00000
5 -24.2525 2.00000
6 -24.2271 2.00000
7 -23.7636 2.00000
8 -23.6942 2.00000
9 -21.2007 2.00000
10 -20.4203 2.00000
11 -20.4135 2.00000
12 -20.2513 2.00000
13 -19.5755 2.00000
14 -19.4596 2.00000
15 -17.2349 2.00000
16 -17.2077 2.00000
17 -16.7803 2.00000
18 -16.7164 2.00000
19 -16.3904 2.00000
20 -16.3071 2.00000
21 -13.7010 2.00000
22 -13.6072 2.00000
23 -13.4272 2.00000
24 -13.2822 2.00000
25 -13.1008 2.00000
26 -12.6886 2.00000
27 -12.5774 2.00000
28 -12.5123 2.00000
29 -12.4038 2.00000
30 -12.3857 2.00000
31 -11.8433 2.00000
32 -11.7714 2.00000
33 -11.5514 2.00000
34 -11.3720 2.00000
35 -11.3124 2.00000
36 -11.2603 2.00000
37 -10.5266 2.00000
38 -10.4348 2.00000
39 -10.2255 2.00000
40 -10.2109 2.00000
41 -9.9712 2.00000
42 -9.9482 2.00000
43 -9.7862 2.00000
44 -9.6639 2.00000
45 -9.6032 2.00000
46 -9.5903 2.00000
47 -9.5102 2.00000
48 -9.4248 2.00000
49 -9.3757 2.00000
50 -9.3264 2.00000
51 -9.2068 2.00000
52 -9.2039 2.00000
53 -9.1375 2.00000
54 -9.0447 2.00000
55 -8.9945 2.00000
56 -8.9463 2.00000
57 -8.9343 2.00000
58 -8.7080 2.00000
59 -8.6984 2.00000
60 -8.5896 2.00000
61 -8.5322 2.00000
62 -8.3677 2.00000
63 -8.2749 2.00000
64 -8.2088 2.00000
65 -8.1767 2.00000
66 -8.0485 2.00000
67 -7.9852 2.00000
68 -7.9223 2.00000
69 -7.7980 2.00000
70 -7.7965 2.00000
71 -7.7068 2.00000
72 -7.5827 2.00000
73 -7.4124 2.00000
74 -7.3977 2.00000
75 -7.2689 2.00000
76 -7.1816 2.00000
77 -7.0905 2.00000
78 -7.0427 2.00000
79 -6.9392 2.00000
80 -6.8718 2.00000
81 -6.7674 2.00000
82 -6.7154 2.00000
83 -6.6152 2.00000
84 -6.5575 2.00000
85 -6.1225 2.00000
86 -5.9924 2.00000
87 -5.9480 2.00000
88 -5.6691 2.00067
89 -5.4010 2.06204
90 -5.3251 2.05771
91 -5.2907 2.01122
92 -5.2435 1.86837
93 -0.7924 -0.00000
94 -0.7721 -0.00000
95 -0.3999 -0.00000
96 -0.2789 -0.00000
97 -0.2192 -0.00000
98 -0.1049 -0.00000
99 -0.0630 -0.00000
100 -0.0463 -0.00000
101 0.1291 -0.00000
102 0.1533 -0.00000
103 0.2804 0.00000
104 0.2878 0.00000
105 0.3662 0.00000
106 0.4164 0.00000
107 0.4694 0.00000
108 0.5192 0.00000
109 0.5595 0.00000
110 0.5757 0.00000
111 0.6026 0.00000
112 0.6809 0.00000
113 0.6985 0.00000
114 0.7218 0.00000
115 0.7533 0.00000
116 0.7964 0.00000
117 0.8161 0.00000
118 0.8248 0.00000
119 0.8404 0.00000
120 0.8598 0.00000
121 0.8953 0.00000
122 0.9164 0.00000
123 0.9635 0.00000
124 1.0010 0.00000
125 1.0189 0.00000
126 1.0760 0.00000
127 1.0940 0.00000
128 1.1244 0.00000
129 1.1398 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
10.174 13.529 0.001 0.003 -0.001 -0.004 -0.010 0.002
13.529 17.989 0.001 0.004 -0.001 -0.005 -0.013 0.003
0.001 0.001 -4.309 0.002 -0.003 8.432 -0.003 0.005
0.003 0.004 0.002 -4.307 0.001 -0.003 8.428 -0.001
-0.001 -0.001 -0.003 0.001 -4.303 0.005 -0.001 8.419
-0.004 -0.005 8.432 -0.003 0.005 -18.632 0.005 -0.010
-0.010 -0.013 -0.003 8.428 -0.001 0.005 -18.625 0.003
0.002 0.003 0.005 -0.001 8.419 -0.010 0.003 -18.608
total augmentation occupancy for first ion, spin component: 1
7.390 -3.152 0.087 0.187 -0.011 0.013 0.030 -0.001
-3.152 1.372 -0.065 -0.150 0.018 -0.007 -0.017 0.001
0.087 -0.065 1.595 -0.004 -0.008 0.138 -0.003 0.006
0.187 -0.150 -0.004 1.598 0.012 -0.003 0.134 -0.001
-0.011 0.018 -0.008 0.012 1.636 0.006 -0.001 0.127
0.013 -0.007 0.138 -0.003 0.006 0.012 -0.001 0.001
0.030 -0.017 -0.003 0.134 -0.001 -0.001 0.011 -0.000
-0.001 0.001 0.006 -0.001 0.127 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 4644.86394 4502.37686 5858.55858 537.07621 -547.38271 1167.02997
Hartree 6603.34743 6616.67665 8139.65282 503.04141 -459.47891 1136.79715
E(xc) -724.36362 -724.97927 -724.94583 0.16753 -0.36160 -0.09230
Local -13223.56919-13106.21487-15980.35057 -1044.73277 983.43979 -2305.06005
n-local -66.20981 -62.96160 -66.98733 -2.02058 0.37131 -0.86786
augment 10.75864 10.45486 9.98222 -0.01715 1.51492 -0.21391
Kinetic 2742.13156 2743.32741 2740.32490 3.20167 22.13716 -0.00703
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.2783076 -8.5572138 -11.0024543 -3.2836785 0.2399448 -2.4140299
in kB -0.0495442 -1.5233527 -1.9586537 -0.5845595 0.0427149 -0.4297449
external PRESSURE = -1.1771835 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.644E+02 0.188E+03 0.262E+02 -.640E+02 -.185E+03 -.258E+02 -.443E+00 -.294E+01 -.445E+00 -.141E-03 -.196E-03 -.143E-04
0.160E+03 0.114E+03 0.275E+02 -.158E+03 -.111E+03 -.274E+02 -.183E+01 -.257E+01 -.208E+00 -.984E-04 0.166E-04 -.792E-05
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0.518E+02 -.570E+02 -.132E+03 -.493E+02 0.565E+02 0.130E+03 -.289E+01 -.781E+00 0.161E+01 0.504E-03 -.435E-03 0.407E-03
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0.284E+02 0.617E+02 -.704E+01 -.305E+02 -.641E+02 0.606E+01 0.199E+01 0.225E+01 0.921E+00 -.845E-06 -.101E-03 0.216E-04
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0.863E+02 -.203E+02 -.304E+02 -.934E+02 0.226E+02 0.295E+02 0.684E+01 -.239E+01 0.831E+00 -.195E-03 0.382E-04 0.469E-04
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-.310E+02 -.547E+02 0.916E+02 0.341E+02 0.606E+02 -.964E+02 -.303E+01 -.578E+01 0.498E+01 0.965E-04 -.270E-05 -.301E-04
-.748E+01 -.293E+02 -.849E+02 0.917E+01 0.315E+02 0.915E+02 -.151E+01 -.183E+01 -.542E+01 0.836E-04 -.108E-03 0.928E-04
0.326E+02 0.325E+02 -.327E+02 -.344E+02 -.370E+02 0.332E+02 0.211E+01 0.472E+01 -.338E+00 0.184E-03 -.183E-03 0.162E-03
0.575E+02 -.459E+02 -.568E+01 -.627E+02 0.497E+02 0.333E+01 0.451E+01 -.298E+01 0.216E+01 0.112E-03 -.197E-04 0.103E-03
0.138E+02 -.812E+02 0.141E+02 -.140E+02 0.860E+02 -.163E+02 0.333E+00 -.486E+01 0.208E+01 0.284E-04 -.403E-04 0.303E-04
0.614E+01 -.368E+02 -.723E+02 -.602E+01 0.375E+02 0.777E+02 -.413E-01 -.738E+00 -.531E+01 0.349E-04 -.297E-04 0.476E-04
0.626E+02 -.140E+02 0.115E+01 -.671E+02 0.116E+02 -.229E+01 0.476E+01 0.219E+01 0.111E+01 0.571E-04 -.113E-04 0.354E-04
-.274E+02 -.850E+02 0.924E+02 0.288E+02 0.912E+02 -.979E+02 -.140E+01 -.610E+01 0.557E+01 0.263E-04 -.222E-04 -.431E-04
-.362E+02 -.822E+02 -.812E+02 0.365E+02 0.878E+02 0.886E+02 -.288E+00 -.523E+01 -.689E+01 -.459E-06 -.296E-04 0.511E-04
-.446E+02 0.147E+02 0.536E+02 0.452E+02 -.150E+02 -.565E+02 -.540E+00 0.221E+00 0.299E+01 0.195E-04 -.217E-04 0.105E-03
-.715E+02 0.305E+02 -.181E+02 0.739E+02 -.317E+02 0.198E+02 -.239E+01 0.101E+01 -.171E+01 -.176E-03 -.269E-04 0.179E-03
0.349E+02 0.454E+02 0.612E+00 -.374E+02 -.467E+02 0.394E+00 0.259E+01 0.136E+01 -.927E+00 0.103E-03 0.619E-05 0.120E-03
0.462E+01 0.994E+00 0.530E+02 -.514E+01 0.649E+00 -.552E+02 0.538E+00 -.173E+01 0.244E+01 0.114E-03 -.234E-04 0.767E-04
0.328E+02 -.222E+01 -.298E+02 -.353E+02 0.436E+01 0.302E+02 0.233E+01 -.204E+01 -.434E+00 0.436E-03 -.167E-03 0.243E-03
0.160E+02 0.584E+02 -.250E+02 -.171E+02 -.612E+02 0.253E+02 0.111E+01 0.283E+01 -.419E+00 0.279E-03 0.241E-03 0.147E-03
-.258E+02 -.568E+02 -.572E+02 0.269E+02 0.643E+02 0.592E+02 -.926E+00 -.713E+01 -.183E+01 -.140E-03 -.111E-02 -.263E-03
-.782E+02 0.574E+02 -.457E+02 0.844E+02 -.618E+02 0.474E+02 -.592E+01 0.415E+01 -.160E+01 -.912E-03 0.610E-03 -.247E-03
-.705E+02 0.125E+02 0.657E+02 0.755E+02 -.110E+02 -.704E+02 -.509E+01 -.145E+01 0.478E+01 0.139E-03 0.926E-04 -.301E-04
-.343E+02 0.852E+02 -.303E+02 0.360E+02 -.906E+02 0.343E+02 -.183E+01 0.555E+01 -.406E+01 0.578E-04 -.284E-04 0.176E-03
-----------------------------------------------------------------------------------------------
0.296E+02 -.472E+02 -.236E+02 -.412E-12 -.142E-13 0.298E-12 -.296E+02 0.472E+02 0.237E+02 0.242E-02 -.728E-02 0.119E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.64630 10.51599 5.05394 -0.212885 -0.022278 -0.077556
8.23396 7.89863 4.35419 -0.066701 -0.069744 -0.059727
4.33129 9.09015 3.58542 -0.064852 0.019263 -0.034934
19.62119 12.88015 7.13026 -0.747076 0.449922 0.246276
16.92942 11.61247 7.83938 -0.388750 -1.310391 -0.659820
17.68665 15.50717 7.10783 0.078281 -0.052385 -0.000251
8.23147 9.76104 4.42328 -0.232257 -0.078166 0.044685
5.25636 10.69362 3.85425 0.003606 -0.096851 0.065859
10.86073 10.70165 5.55231 -0.163323 -0.027928 0.135898
13.29854 9.36984 5.13029 -0.004492 -0.313291 0.117012
11.39570 8.35641 7.41778 -0.006097 0.033796 -0.095246
18.32913 11.55383 6.63929 0.393208 0.204093 -0.161397
19.21823 14.59025 6.43223 -0.378773 0.245332 -0.153791
18.94609 8.45571 6.36088 0.144318 -0.537967 -0.136369
16.91446 6.45558 5.29954 0.053624 0.461900 -0.051434
16.77976 7.34983 8.21051 0.675589 0.090110 0.753199
8.64113 10.36002 2.93919 0.044735 -0.004757 0.036706
9.29384 10.27871 5.56975 -0.199382 -0.092610 0.213085
5.99854 11.23960 2.45747 -0.235308 0.194553 -0.324754
4.19135 11.89150 4.29408 -0.337610 0.028930 0.055802
17.67094 11.78905 5.13310 0.142473 -0.055889 -0.003497
18.93332 10.03584 6.78038 0.021971 0.113984 -0.109851
18.98667 14.35667 4.78651 0.163536 -0.267054 0.153764
20.52842 15.61610 6.58844 -0.062781 -0.467769 -0.510139
11.83209 9.33864 6.02289 -0.516832 -0.380369 0.413567
10.58623 9.15392 8.71215 0.011247 0.246072 0.090668
13.37933 11.04488 4.78584 4.975774 -1.916268 -2.044149
17.51982 7.48102 6.62659 -0.182302 -0.093340 -0.193259
17.87349 7.72330 9.53497 -0.893631 -0.354768 -0.737624
17.93253 5.19935 4.71351 0.208751 -0.166841 0.010155
6.32731 9.94668 5.94077 -0.078146 -0.024919 0.033929
6.92891 11.52034 5.41272 -0.024693 0.014564 -0.021976
7.91056 10.83104 2.49007 -0.055559 0.033148 -0.028205
8.07452 7.43538 5.33858 -0.003804 0.024484 0.019104
9.18647 7.51910 3.95385 0.009218 0.041180 0.006318
7.43615 7.55290 3.67669 0.025565 -0.037071 0.017717
3.53577 9.21424 2.83579 -0.040241 -0.044926 -0.019656
3.86539 8.75077 4.52443 -0.018417 -0.013450 -0.015977
4.99753 8.28519 3.24054 0.010112 0.029572 -0.007877
5.42896 11.67817 1.79494 0.210387 -0.148169 0.220514
3.34577 11.60918 4.68392 0.137200 0.089201 -0.076126
11.27418 11.12207 4.18650 -0.557484 -0.071705 -0.045616
11.04658 11.86896 6.48057 -0.061149 -0.093651 -0.007488
14.41672 8.97593 5.99058 0.506885 -0.214263 0.281327
13.39664 8.46003 3.91196 -0.228956 0.411555 0.221727
10.45423 7.30300 6.97788 -0.135595 -0.169889 -0.068040
12.61342 7.74560 8.01691 0.152224 0.043526 -0.148850
9.63983 9.49352 8.58853 -0.271324 -0.042222 -0.122611
11.05443 9.75970 9.38246 0.217167 -0.084556 -0.071267
14.31840 11.46633 4.76961 0.111148 -0.398046 -0.317085
12.84726 11.74031 5.11308 -2.866951 3.108864 1.595258
19.43420 12.94685 8.22033 -0.023442 0.112112 0.034768
20.71777 12.77944 7.08516 -0.138537 -0.440854 -0.513226
18.04952 12.47815 4.55600 0.110506 0.071410 0.135424
17.20609 11.94477 8.81103 0.190247 0.386928 1.122169
16.49382 10.58990 7.91591 0.299384 0.237189 0.133843
16.11117 12.18116 7.44971 -0.674561 0.898332 -0.199994
17.63435 16.51959 6.66644 0.162615 -0.102170 -0.045442
17.71182 15.65323 8.19801 0.078610 -0.064974 0.083120
16.71292 15.04173 6.87748 0.215789 -0.197268 -0.034323
19.15089 15.07824 4.16296 0.026867 0.137855 0.061687
20.53512 16.18377 7.35972 0.039906 0.422193 0.476696
19.20775 8.32760 4.89188 0.062288 0.011316 0.030618
20.08858 7.95223 7.16767 0.066663 -0.192191 -0.043176
15.65816 5.80458 5.78787 0.097407 0.120537 0.078539
16.65808 7.31511 4.09423 0.016859 -0.082689 0.191154
15.68437 8.33100 8.40247 -0.150052 0.098653 -0.069627
16.25858 5.95924 8.39164 0.065752 0.055321 -0.075960
18.01063 8.69199 9.77479 0.112616 0.373676 0.154164
18.68665 7.16514 9.74274 0.313096 -0.176945 0.031978
18.66987 5.41087 4.04197 -0.079071 0.014669 0.071992
18.20402 4.41209 5.30248 -0.054587 0.084382 -0.052402
-----------------------------------------------------------------------------------
total drift: 0.021437 -0.015512 0.054134
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -381.8361685992 eV
energy without entropy= -381.8876033500 energy(sigma->0) = -381.85331352
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.673 1.506 0.013 2.192
2 0.672 1.506 0.017 2.195
3 0.672 1.505 0.017 2.194
4 0.670 1.471 0.013 2.154
5 0.678 1.539 0.018 2.235
6 0.671 1.490 0.017 2.178
7 0.672 0.974 0.340 1.986
8 0.674 0.969 0.324 1.968
9 0.683 0.987 0.288 1.958
10 0.683 0.996 0.252 1.930
11 0.678 0.981 0.236 1.895
12 0.665 0.956 0.335 1.956
13 0.669 0.935 0.305 1.909
14 0.672 0.963 0.277 1.912
15 0.677 0.968 0.230 1.875
16 0.679 0.969 0.229 1.877
17 1.243 2.951 0.010 4.205
18 1.241 2.979 0.006 4.227
19 1.242 2.948 0.010 4.201
20 1.246 2.943 0.010 4.199
21 1.242 2.951 0.010 4.203
22 1.236 2.982 0.005 4.223
23 1.240 2.954 0.010 4.203
24 1.245 2.949 0.011 4.205
25 0.971 2.215 0.006 3.192
26 0.964 2.237 0.014 3.215
27 0.974 2.286 0.017 3.277
28 0.973 2.183 0.006 3.162
29 0.961 2.237 0.014 3.211
30 0.963 2.235 0.014 3.212
31 0.160 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 0.162 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.152 0.006 0.000 0.158
41 0.154 0.006 0.000 0.160
42 0.153 0.001 0.000 0.153
43 0.151 0.001 0.000 0.152
44 0.155 0.001 0.000 0.156
45 0.148 0.001 0.000 0.148
46 0.154 0.001 0.000 0.154
47 0.152 0.001 0.000 0.152
48 0.162 0.004 0.000 0.167
49 0.161 0.004 0.000 0.165
50 0.159 0.004 0.000 0.163
51 0.186 0.006 0.000 0.192
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.150 0.006 0.000 0.156
55 0.170 0.002 0.000 0.172
56 0.158 0.002 0.000 0.161
57 0.168 0.002 0.000 0.171
58 0.161 0.002 0.000 0.163
59 0.162 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.161
62 0.159 0.006 0.000 0.165
63 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.154
65 0.151 0.001 0.000 0.151
66 0.150 0.001 0.000 0.151
67 0.153 0.001 0.000 0.154
68 0.151 0.001 0.000 0.152
69 0.164 0.004 0.000 0.168
70 0.164 0.004 0.000 0.168
71 0.160 0.004 0.000 0.164
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.17 55.88 3.06 92.10
total amount of memory used by VASP MPI-rank0 563023. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7991. 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): 733.640
User time (sec): 646.409
System time (sec): 87.231
Elapsed time (sec): 733.399
Maximum memory used (kb): 1302936.
Average memory used (kb): N/A
Minor page faults: 383374
Major page faults: 0
Voluntary context switches: 13659