iterations/neb0_image07_iter66_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 11:48:56
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.222 0.526 0.337- 31 1.10 32 1.10 8 1.84 7 1.86
2 0.275 0.395 0.291- 34 1.10 35 1.10 36 1.10 7 1.86
3 0.145 0.454 0.239- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.654 0.646 0.475- 53 1.09 52 1.10 13 1.88 12 1.90
5 0.565 0.582 0.525- 55 1.08 57 1.09 56 1.14 12 1.88
6 0.589 0.775 0.474- 59 1.10 60 1.10 58 1.10 13 1.90
7 0.274 0.488 0.295- 18 1.65 17 1.65 2 1.86 1 1.86
8 0.175 0.535 0.257- 20 1.67 19 1.68 1 1.84 3 1.87
9 0.362 0.535 0.371- 42 1.49 43 1.49 18 1.63 25 1.75
10 0.443 0.468 0.341- 44 1.48 45 1.52 27 1.75 25 1.75
11 0.380 0.417 0.495- 46 1.47 47 1.48 26 1.73 25 1.74
12 0.613 0.578 0.443- 22 1.65 21 1.68 5 1.88 4 1.90
13 0.640 0.730 0.428- 24 1.66 23 1.67 4 1.88 6 1.90
14 0.632 0.422 0.424- 64 1.47 63 1.50 22 1.63 28 1.76
15 0.564 0.324 0.353- 65 1.50 66 1.50 30 1.73 28 1.75
16 0.559 0.368 0.549- 67 1.49 68 1.50 29 1.72 28 1.78
17 0.288 0.518 0.196- 33 0.98 7 1.65
18 0.310 0.514 0.372- 9 1.63 7 1.65
19 0.200 0.562 0.164- 40 0.97 8 1.68
20 0.140 0.595 0.287- 41 0.97 8 1.67
21 0.588 0.590 0.343- 54 0.98 12 1.68
22 0.631 0.501 0.451- 14 1.63 12 1.65
23 0.633 0.717 0.319- 61 0.97 13 1.67
24 0.684 0.780 0.439- 62 0.97 13 1.66
25 0.394 0.466 0.403- 11 1.74 9 1.75 10 1.75
26 0.353 0.458 0.582- 49 1.02 48 1.02 11 1.73
27 0.445 0.553 0.313- 51 1.01 50 1.05 10 1.75
28 0.584 0.374 0.440- 15 1.75 14 1.76 16 1.78
29 0.596 0.386 0.635- 70 1.00 69 1.00 16 1.72
30 0.597 0.260 0.314- 72 1.02 71 1.02 15 1.73
31 0.211 0.497 0.396- 1 1.10
32 0.231 0.576 0.361- 1 1.10
33 0.264 0.541 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 0.246- 2 1.10
37 0.118 0.461 0.189- 3 1.10
38 0.129 0.437 0.302- 3 1.10
39 0.167 0.414 0.216- 3 1.10
40 0.181 0.584 0.120- 19 0.97
41 0.112 0.580 0.313- 20 0.97
42 0.375 0.556 0.279- 9 1.49
43 0.368 0.593 0.432- 9 1.49
44 0.481 0.449 0.400- 10 1.48
45 0.447 0.423 0.260- 10 1.52
46 0.349 0.365 0.465- 11 1.47
47 0.421 0.387 0.534- 11 1.48
48 0.321 0.475 0.573- 26 1.02
49 0.369 0.488 0.626- 26 1.02
50 0.477 0.573 0.316- 27 1.05
51 0.424 0.588 0.338- 27 1.01
52 0.647 0.647 0.548- 4 1.10
53 0.690 0.638 0.471- 4 1.09
54 0.601 0.624 0.304- 21 0.98
55 0.574 0.598 0.592- 5 1.08
56 0.554 0.528 0.530- 5 1.14
57 0.538 0.609 0.498- 5 1.09
58 0.588 0.826 0.444- 6 1.10
59 0.590 0.783 0.546- 6 1.10
60 0.557 0.752 0.458- 6 1.10
61 0.638 0.754 0.278- 23 0.97
62 0.684 0.809 0.490- 24 0.97
63 0.640 0.417 0.326- 14 1.50
64 0.669 0.398 0.477- 14 1.47
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 1.49
68 0.542 0.298 0.559- 16 1.50
69 0.600 0.434 0.651- 29 1.00
70 0.622 0.358 0.649- 29 1.00
71 0.622 0.271 0.269- 30 1.02
72 0.607 0.220 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)
0.221708770 0.525728590 0.337279890
0.274688510 0.394848690 0.290678650
0.144580700 0.454479980 0.239368270
0.654127010 0.645687580 0.475140180
0.565490350 0.581915640 0.525411500
0.589376340 0.775314810 0.473568930
0.274375930 0.487870000 0.295182770
0.175444000 0.534608060 0.257392910
0.361992680 0.535384970 0.370686090
0.443183710 0.468119310 0.341176000
0.379925870 0.417244710 0.495436850
0.612514580 0.578432500 0.442702250
0.640073340 0.730270840 0.427861530
0.631535600 0.422310500 0.423972050
0.563665630 0.323547140 0.353489820
0.559498910 0.367828200 0.548751250
0.288210420 0.517860070 0.196364900
0.309600490 0.513683490 0.372043760
0.200094190 0.562155400 0.163942360
0.139770840 0.594520860 0.286769830
0.588483300 0.589711930 0.342589070
0.631008400 0.501176170 0.451005500
0.632822340 0.717490480 0.318873490
0.683799470 0.780310720 0.438676770
0.393564230 0.466060840 0.403064630
0.353005700 0.457954940 0.581513400
0.444824950 0.552946120 0.313107390
0.583500410 0.373645880 0.440164390
0.595593500 0.386140830 0.634703430
0.597455900 0.259819540 0.313657720
0.211078960 0.497260140 0.396456180
0.231191760 0.576005230 0.361151550
0.263960010 0.541497310 0.166397640
0.269392440 0.371712960 0.356266610
0.306451160 0.375928730 0.264041680
0.248141350 0.377614290 0.245561200
0.118045270 0.460646190 0.189365020
0.129059200 0.437495300 0.302044950
0.166842750 0.414218290 0.216420720
0.181266020 0.583810740 0.120185500
0.111790750 0.580425480 0.312647750
0.375320830 0.555909050 0.279334870
0.368457880 0.593229540 0.432433000
0.481024290 0.449094300 0.399638140
0.446561010 0.422728310 0.259900120
0.348685070 0.365021280 0.465382540
0.420818630 0.387389710 0.534358900
0.321201750 0.474575100 0.572606710
0.368999630 0.487976180 0.625995690
0.477371740 0.572503590 0.316478490
0.423838260 0.588082700 0.337709810
0.647394160 0.647320880 0.547521640
0.690195220 0.638452390 0.470920820
0.601401080 0.623831180 0.303605130
0.574219300 0.597900720 0.592100660
0.554265520 0.527736070 0.530466850
0.537510480 0.609338850 0.497509410
0.587751330 0.825789530 0.443948040
0.590198960 0.782637360 0.546240550
0.557085220 0.751951060 0.458098610
0.638123380 0.753938380 0.277529610
0.684274940 0.809383460 0.490374660
0.640045510 0.416542620 0.325695060
0.669377510 0.397616490 0.477302110
0.521876150 0.290494820 0.385584870
0.555046780 0.365747180 0.272873660
0.522527080 0.416640860 0.560014750
0.541755470 0.297959490 0.558915300
0.600016310 0.434283340 0.651177020
0.622444930 0.358461320 0.648930070
0.622182200 0.270652370 0.268852340
0.606571480 0.220431250 0.353194160
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)
0.22170877 0.52572859 0.33727989
0.27468851 0.39484869 0.29067865
0.14458070 0.45447998 0.23936827
0.65412701 0.64568758 0.47514018
0.56549035 0.58191564 0.52541150
0.58937634 0.77531481 0.47356893
0.27437593 0.48787000 0.29518277
0.17544400 0.53460806 0.25739291
0.36199268 0.53538497 0.37068609
0.44318371 0.46811931 0.34117600
0.37992587 0.41724471 0.49543685
0.61251458 0.57843250 0.44270225
0.64007334 0.73027084 0.42786153
0.63153560 0.42231050 0.42397205
0.56366563 0.32354714 0.35348982
0.55949891 0.36782820 0.54875125
0.28821042 0.51786007 0.19636490
0.30960049 0.51368349 0.37204376
0.20009419 0.56215540 0.16394236
0.13977084 0.59452086 0.28676983
0.58848330 0.58971193 0.34258907
0.63100840 0.50117617 0.45100550
0.63282234 0.71749048 0.31887349
0.68379947 0.78031072 0.43867677
0.39356423 0.46606084 0.40306463
0.35300570 0.45795494 0.58151340
0.44482495 0.55294612 0.31310739
0.58350041 0.37364588 0.44016439
0.59559350 0.38614083 0.63470343
0.59745590 0.25981954 0.31365772
0.21107896 0.49726014 0.39645618
0.23119176 0.57600523 0.36115155
0.26396001 0.54149731 0.16639764
0.26939244 0.37171296 0.35626661
0.30645116 0.37592873 0.26404168
0.24814135 0.37761429 0.24556120
0.11804527 0.46064619 0.18936502
0.12905920 0.43749530 0.30204495
0.16684275 0.41421829 0.21642072
0.18126602 0.58381074 0.12018550
0.11179075 0.58042548 0.31264775
0.37532083 0.55590905 0.27933487
0.36845788 0.59322954 0.43243300
0.48102429 0.44909430 0.39963814
0.44656101 0.42272831 0.25990012
0.34868507 0.36502128 0.46538254
0.42081863 0.38738971 0.53435890
0.32120175 0.47457510 0.57260671
0.36899963 0.48797618 0.62599569
0.47737174 0.57250359 0.31647849
0.42383826 0.58808270 0.33770981
0.64739416 0.64732088 0.54752164
0.69019522 0.63845239 0.47092082
0.60140108 0.62383118 0.30360513
0.57421930 0.59790072 0.59210066
0.55426552 0.52773607 0.53046685
0.53751048 0.60933885 0.49750941
0.58775133 0.82578953 0.44394804
0.59019896 0.78263736 0.54624055
0.55708522 0.75195106 0.45809861
0.63812338 0.75393838 0.27752961
0.68427494 0.80938346 0.49037466
0.64004551 0.41654262 0.32569506
0.66937751 0.39761649 0.47730211
0.52187615 0.29049482 0.38558487
0.55504678 0.36574718 0.27287366
0.52252708 0.41664086 0.56001475
0.54175547 0.29795949 0.55891530
0.60001631 0.43428334 0.65117702
0.62244493 0.35846132 0.64893007
0.62218220 0.27065237 0.26885234
0.60657148 0.22043125 0.35319416
position of ions in cartesian coordinates (Angst):
6.65126310 10.51457180 5.05919835
8.24065530 7.89697380 4.36017975
4.33742100 9.08959960 3.59052405
19.62381030 12.91375160 7.12710270
16.96471050 11.63831280 7.88117250
17.68129020 15.50629620 7.10353395
8.23127790 9.75740000 4.42774155
5.26332000 10.69216120 3.86089365
10.85978040 10.70769940 5.56029135
13.29551130 9.36238620 5.11764000
11.39777610 8.34489420 7.43155275
18.37543740 11.56865000 6.64053375
19.20220020 14.60541680 6.41792295
18.94606800 8.44621000 6.35958075
16.90996890 6.47094280 5.30234730
16.78496730 7.35656400 8.23126875
8.64631260 10.35720140 2.94547350
9.28801470 10.27366980 5.58065640
6.00282570 11.24310800 2.45913540
4.19312520 11.89041720 4.30154745
17.65449900 11.79423860 5.13883605
18.93025200 10.02352340 6.76508250
18.98467020 14.34980960 4.78310235
20.51398410 15.60621440 6.58015155
11.80692690 9.32121680 6.04596945
10.59017100 9.15909880 8.72270100
13.34474850 11.05892240 4.69661085
17.50501230 7.47291760 6.60246585
17.86780500 7.72281660 9.52055145
17.92367700 5.19639080 4.70486580
6.33236880 9.94520280 5.94684270
6.93575280 11.52010460 5.41727325
7.91880030 10.82994620 2.49596460
8.08177320 7.43425920 5.34399915
9.19353480 7.51857460 3.96062520
7.44424050 7.55228580 3.68341800
3.54135810 9.21292380 2.84047530
3.87177600 8.74990600 4.53067425
5.00528250 8.28436580 3.24631080
5.43798060 11.67621480 1.80278250
3.35372250 11.60850960 4.68971625
11.25962490 11.11818100 4.19002305
11.05373640 11.86459080 6.48649500
14.43072870 8.98188600 5.99457210
13.39683030 8.45456620 3.89850180
10.46055210 7.30042560 6.98073810
12.62455890 7.74779420 8.01538350
9.63605250 9.49150200 8.58910065
11.06998890 9.75952360 9.38993535
14.32115220 11.45007180 4.74717735
12.71514780 11.76165400 5.06564715
19.42182480 12.94641760 8.21282460
20.70585660 12.76904780 7.06381230
18.04203240 12.47662360 4.55407695
17.22657900 11.95801440 8.88150990
16.62796560 10.55472140 7.95700275
16.12531440 12.18677700 7.46264115
17.63253990 16.51579060 6.65922060
17.70596880 15.65274720 8.19360825
16.71255660 15.03902120 6.87147915
19.14370140 15.07876760 4.16294415
20.52824820 16.18766920 7.35561990
19.20136530 8.33085240 4.88542590
20.08132530 7.95232980 7.15953165
15.65628450 5.80989640 5.78377305
16.65140340 7.31494360 4.09310490
15.67581240 8.33281720 8.40022125
16.25266410 5.95918980 8.38372950
18.00048930 8.68566680 9.76765530
18.67334790 7.16922640 9.73395105
18.66546600 5.41304740 4.03278510
18.19714440 4.40862500 5.29791240
--------------------------------------------------------------------------------------------------------
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 563028. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7996. 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 2400
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) : 0.1448535E+04 (-0.4422883E+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 = 14980.98608408
-Hartree energ DENC = -20496.77719803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.26325221
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00364205
eigenvalues EBANDS = -1105.79114322
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.53458928 eV
energy without entropy = 1448.53094723 energy(sigma->0) = 1448.53337527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1218085E+04 (-0.1141846E+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 = 14980.98608408
-Hartree energ DENC = -20496.77719803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.26325221
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02513857
eigenvalues EBANDS = -2323.89790000
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.44932902 eV
energy without entropy = 230.42419045 energy(sigma->0) = 230.44094950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5939236E+03 (-0.5904491E+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 = 14980.98608408
-Hartree energ DENC = -20496.77719803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.26325221
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01922864
eigenvalues EBANDS = -2917.81558581
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.47426671 eV
energy without entropy = -363.49349536 energy(sigma->0) = -363.48067626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6846357E+02 (-0.6819364E+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 = 14980.98608408
-Hartree energ DENC = -20496.77719803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.26325221
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01211125
eigenvalues EBANDS = -2986.27203429
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.93783259 eV
energy without entropy = -431.94994384 energy(sigma->0) = -431.94186967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1515179E+01 (-0.1512698E+01)
number of electron 184.0000003 magnetization
augmentation part 8.2909265 magnetization
Broyden mixing:
rms(total) = 0.42672E+01 rms(broyden)= 0.42647E+01
rms(prec ) = 0.44273E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.98608408
-Hartree energ DENC = -20496.77719803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.26325221
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01211859
eigenvalues EBANDS = -2987.78722071
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.45301166 eV
energy without entropy = -433.46513026 energy(sigma->0) = -433.45705120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4594062E+02 (-0.1498301E+02)
number of electron 184.0000004 magnetization
augmentation part 6.3827999 magnetization
Broyden mixing:
rms(total) = 0.20833E+01 rms(broyden)= 0.20826E+01
rms(prec ) = 0.21212E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1482
1.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.98608408
-Hartree energ DENC = -20925.50958418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.53201479
PAW double counting = 10124.25917556 -9978.75923237
entropy T*S EENTRO = 0.03977971
eigenvalues EBANDS = -2533.30233422
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.51239105 eV
energy without entropy = -387.55217075 energy(sigma->0) = -387.52565095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3453201E+01 (-0.1241928E+01)
number of electron 184.0000003 magnetization
augmentation part 6.0954107 magnetization
Broyden mixing:
rms(total) = 0.10425E+01 rms(broyden)= 0.10423E+01
rms(prec ) = 0.10679E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2858
1.2858 1.2858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.98608408
-Hartree energ DENC = -21066.55953748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.63044875
PAW double counting = 15014.84045948 -14870.04670925
entropy T*S EENTRO = 0.04101430
eigenvalues EBANDS = -2396.19265527
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.05918978 eV
energy without entropy = -384.10020409 energy(sigma->0) = -384.07286122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1424221E+01 (-0.2477452E+00)
number of electron 184.0000004 magnetization
augmentation part 6.1884086 magnetization
Broyden mixing:
rms(total) = 0.43118E+00 rms(broyden)= 0.43112E+00
rms(prec ) = 0.44986E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4638
2.2544 1.0684 1.0684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.98608408
-Hartree energ DENC = -21140.71642412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.59371733
PAW double counting = 17226.79718388 -17082.21291200
entropy T*S EENTRO = 0.01840585
eigenvalues EBANDS = -2324.34272903
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.63496842 eV
energy without entropy = -382.65337426 energy(sigma->0) = -382.64110370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5738659E+00 (-0.6093369E-01)
number of electron 184.0000004 magnetization
augmentation part 6.1637671 magnetization
Broyden mixing:
rms(total) = 0.10143E+00 rms(broyden)= 0.10135E+00
rms(prec ) = 0.12173E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3874
2.2826 1.0277 1.0277 1.2115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.98608408
-Hartree energ DENC = -21223.30179000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.68745123
PAW double counting = 18889.65735285 -18745.37274725
entropy T*S EENTRO = 0.02863611
eigenvalues EBANDS = -2244.98779511
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.06110248 eV
energy without entropy = -382.08973859 energy(sigma->0) = -382.07064785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5503499E-01 (-0.3330597E-01)
number of electron 184.0000004 magnetization
augmentation part 6.1466129 magnetization
Broyden mixing:
rms(total) = 0.11619E+00 rms(broyden)= 0.11595E+00
rms(prec ) = 0.13343E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1878
2.2789 1.2542 0.9988 0.9988 0.4085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.98608408
-Hartree energ DENC = -21247.38516248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.34088613
PAW double counting = 18981.28603918 -18836.96890008
entropy T*S EENTRO = 0.03435567
eigenvalues EBANDS = -2221.54107560
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.00606750 eV
energy without entropy = -382.04042317 energy(sigma->0) = -382.01751939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2213205E-01 (-0.1906310E-01)
number of electron 184.0000004 magnetization
augmentation part 6.1493242 magnetization
Broyden mixing:
rms(total) = 0.71134E-01 rms(broyden)= 0.70751E-01
rms(prec ) = 0.86563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1649
2.2090 1.5063 1.0733 1.0733 0.8208 0.3068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.98608408
-Hartree energ DENC = -21252.61315188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.42438223
PAW double counting = 18979.89174796 -18835.55544903
entropy T*S EENTRO = 0.03918063
eigenvalues EBANDS = -2216.39843504
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.98393545 eV
energy without entropy = -382.02311608 energy(sigma->0) = -381.99699566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2403652E-01 (-0.1550064E-02)
number of electron 184.0000004 magnetization
augmentation part 6.1495904 magnetization
Broyden mixing:
rms(total) = 0.39567E-01 rms(broyden)= 0.39562E-01
rms(prec ) = 0.55741E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3301
2.4645 2.4645 1.0967 1.0967 0.9376 0.9376 0.3128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.98608408
-Hartree energ DENC = -21267.28496192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.65025466
PAW double counting = 18965.66143298 -18821.27145665
entropy T*S EENTRO = 0.04007382
eigenvalues EBANDS = -2201.98303150
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.95989892 eV
energy without entropy = -381.99997275 energy(sigma->0) = -381.97325686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2145902E-01 (-0.2953026E-02)
number of electron 184.0000004 magnetization
augmentation part 6.1456066 magnetization
Broyden mixing:
rms(total) = 0.38457E-01 rms(broyden)= 0.38315E-01
rms(prec ) = 0.47137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2191
2.4410 2.4410 1.1310 1.1310 1.0391 0.8077 0.4452 0.3168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.98608408
-Hartree energ DENC = -21295.65995644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11856219
PAW double counting = 18947.49716314 -18803.04196646
entropy T*S EENTRO = 0.04026679
eigenvalues EBANDS = -2174.12029880
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.93843990 eV
energy without entropy = -381.97870669 energy(sigma->0) = -381.95186217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7110710E-05 (-0.1052571E-02)
number of electron 184.0000004 magnetization
augmentation part 6.1449861 magnetization
Broyden mixing:
rms(total) = 0.17681E-01 rms(broyden)= 0.17564E-01
rms(prec ) = 0.28246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2611
2.8172 2.6061 1.1870 1.1870 1.0301 1.0301 0.7067 0.3162 0.4691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.98608408
-Hartree energ DENC = -21299.02274570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16588129
PAW double counting = 18949.19728216 -18804.74249427
entropy T*S EENTRO = 0.04006275
eigenvalues EBANDS = -2170.80422291
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.93844701 eV
energy without entropy = -381.97850976 energy(sigma->0) = -381.95180126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4339396E-02 (-0.4921875E-03)
number of electron 184.0000004 magnetization
augmentation part 6.1439090 magnetization
Broyden mixing:
rms(total) = 0.12865E-01 rms(broyden)= 0.12863E-01
rms(prec ) = 0.20289E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3244
3.3406 2.5085 1.4066 1.4066 1.0678 1.0678 1.0027 0.6775 0.3164 0.4493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.98608408
-Hartree energ DENC = -21311.71669425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31129160
PAW double counting = 18932.48379590 -18788.01073108
entropy T*S EENTRO = 0.04013501
eigenvalues EBANDS = -2158.27837327
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.94278641 eV
energy without entropy = -381.98292142 energy(sigma->0) = -381.95616475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1052864E-01 (-0.4911450E-03)
number of electron 184.0000004 magnetization
augmentation part 6.1426376 magnetization
Broyden mixing:
rms(total) = 0.10237E-01 rms(broyden)= 0.10222E-01
rms(prec ) = 0.14532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4438
4.2635 2.5323 1.8294 1.1789 1.1789 1.2107 1.2107 1.0051 0.7093 0.3165
0.4460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.98608408
-Hartree energ DENC = -21322.44489594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39979427
PAW double counting = 18917.01320976 -18772.53332272
entropy T*S EENTRO = 0.04039085
eigenvalues EBANDS = -2147.65628095
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.95331505 eV
energy without entropy = -381.99370591 energy(sigma->0) = -381.96677867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1281739E-01 (-0.4041016E-03)
number of electron 184.0000004 magnetization
augmentation part 6.1422806 magnetization
Broyden mixing:
rms(total) = 0.55442E-02 rms(broyden)= 0.55353E-02
rms(prec ) = 0.75667E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5326
5.3398 2.5108 2.4365 1.2305 1.2305 1.1429 1.1429 0.9376 0.9376 0.7186
0.3165 0.4474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.98608408
-Hartree energ DENC = -21332.15644468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44993202
PAW double counting = 18899.30652487 -18754.82084908
entropy T*S EENTRO = 0.03973116
eigenvalues EBANDS = -2138.01281641
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.96613245 eV
energy without entropy = -382.00586361 energy(sigma->0) = -381.97937617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7010393E-02 (-0.1444919E-03)
number of electron 184.0000004 magnetization
augmentation part 6.1426998 magnetization
Broyden mixing:
rms(total) = 0.63537E-02 rms(broyden)= 0.63510E-02
rms(prec ) = 0.72706E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4736
5.4134 2.5418 2.4024 1.2276 1.2276 0.9865 0.9865 1.0215 1.0215 0.8975
0.6672 0.3165 0.4472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.98608408
-Hartree energ DENC = -21335.59830607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46686208
PAW double counting = 18899.54426597 -18755.05899648
entropy T*S EENTRO = 0.03980048
eigenvalues EBANDS = -2134.59455850
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.97314284 eV
energy without entropy = -382.01294332 energy(sigma->0) = -381.98640967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.2795514E-02 (-0.1835921E-04)
number of electron 184.0000004 magnetization
augmentation part 6.1423409 magnetization
Broyden mixing:
rms(total) = 0.43746E-02 rms(broyden)= 0.43734E-02
rms(prec ) = 0.53146E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5600
5.9081 2.6163 2.5709 1.4490 1.4490 1.1514 1.1514 1.1369 1.0412 1.0412
0.8532 0.7070 0.3165 0.4472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.98608408
-Hartree energ DENC = -21336.05932118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46665984
PAW double counting = 18903.64397225 -18759.15929650
entropy T*S EENTRO = 0.03983035
eigenvalues EBANDS = -2134.13557280
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.97593835 eV
energy without entropy = -382.01576870 energy(sigma->0) = -381.98921514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7637952E-02 (-0.5174682E-04)
number of electron 184.0000004 magnetization
augmentation part 6.1422557 magnetization
Broyden mixing:
rms(total) = 0.24846E-02 rms(broyden)= 0.24811E-02
rms(prec ) = 0.31308E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6050
6.6598 2.9969 2.3613 1.7207 1.4223 1.4223 1.0424 1.0424 1.0841 1.0841
0.8830 0.8830 0.7094 0.3165 0.4471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.98608408
-Hartree energ DENC = -21337.41001255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46010432
PAW double counting = 18912.99273014 -18768.50783068
entropy T*S EENTRO = 0.03994707
eigenvalues EBANDS = -2132.78630429
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.98357631 eV
energy without entropy = -382.02352337 energy(sigma->0) = -381.99689200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3698631E-02 (-0.1632103E-04)
number of electron 184.0000004 magnetization
augmentation part 6.1421363 magnetization
Broyden mixing:
rms(total) = 0.21903E-02 rms(broyden)= 0.21875E-02
rms(prec ) = 0.25240E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6561
7.1403 3.3014 2.2897 2.2897 1.1692 1.1692 1.2964 1.2964 1.1368 1.1368
0.9649 0.9649 0.8712 0.7077 0.3165 0.4471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.98608408
-Hartree energ DENC = -21338.05870864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45432651
PAW double counting = 18914.79384527 -18770.30820653
entropy T*S EENTRO = 0.03988983
eigenvalues EBANDS = -2132.13621105
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.98727494 eV
energy without entropy = -382.02716477 energy(sigma->0) = -382.00057155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2067536E-02 (-0.1064887E-04)
number of electron 184.0000004 magnetization
augmentation part 6.1421688 magnetization
Broyden mixing:
rms(total) = 0.10549E-02 rms(broyden)= 0.10544E-02
rms(prec ) = 0.13470E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6688
7.3390 3.7657 2.1776 2.1776 1.2309 1.2309 1.1570 1.1570 1.3107 1.3107
1.0628 1.0628 1.0620 0.8538 0.7068 0.3165 0.4471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.98608408
-Hartree energ DENC = -21338.25872582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44841037
PAW double counting = 18912.89168850 -18768.40570863
entropy T*S EENTRO = 0.03988950
eigenvalues EBANDS = -2131.93268608
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.98934247 eV
energy without entropy = -382.02923197 energy(sigma->0) = -382.00263897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1287616E-02 (-0.4985747E-05)
number of electron 184.0000004 magnetization
augmentation part 6.1421241 magnetization
Broyden mixing:
rms(total) = 0.60479E-03 rms(broyden)= 0.60359E-03
rms(prec ) = 0.81999E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7100
7.8160 4.1882 2.3782 2.3782 1.1930 1.1930 1.2993 1.2993 1.3346 1.3346
1.0199 1.0199 0.9977 0.9977 0.8611 0.7067 0.3165 0.4471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.98608408
-Hartree energ DENC = -21338.38406984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44652626
PAW double counting = 18913.21559286 -18768.73006943
entropy T*S EENTRO = 0.03986451
eigenvalues EBANDS = -2131.80626413
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.99063009 eV
energy without entropy = -382.03049460 energy(sigma->0) = -382.00391826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.7506289E-03 (-0.2345765E-05)
number of electron 184.0000004 magnetization
augmentation part 6.1421505 magnetization
Broyden mixing:
rms(total) = 0.43385E-03 rms(broyden)= 0.43327E-03
rms(prec ) = 0.57306E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7608
8.1263 4.7554 2.5863 2.5863 1.5904 1.5904 1.2834 1.2834 1.0695 1.0695
1.1276 1.1276 1.0477 0.9466 0.9466 0.8459 0.7080 0.3165 0.4471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.98608408
-Hartree energ DENC = -21338.47130358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44529066
PAW double counting = 18913.08801299 -18768.60228402
entropy T*S EENTRO = 0.03988198
eigenvalues EBANDS = -2131.71876843
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.99138072 eV
energy without entropy = -382.03126270 energy(sigma->0) = -382.00467471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.4887649E-03 (-0.1866564E-05)
number of electron 184.0000004 magnetization
augmentation part 6.1421553 magnetization
Broyden mixing:
rms(total) = 0.28789E-03 rms(broyden)= 0.28738E-03
rms(prec ) = 0.36763E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7991
8.3632 5.2802 2.9729 2.4968 1.9675 1.3644 1.3644 1.1163 1.1163 0.3165
1.3008 1.3008 1.1057 1.1057 0.4471 0.9652 0.9652 0.7077 0.8624 0.8624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.98608408
-Hartree energ DENC = -21338.50343717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44469749
PAW double counting = 18912.84757643 -18768.36175434
entropy T*S EENTRO = 0.03987670
eigenvalues EBANDS = -2131.68661828
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.99186948 eV
energy without entropy = -382.03174618 energy(sigma->0) = -382.00516172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2130658E-03 (-0.7192341E-06)
number of electron 184.0000004 magnetization
augmentation part 6.1421287 magnetization
Broyden mixing:
rms(total) = 0.20172E-03 rms(broyden)= 0.20151E-03
rms(prec ) = 0.24766E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8118
8.4549 5.5623 3.0244 2.5501 1.8589 1.3521 1.3521 1.6154 1.3883 1.3883
1.0752 1.0752 0.3165 0.4471 1.1038 1.1038 0.7079 0.9305 0.9305 0.9767
0.8334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.98608408
-Hartree energ DENC = -21338.53734804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44524688
PAW double counting = 18912.58326275 -18768.09758402
entropy T*S EENTRO = 0.03988571
eigenvalues EBANDS = -2131.65333551
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.99208255 eV
energy without entropy = -382.03196826 energy(sigma->0) = -382.00537779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8662608E-04 (-0.2926266E-06)
number of electron 184.0000004 magnetization
augmentation part 6.1421115 magnetization
Broyden mixing:
rms(total) = 0.16543E-03 rms(broyden)= 0.16527E-03
rms(prec ) = 0.19406E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8373
8.6006 5.9070 3.3483 2.4405 2.3537 1.9609 1.3646 1.3646 1.0882 1.0882
0.3165 0.4471 1.2513 1.2513 1.1248 1.1248 0.7079 0.9436 0.9436 0.9986
0.9758 0.8184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.98608408
-Hartree energ DENC = -21338.55154748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44516022
PAW double counting = 18912.42987061 -18767.94425812
entropy T*S EENTRO = 0.03988211
eigenvalues EBANDS = -2131.63906619
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.99216918 eV
energy without entropy = -382.03205129 energy(sigma->0) = -382.00546321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4835198E-04 (-0.1934795E-06)
number of electron 184.0000004 magnetization
augmentation part 6.1421097 magnetization
Broyden mixing:
rms(total) = 0.10466E-03 rms(broyden)= 0.10447E-03
rms(prec ) = 0.12139E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8496
8.6734 6.1544 3.6595 2.6331 2.4064 1.3953 1.3953 1.5631 1.5631 1.1018
1.1018 1.2263 1.2263 0.3165 0.4471 1.1796 1.0855 1.0855 0.9398 0.9398
0.7077 0.8843 0.8549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.98608408
-Hartree energ DENC = -21338.56449334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44519970
PAW double counting = 18912.41350845 -18767.92788222
entropy T*S EENTRO = 0.03987414
eigenvalues EBANDS = -2131.62621393
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.99221753 eV
energy without entropy = -382.03209167 energy(sigma->0) = -382.00550891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1937842E-04 (-0.1069959E-06)
number of electron 184.0000004 magnetization
augmentation part 6.1421225 magnetization
Broyden mixing:
rms(total) = 0.63209E-04 rms(broyden)= 0.63113E-04
rms(prec ) = 0.76196E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8754
8.7606 6.4270 4.0888 2.5530 2.4859 1.8985 1.8985 1.3550 1.3550 1.1022
1.1022 0.3165 1.1654 1.1654 0.4471 1.1936 1.1936 1.0630 1.0630 0.7078
1.0109 0.9097 0.9097 0.8358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.98608408
-Hartree energ DENC = -21338.56708131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44511716
PAW double counting = 18912.42097905 -18767.93531013
entropy T*S EENTRO = 0.03987492
eigenvalues EBANDS = -2131.62360628
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.99223691 eV
energy without entropy = -382.03211183 energy(sigma->0) = -382.00552855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1567470E-04 (-0.6450320E-07)
number of electron 184.0000004 magnetization
augmentation part 6.1421281 magnetization
Broyden mixing:
rms(total) = 0.46857E-04 rms(broyden)= 0.46814E-04
rms(prec ) = 0.53773E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8769
8.7979 6.8051 4.3839 2.7675 2.4758 2.0052 1.3338 1.3338 1.5244 1.3451
1.3451 1.1386 1.1386 1.1554 1.1554 0.3165 0.4471 1.0581 1.0581 1.0469
0.7078 0.9284 0.9284 0.8815 0.8435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.98608408
-Hartree energ DENC = -21338.56997685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44509225
PAW double counting = 18912.43189026 -18767.94618952
entropy T*S EENTRO = 0.03987686
eigenvalues EBANDS = -2131.62073526
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.99225258 eV
energy without entropy = -382.03212944 energy(sigma->0) = -382.00554487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4968988E-05 (-0.2559582E-07)
number of electron 184.0000004 magnetization
augmentation part 6.1421281 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.98608408
-Hartree energ DENC = -21338.57169653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44510220
PAW double counting = 18912.45561015 -18767.96992041
entropy T*S EENTRO = 0.03987633
eigenvalues EBANDS = -2131.61901897
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.99225755 eV
energy without entropy = -382.03213388 energy(sigma->0) = -382.00554966
--------------------------------------------------------------------------------------------------------
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 -57.4371 2 -57.4119 3 -57.9255 4 -57.8240 5 -57.4294
6 -57.9587 7 -92.9746 8 -93.4029 9 -92.9807 10 -92.9968
11 -92.6725 12 -93.3540 13 -93.6426 14 -93.1506 15 -92.7429
16 -92.9538 17 -79.4166 18 -79.6592 19 -80.3866 20 -80.1758
21 -79.6690 22 -79.9415 23 -80.4268 24 -80.3127 25 -71.7535
26 -72.1821 27 -72.3045 28 -71.9886 29 -72.4505 30 -72.0927
31 -41.6608 32 -41.5300 33 -43.5014 34 -41.2061 35 -41.1714
36 -41.2766 37 -41.7260 38 -41.7645 39 -41.6962 40 -44.7356
41 -44.6564 42 -39.7961 43 -39.9606 44 -39.8647 45 -39.7866
46 -39.5930 47 -39.8074 48 -42.8443 49 -42.8803 50 -42.5357
51 -43.3479 52 -41.8828 53 -41.8366 54 -43.7436 55 -41.5125
56 -40.9697 57 -41.3400 58 -41.7107 59 -41.7393 60 -41.6515
61 -44.7781 62 -44.7634 63 -39.7993 64 -39.8792 65 -39.7685
66 -39.6580 67 -39.8702 68 -39.8761 69 -43.3039 70 -43.3316
71 -42.7577 72 -42.7908
E-fermi : -5.0430 XC(G=0): -1.0255 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0341 2.00000
2 -24.9605 2.00000
3 -24.5236 2.00000
4 -24.4187 2.00000
5 -24.2475 2.00000
6 -24.1329 2.00000
7 -23.7651 2.00000
8 -23.6162 2.00000
9 -20.6981 2.00000
10 -20.6919 2.00000
11 -20.2759 2.00000
12 -20.2086 2.00000
13 -19.5130 2.00000
14 -19.3321 2.00000
15 -17.2647 2.00000
16 -17.2089 2.00000
17 -16.7860 2.00000
18 -16.6807 2.00000
19 -16.3012 2.00000
20 -16.2728 2.00000
21 -13.7596 2.00000
22 -13.5642 2.00000
23 -13.4974 2.00000
24 -13.2319 2.00000
25 -12.8687 2.00000
26 -12.7893 2.00000
27 -12.5462 2.00000
28 -12.4978 2.00000
29 -12.3439 2.00000
30 -12.3279 2.00000
31 -11.8330 2.00000
32 -11.7017 2.00000
33 -11.6256 2.00000
34 -11.4487 2.00000
35 -11.2208 2.00000
36 -11.1951 2.00000
37 -10.5748 2.00000
38 -10.2944 2.00000
39 -10.2478 2.00000
40 -10.1176 2.00000
41 -10.0172 2.00000
42 -9.9067 2.00000
43 -9.7526 2.00000
44 -9.7497 2.00000
45 -9.6238 2.00000
46 -9.5497 2.00000
47 -9.5239 2.00000
48 -9.4520 2.00000
49 -9.3841 2.00000
50 -9.2419 2.00000
51 -9.1990 2.00000
52 -9.1371 2.00000
53 -9.1201 2.00000
54 -9.0481 2.00000
55 -8.9967 2.00000
56 -8.9296 2.00000
57 -8.8282 2.00000
58 -8.8127 2.00000
59 -8.6342 2.00000
60 -8.6088 2.00000
61 -8.5171 2.00000
62 -8.3032 2.00000
63 -8.2007 2.00000
64 -8.1732 2.00000
65 -8.1576 2.00000
66 -8.1173 2.00000
67 -7.9810 2.00000
68 -7.8676 2.00000
69 -7.8654 2.00000
70 -7.7514 2.00000
71 -7.6241 2.00000
72 -7.5375 2.00000
73 -7.4821 2.00000
74 -7.3548 2.00000
75 -7.2333 2.00000
76 -7.2242 2.00000
77 -7.0529 2.00000
78 -7.0054 2.00000
79 -6.9311 2.00000
80 -6.7935 2.00000
81 -6.7491 2.00000
82 -6.7132 2.00000
83 -6.5678 2.00000
84 -6.5556 2.00000
85 -6.1424 2.00000
86 -6.0133 2.00000
87 -5.9404 2.00000
88 -5.5764 2.00106
89 -5.5610 2.00153
90 -5.2671 2.06707
91 -5.2351 2.04107
92 -5.1747 1.88927
93 -0.8393 -0.00000
94 -0.7336 -0.00000
95 -0.4338 -0.00000
96 -0.2683 -0.00000
97 -0.2480 -0.00000
98 -0.1442 -0.00000
99 -0.1032 -0.00000
100 -0.0082 -0.00000
101 0.1322 -0.00000
102 0.1769 -0.00000
103 0.2490 -0.00000
104 0.2788 -0.00000
105 0.3570 0.00000
106 0.4116 0.00000
107 0.4672 0.00000
108 0.5147 0.00000
109 0.5503 0.00000
110 0.5612 0.00000
111 0.5812 0.00000
112 0.6854 0.00000
113 0.6959 0.00000
114 0.7121 0.00000
115 0.7498 0.00000
116 0.7936 0.00000
117 0.7996 0.00000
118 0.8333 0.00000
119 0.8413 0.00000
120 0.8664 0.00000
121 0.8950 0.00000
122 0.9061 0.00000
123 0.9682 0.00000
124 0.9988 0.00000
125 1.0224 0.00000
126 1.0780 0.00000
127 1.0899 0.00000
128 1.0989 0.00000
129 1.1386 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
10.172 13.526 0.001 0.003 -0.001 -0.003 -0.010 0.002
13.526 17.985 0.001 0.004 -0.001 -0.005 -0.013 0.003
0.001 0.001 -4.308 0.002 -0.003 8.429 -0.003 0.005
0.003 0.004 0.002 -4.306 0.001 -0.003 8.425 -0.001
-0.001 -0.001 -0.003 0.001 -4.301 0.005 -0.001 8.416
-0.003 -0.005 8.429 -0.003 0.005 -18.626 0.005 -0.010
-0.010 -0.013 -0.003 8.425 -0.001 0.005 -18.619 0.003
0.002 0.003 0.005 -0.001 8.416 -0.010 0.003 -18.601
total augmentation occupancy for first ion, spin component: 1
7.398 -3.157 0.084 0.182 -0.011 0.012 0.029 -0.001
-3.157 1.375 -0.064 -0.146 0.019 -0.007 -0.016 0.001
0.084 -0.064 1.594 -0.004 -0.009 0.138 -0.003 0.006
0.182 -0.146 -0.004 1.598 0.012 -0.003 0.134 -0.001
-0.011 0.019 -0.009 0.012 1.640 0.005 -0.001 0.127
0.012 -0.007 0.138 -0.003 0.005 0.012 -0.001 0.001
0.029 -0.016 -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 4589.44654 4496.28976 5895.23742 531.81639 -547.84823 1174.83223
Hartree 6558.18149 6614.02510 8166.36888 495.63029 -459.93759 1128.48246
E(xc) -723.64557 -724.33968 -724.28841 0.09841 -0.39840 -0.16533
Local -13123.23380-13100.38556-16043.49671 -1031.45369 983.17941 -2301.68571
n-local -65.68440 -61.33526 -65.08377 -1.40552 1.31185 0.89798
augment 10.69885 10.43276 9.89507 -0.10519 1.49013 -0.35821
Kinetic 2738.57752 2740.33266 2735.46376 5.47254 22.18248 -1.59600
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8966225 -12.2174822 -13.1410370 0.0532200 -0.0203545 0.4074236
in kB -0.5156559 -2.1749526 -2.3393635 0.0094742 -0.0036235 0.0725294
external PRESSURE = -1.6766573 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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-.369E+02 -.821E+02 -.797E+02 0.372E+02 0.872E+02 0.863E+02 -.350E+00 -.507E+01 -.656E+01 -.910E-05 0.203E-05 0.653E-04
-.444E+02 0.145E+02 0.537E+02 0.450E+02 -.147E+02 -.566E+02 -.510E+00 0.186E+00 0.298E+01 0.236E-04 0.195E-06 -.545E-05
-.716E+02 0.306E+02 -.182E+02 0.743E+02 -.319E+02 0.200E+02 -.246E+01 0.101E+01 -.174E+01 0.969E-05 -.796E-05 -.807E-05
0.350E+02 0.456E+02 0.659E+00 -.375E+02 -.468E+02 0.334E+00 0.258E+01 0.139E+01 -.906E+00 -.636E-06 -.147E-04 0.182E-05
0.478E+01 0.104E+01 0.532E+02 -.533E+01 0.657E+00 -.556E+02 0.551E+00 -.171E+01 0.248E+01 0.153E-04 -.940E-05 0.453E-06
0.330E+02 -.238E+01 -.293E+02 -.354E+02 0.446E+01 0.296E+02 0.236E+01 -.201E+01 -.364E+00 0.767E-05 -.102E-04 0.109E-05
0.162E+02 0.583E+02 -.245E+02 -.171E+02 -.610E+02 0.248E+02 0.112E+01 0.280E+01 -.328E+00 0.790E-05 -.420E-05 -.131E-04
-.257E+02 -.570E+02 -.578E+02 0.267E+02 0.648E+02 0.600E+02 -.920E+00 -.724E+01 -.192E+01 0.808E-05 -.892E-05 -.938E-05
-.787E+02 0.578E+02 -.464E+02 0.854E+02 -.624E+02 0.482E+02 -.607E+01 0.425E+01 -.170E+01 0.543E-05 0.119E-05 -.195E-04
-.702E+02 0.123E+02 0.653E+02 0.750E+02 -.109E+02 -.698E+02 -.501E+01 -.146E+01 0.470E+01 -.293E-04 0.179E-04 0.418E-04
-.342E+02 0.848E+02 -.302E+02 0.359E+02 -.901E+02 0.341E+02 -.180E+01 0.547E+01 -.402E+01 -.198E-04 0.625E-04 -.115E-04
-----------------------------------------------------------------------------------------------
0.311E+02 -.459E+02 -.269E+02 -.448E-12 0.199E-12 0.121E-12 -.312E+02 0.459E+02 0.269E+02 0.491E-03 -.181E-02 0.499E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.65126 10.51457 5.05920 -0.268354 0.018842 -0.045187
8.24066 7.89697 4.36018 -0.066661 -0.070238 -0.060023
4.33742 9.08960 3.59052 -0.062947 -0.013904 -0.034241
19.62381 12.91375 7.12710 -0.756723 0.015969 0.133027
16.96471 11.63831 7.88117 -0.085575 -1.634987 -0.607044
17.68129 15.50630 7.10353 0.055119 0.015118 0.010309
8.23128 9.75740 4.42774 -0.075985 -0.044386 0.111251
5.26332 10.69216 3.86089 -0.062401 0.029079 -0.031290
10.85978 10.70770 5.56029 -0.427545 -0.581036 0.243237
13.29551 9.36239 5.11764 -0.486176 0.182371 0.459837
11.39778 8.34489 7.43155 -0.145649 0.148951 0.047063
18.37544 11.56865 6.64053 -0.643488 0.150115 -0.095691
19.20220 14.60542 6.41792 -0.352236 -0.026554 0.073606
18.94607 8.44621 6.35958 -0.144033 -0.605083 -0.545886
16.90997 6.47094 5.30235 -0.000706 -0.268728 -0.546173
16.78497 7.35656 8.23127 0.086151 -0.231486 -0.395679
8.64631 10.35720 2.94547 0.061722 -0.028758 0.048870
9.28801 10.27367 5.58066 -0.049043 0.033329 0.198869
6.00283 11.24311 2.45914 -0.014102 -0.059234 0.097964
4.19313 11.89042 4.30155 -0.002372 0.053203 -0.093499
17.65450 11.79424 5.13884 0.473602 -0.017066 0.312591
18.93025 10.02352 6.76508 0.058628 0.553684 0.015198
18.98467 14.34981 4.78310 0.144658 -0.106012 -0.114122
20.51398 15.60621 6.58015 0.190278 0.200203 -0.008526
11.80693 9.32122 6.04597 0.406081 0.126877 -0.451607
10.59017 9.15910 8.72270 -0.133705 0.151538 -0.019257
13.34475 11.05892 4.69661 3.040402 0.346695 -0.361734
17.50501 7.47292 6.60247 0.115818 0.429524 0.893013
17.86780 7.72282 9.52055 -0.671427 -0.169298 -0.393838
17.92368 5.19639 4.70487 0.187883 0.010245 0.040876
6.33237 9.94520 5.94684 -0.072512 -0.009950 0.016013
6.93575 11.52010 5.41727 -0.028934 -0.031325 -0.035501
7.91880 10.82995 2.49596 -0.092210 0.062108 -0.059530
8.08177 7.43426 5.34400 -0.009630 0.016090 0.042018
9.19353 7.51857 3.96063 0.017169 0.048604 0.001551
7.44424 7.55229 3.68342 -0.013139 -0.075230 -0.017627
3.54136 9.21292 2.84048 -0.022300 -0.045806 -0.005308
3.87178 8.74991 4.53067 -0.006457 -0.003943 -0.040921
5.00528 8.28437 3.24631 -0.011956 0.048056 -0.001055
5.43798 11.67621 1.80278 -0.056072 0.055502 -0.083323
3.35372 11.60851 4.68972 -0.127750 -0.001887 0.046662
11.25962 11.11818 4.19002 -0.641109 -0.089209 -0.067711
11.05374 11.86459 6.48650 -0.057734 0.034821 0.060198
14.43073 8.98189 5.99457 0.234485 -0.048227 0.062977
13.39683 8.45457 3.89850 -0.236918 0.361357 0.290627
10.46055 7.30043 6.98074 -0.206767 -0.293122 -0.010068
12.62456 7.74779 8.01538 0.188877 -0.016183 -0.077939
9.63605 9.49150 8.58910 0.021429 -0.070373 -0.017681
11.06999 9.75952 9.38994 0.108789 -0.061164 -0.081290
14.32115 11.45007 4.74718 -0.889491 -0.312450 -0.198986
12.71515 11.76165 5.06565 0.232291 0.125637 0.055005
19.42182 12.94642 8.21282 0.052960 0.185114 0.087286
20.70586 12.76905 7.06381 0.135398 -0.250718 -0.438845
18.04203 12.47662 4.55408 0.027636 -0.022656 0.201599
17.22658 11.95801 8.88151 0.043512 0.312204 0.414699
16.62797 10.55472 7.95700 0.092346 0.963859 0.042678
16.12531 12.18678 7.46264 -0.317793 0.372439 0.123187
17.63254 16.51579 6.65922 0.117505 -0.035885 -0.043072
17.70597 15.65275 8.19361 0.094976 -0.068526 0.069524
16.71256 15.03902 6.87148 0.120455 -0.217425 -0.049196
19.14370 15.07877 4.16294 -0.006858 0.031440 0.085332
20.52825 16.18767 7.35562 0.032840 0.053713 -0.029420
19.20137 8.33085 4.88543 0.095875 -0.026327 0.083078
20.08133 7.95233 7.15953 0.201388 -0.300637 0.098592
15.65628 5.80990 5.78377 0.072398 0.130622 0.086671
16.65140 7.31494 4.09310 0.007348 -0.012185 0.120041
15.67581 8.33282 8.40022 -0.042357 0.072031 -0.048854
16.25266 5.95919 8.38373 0.135451 0.160837 -0.014741
18.00049 8.68567 9.76766 0.124319 0.579414 0.244084
18.67335 7.16923 9.73395 0.585721 -0.388800 0.127815
18.66547 5.41305 4.03279 -0.200300 -0.040059 0.208533
18.19714 4.40862 5.29791 -0.074095 0.199262 -0.129017
-----------------------------------------------------------------------------------
total drift: -0.006678 -0.034226 0.022940
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -381.9922575499 eV
energy without entropy= -382.0321338829 energy(sigma->0) = -382.00554966
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.507 0.013 2.193
2 0.672 1.508 0.017 2.197
3 0.672 1.504 0.017 2.193
4 0.671 1.482 0.013 2.167
5 0.672 1.503 0.017 2.193
6 0.671 1.496 0.017 2.184
7 0.672 0.975 0.341 1.988
8 0.674 0.967 0.321 1.962
9 0.683 0.983 0.284 1.950
10 0.680 0.964 0.228 1.871
11 0.679 0.987 0.241 1.907
12 0.663 0.940 0.320 1.924
13 0.670 0.951 0.317 1.938
14 0.673 0.966 0.279 1.918
15 0.677 0.976 0.236 1.890
16 0.679 0.971 0.228 1.878
17 1.244 2.952 0.010 4.206
18 1.241 2.976 0.006 4.223
19 1.242 2.952 0.010 4.204
20 1.245 2.945 0.011 4.201
21 1.244 2.938 0.010 4.192
22 1.235 2.983 0.005 4.223
23 1.241 2.955 0.010 4.205
24 1.245 2.948 0.011 4.204
25 0.970 2.203 0.006 3.179
26 0.963 2.233 0.014 3.210
27 0.972 2.210 0.014 3.196
28 0.974 2.181 0.006 3.161
29 0.962 2.255 0.014 3.231
30 0.963 2.225 0.014 3.202
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 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 0.155 0.006 0.000 0.161
41 0.156 0.006 0.000 0.162
42 0.153 0.001 0.000 0.154
43 0.152 0.001 0.000 0.153
44 0.153 0.001 0.000 0.153
45 0.147 0.001 0.000 0.148
46 0.155 0.001 0.000 0.155
47 0.152 0.001 0.000 0.153
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 0.157
51 0.162 0.004 0.000 0.167
52 0.160 0.002 0.000 0.162
53 0.160 0.002 0.000 0.162
54 0.149 0.006 0.000 0.156
55 0.166 0.002 0.000 0.168
56 0.155 0.002 0.000 0.157
57 0.164 0.002 0.000 0.167
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 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.155 0.001 0.000 0.155
65 0.151 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 0.150 0.001 0.000 0.151
69 0.165 0.004 0.000 0.169
70 0.165 0.004 0.000 0.170
71 0.159 0.004 0.000 0.163
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.12 55.74 3.04 91.91
total amount of memory used by VASP MPI-rank0 563028. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7996. 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): 673.765
User time (sec): 598.932
System time (sec): 74.833
Elapsed time (sec): 675.144
Maximum memory used (kb): 1294712.
Average memory used (kb): N/A
Minor page faults: 381722
Major page faults: 0
Voluntary context switches: 12708