iterations/neb0_image08_iter44_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 07:24:27
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 0.224 0.525 0.341- 31 1.10 32 1.11 8 1.85 7 1.88
2 0.276 0.395 0.293- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.146 0.454 0.242- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.649 0.645 0.472- 53 1.09 52 1.12 12 1.76 13 1.87
5 0.565 0.589 0.521- 55 1.14 57 1.22 12 1.86
6 0.586 0.777 0.471- 59 1.10 60 1.10 58 1.11 13 1.90
7 0.278 0.488 0.299- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.178 0.534 0.260- 20 1.66 19 1.68 1 1.85 3 1.87
9 0.368 0.538 0.373- 42 1.47 43 1.51 18 1.65 25 1.75
10 0.446 0.465 0.347- 45 1.48 44 1.61 25 1.74 27 2.06
11 0.383 0.419 0.502- 47 1.50 46 1.51 26 1.73 25 1.73
12 0.611 0.582 0.438- 22 1.65 21 1.72 4 1.76 5 1.86
13 0.636 0.730 0.425- 24 1.66 23 1.68 4 1.87 6 1.90
14 0.628 0.423 0.421- 64 1.48 63 1.51 22 1.63 28 1.75
15 0.562 0.323 0.351- 65 1.49 66 1.50 28 1.73 30 1.74
16 0.557 0.368 0.547- 67 1.49 68 1.50 29 1.69 28 1.79
17 0.291 0.520 0.200- 33 0.98 7 1.65
18 0.316 0.511 0.372- 7 1.65 9 1.65
19 0.202 0.561 0.166- 40 0.97 8 1.68
20 0.142 0.594 0.288- 41 0.97 8 1.66
21 0.589 0.588 0.332- 54 1.00 12 1.72
22 0.622 0.502 0.447- 14 1.63 12 1.65
23 0.630 0.716 0.316- 61 0.97 13 1.68
24 0.682 0.774 0.440- 62 0.96 13 1.66
25 0.398 0.469 0.413- 11 1.73 10 1.74 9 1.75
26 0.354 0.457 0.588- 48 1.01 49 1.01 11 1.73
27 0.439 0.564 0.313- 51 1.13 10 2.06
28 0.581 0.372 0.438- 15 1.73 14 1.75 16 1.79
29 0.593 0.387 0.630- 69 1.02 70 1.02 16 1.69
30 0.596 0.259 0.311- 72 1.01 71 1.01 15 1.74
31 0.213 0.497 0.399- 1 1.10
32 0.233 0.576 0.365- 1 1.11
33 0.266 0.541 0.170- 17 0.98
34 0.271 0.371 0.358- 2 1.10
35 0.308 0.375 0.266- 2 1.10
36 0.250 0.378 0.248- 2 1.10
37 0.120 0.461 0.192- 3 1.10
38 0.131 0.437 0.305- 3 1.10
39 0.168 0.414 0.219- 3 1.10
40 0.183 0.583 0.123- 19 0.97
41 0.114 0.581 0.314- 20 0.97
42 0.384 0.557 0.284- 9 1.47
43 0.369 0.596 0.437- 9 1.51
44 0.482 0.436 0.416- 10 1.61
45 0.456 0.433 0.260- 10 1.48
46 0.351 0.368 0.462- 11 1.51
47 0.424 0.386 0.539- 11 1.50
48 0.323 0.475 0.575- 26 1.01
49 0.370 0.489 0.630- 26 1.01
50 0.485 0.561 0.319-
51 0.423 0.587 0.374- 27 1.13
52 0.636 0.643 0.542- 4 1.12
53 0.683 0.630 0.463- 4 1.09
54 0.603 0.625 0.295- 21 1.00
55 0.561 0.591 0.596- 5 1.14
56 0.568 0.525 0.498-
57 0.536 0.620 0.481- 5 1.22
58 0.585 0.828 0.441- 6 1.11
59 0.588 0.783 0.544- 6 1.10
60 0.554 0.754 0.456- 6 1.10
61 0.637 0.754 0.277- 23 0.97
62 0.682 0.806 0.488- 24 0.96
63 0.638 0.419 0.322- 14 1.51
64 0.667 0.403 0.476- 14 1.48
65 0.520 0.291 0.383- 15 1.49
66 0.553 0.366 0.271- 15 1.50
67 0.521 0.418 0.558- 16 1.49
68 0.539 0.298 0.557- 16 1.50
69 0.598 0.435 0.647- 29 1.02
70 0.620 0.358 0.646- 29 1.02
71 0.621 0.271 0.268- 30 1.01
72 0.606 0.222 0.352- 30 1.01
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)
0.224240280 0.525244730 0.340867910
0.276416600 0.394730740 0.292729110
0.146265590 0.454052690 0.242295700
0.648563120 0.644786510 0.471869220
0.564832920 0.589488890 0.520745230
0.586254850 0.777127000 0.470933430
0.277699210 0.487952320 0.298995100
0.177878250 0.533708530 0.260017100
0.368014490 0.537502930 0.373310360
0.445779980 0.464511160 0.346836530
0.382511460 0.418647600 0.501687780
0.610829950 0.582247330 0.438036360
0.635955270 0.729519980 0.425371070
0.627682820 0.422870980 0.421023150
0.561901680 0.322536050 0.350623460
0.557114820 0.368093490 0.546590900
0.290514840 0.519512370 0.200471710
0.315991220 0.510986630 0.371568030
0.202411540 0.560846660 0.166416860
0.142404350 0.593972330 0.288240770
0.589050300 0.588352110 0.332026990
0.621882980 0.501588130 0.447172630
0.630325270 0.716426510 0.315551390
0.682377240 0.773748230 0.439977210
0.398484140 0.469168640 0.413324050
0.354218430 0.457425580 0.587815350
0.438805720 0.563734870 0.312677750
0.581178660 0.371699940 0.437571390
0.592912920 0.386749050 0.630231530
0.596161800 0.259122700 0.310824750
0.212856130 0.496622530 0.399479460
0.232667770 0.575997470 0.364808660
0.265503050 0.541400140 0.170095080
0.271116490 0.371444210 0.358203560
0.308048690 0.375431560 0.266057720
0.249643920 0.378027620 0.247908570
0.119738830 0.460524160 0.192369630
0.130623430 0.436693910 0.304665410
0.168391920 0.413819600 0.218944020
0.183382310 0.582853100 0.122819070
0.113939300 0.581307940 0.313894640
0.383676750 0.556629500 0.283938210
0.369295640 0.595918910 0.436658120
0.482176910 0.436077140 0.415634940
0.456127240 0.432921920 0.260337130
0.351310880 0.367752050 0.462021190
0.423677550 0.386034070 0.538620680
0.323181480 0.474973660 0.574981180
0.370357270 0.488897280 0.629920520
0.485213770 0.561433740 0.318617410
0.423168280 0.586728050 0.373929530
0.635598360 0.642761990 0.542171310
0.683436950 0.630333410 0.463188760
0.602617140 0.624758840 0.295210410
0.561356710 0.591124160 0.596124290
0.567787040 0.525440520 0.498323990
0.535693590 0.620124000 0.480708630
0.585230480 0.827756740 0.441431260
0.588016410 0.783338110 0.543864550
0.553855000 0.753717770 0.455850220
0.636842420 0.753779490 0.276538070
0.681787090 0.806148400 0.487583080
0.638118720 0.418504190 0.322423650
0.666712570 0.402668470 0.475500110
0.519937710 0.290612060 0.382953290
0.553382650 0.365846330 0.270823150
0.520615320 0.417972570 0.558091110
0.539297250 0.298321460 0.556661250
0.598083350 0.435436730 0.647169780
0.619960160 0.358100030 0.646212790
0.620849000 0.271053660 0.267520730
0.605741560 0.221660720 0.351750120
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)
0.22424028 0.52524473 0.34086791
0.27641660 0.39473074 0.29272911
0.14626559 0.45405269 0.24229570
0.64856312 0.64478651 0.47186922
0.56483292 0.58948889 0.52074523
0.58625485 0.77712700 0.47093343
0.27769921 0.48795232 0.29899510
0.17787825 0.53370853 0.26001710
0.36801449 0.53750293 0.37331036
0.44577998 0.46451116 0.34683653
0.38251146 0.41864760 0.50168778
0.61082995 0.58224733 0.43803636
0.63595527 0.72951998 0.42537107
0.62768282 0.42287098 0.42102315
0.56190168 0.32253605 0.35062346
0.55711482 0.36809349 0.54659090
0.29051484 0.51951237 0.20047171
0.31599122 0.51098663 0.37156803
0.20241154 0.56084666 0.16641686
0.14240435 0.59397233 0.28824077
0.58905030 0.58835211 0.33202699
0.62188298 0.50158813 0.44717263
0.63032527 0.71642651 0.31555139
0.68237724 0.77374823 0.43997721
0.39848414 0.46916864 0.41332405
0.35421843 0.45742558 0.58781535
0.43880572 0.56373487 0.31267775
0.58117866 0.37169994 0.43757139
0.59291292 0.38674905 0.63023153
0.59616180 0.25912270 0.31082475
0.21285613 0.49662253 0.39947946
0.23266777 0.57599747 0.36480866
0.26550305 0.54140014 0.17009508
0.27111649 0.37144421 0.35820356
0.30804869 0.37543156 0.26605772
0.24964392 0.37802762 0.24790857
0.11973883 0.46052416 0.19236963
0.13062343 0.43669391 0.30466541
0.16839192 0.41381960 0.21894402
0.18338231 0.58285310 0.12281907
0.11393930 0.58130794 0.31389464
0.38367675 0.55662950 0.28393821
0.36929564 0.59591891 0.43665812
0.48217691 0.43607714 0.41563494
0.45612724 0.43292192 0.26033713
0.35131088 0.36775205 0.46202119
0.42367755 0.38603407 0.53862068
0.32318148 0.47497366 0.57498118
0.37035727 0.48889728 0.62992052
0.48521377 0.56143374 0.31861741
0.42316828 0.58672805 0.37392953
0.63559836 0.64276199 0.54217131
0.68343695 0.63033341 0.46318876
0.60261714 0.62475884 0.29521041
0.56135671 0.59112416 0.59612429
0.56778704 0.52544052 0.49832399
0.53569359 0.62012400 0.48070863
0.58523048 0.82775674 0.44143126
0.58801641 0.78333811 0.54386455
0.55385500 0.75371777 0.45585022
0.63684242 0.75377949 0.27653807
0.68178709 0.80614840 0.48758308
0.63811872 0.41850419 0.32242365
0.66671257 0.40266847 0.47550011
0.51993771 0.29061206 0.38295329
0.55338265 0.36584633 0.27082315
0.52061532 0.41797257 0.55809111
0.53929725 0.29832146 0.55666125
0.59808335 0.43543673 0.64716978
0.61996016 0.35810003 0.64621279
0.62084900 0.27105366 0.26752073
0.60574156 0.22166072 0.35175012
position of ions in cartesian coordinates (Angst):
6.72720840 10.50489460 5.11301865
8.29249800 7.89461480 4.39093665
4.38796770 9.08105380 3.63443550
19.45689360 12.89573020 7.07803830
16.94498760 11.78977780 7.81117845
17.58764550 15.54254000 7.06400145
8.33097630 9.75904640 4.48492650
5.33634750 10.67417060 3.90025650
11.04043470 10.75005860 5.59965540
13.37339940 9.29022320 5.20254795
11.47534380 8.37295200 7.52531670
18.32489850 11.64494660 6.57054540
19.07865810 14.59039960 6.38056605
18.83048460 8.45741960 6.31534725
16.85705040 6.45072100 5.25935190
16.71344460 7.36186980 8.19886350
8.71544520 10.39024740 3.00707565
9.47973660 10.21973260 5.57352045
6.07234620 11.21693320 2.49625290
4.27213050 11.87944660 4.32361155
17.67150900 11.76704220 4.98040485
18.65648940 10.03176260 6.70758945
18.90975810 14.32853020 4.73327085
20.47131720 15.47496460 6.59965815
11.95452420 9.38337280 6.19986075
10.62655290 9.14851160 8.81723025
13.16417160 11.27469740 4.69016625
17.43535980 7.43399880 6.56357085
17.78738760 7.73498100 9.45347295
17.88485400 5.18245400 4.66237125
6.38568390 9.93245060 5.99219190
6.98003310 11.51994940 5.47212990
7.96509150 10.82800280 2.55142620
8.13349470 7.42888420 5.37305340
9.24146070 7.50863120 3.99086580
7.48931760 7.56055240 3.71862855
3.59216490 9.21048320 2.88554445
3.91870290 8.73387820 4.56998115
5.05175760 8.27639200 3.28416030
5.50146930 11.65706200 1.84228605
3.41817900 11.62615880 4.70841960
11.51030250 11.13259000 4.25907315
11.07886920 11.91837820 6.54987180
14.46530730 8.72154280 6.23452410
13.68381720 8.65843840 3.90505695
10.53932640 7.35504100 6.93031785
12.71032650 7.72068140 8.07931020
9.69544440 9.49947320 8.62471770
11.11071810 9.77794560 9.44880780
14.55641310 11.22867480 4.77926115
12.69504840 11.73456100 5.60894295
19.06795080 12.85523980 8.13256965
20.50310850 12.60666820 6.94783140
18.07851420 12.49517680 4.42815615
16.84070130 11.82248320 8.94186435
17.03361120 10.50881040 7.47485985
16.07080770 12.40248000 7.21062945
17.55691440 16.55513480 6.62146890
17.64049230 15.66676220 8.15796825
16.61565000 15.07435540 6.83775330
19.10527260 15.07558980 4.14807105
20.45361270 16.12296800 7.31374620
19.14356160 8.37008380 4.83635475
20.00137710 8.05336940 7.13250165
15.59813130 5.81224120 5.74429935
16.60147950 7.31692660 4.06234725
15.61845960 8.35945140 8.37136665
16.17891750 5.96642920 8.34991875
17.94250050 8.70873460 9.70754670
18.59880480 7.16200060 9.69319185
18.62547000 5.42107320 4.01281095
18.17224680 4.43321440 5.27625180
--------------------------------------------------------------------------------------------------------
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 563035. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8003. 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 2402
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) : 0.1435980E+04 (-0.4414856E+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 = 15213.84124010
-Hartree energ DENC = -20750.97214829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.55419341
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00939519
eigenvalues EBANDS = -1096.30296795
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1435.97966465 eV
energy without entropy = 1435.97026946 energy(sigma->0) = 1435.97653292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1204135E+04 (-0.1129271E+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 = 15213.84124010
-Hartree energ DENC = -20750.97214829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.55419341
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04585544
eigenvalues EBANDS = -2300.47396299
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.84512986 eV
energy without entropy = 231.79927442 energy(sigma->0) = 231.82984471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5860792E+03 (-0.5819976E+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 = 15213.84124010
-Hartree energ DENC = -20750.97214829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.55419341
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159595
eigenvalues EBANDS = -2886.51890984
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.23407648 eV
energy without entropy = -354.24567243 energy(sigma->0) = -354.23794180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7014426E+02 (-0.6979641E+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 = 15213.84124010
-Hartree energ DENC = -20750.97214829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.55419341
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2956.66317267
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.37833944 eV
energy without entropy = -424.38993526 energy(sigma->0) = -424.38220471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1651245E+01 (-0.1646645E+01)
number of electron 184.0000032 magnetization
augmentation part 8.1449154 magnetization
Broyden mixing:
rms(total) = 0.41941E+01 rms(broyden)= 0.41917E+01
rms(prec ) = 0.43523E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15213.84124010
-Hartree energ DENC = -20750.97214829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.55419341
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2958.31441751
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.02958429 eV
energy without entropy = -426.04118010 energy(sigma->0) = -426.03344956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4409487E+02 (-0.1454728E+02)
number of electron 184.0000037 magnetization
augmentation part 6.2216285 magnetization
Broyden mixing:
rms(total) = 0.20470E+01 rms(broyden)= 0.20462E+01
rms(prec ) = 0.20840E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1364
1.1364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15213.84124010
-Hartree energ DENC = -21171.06260117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.11995456
PAW double counting = 10021.49548817 -9875.81792347
entropy T*S EENTRO = 0.01274063
eigenvalues EBANDS = -2513.76531488
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.93471047 eV
energy without entropy = -381.94745110 energy(sigma->0) = -381.93895734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3276085E+01 (-0.1168932E+01)
number of electron 184.0000038 magnetization
augmentation part 5.9758979 magnetization
Broyden mixing:
rms(total) = 0.10176E+01 rms(broyden)= 0.10174E+01
rms(prec ) = 0.10424E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2837
1.2837 1.2837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15213.84124010
-Hartree energ DENC = -21303.47449060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 455.57739657
PAW double counting = 14671.76265539 -14526.66890198
entropy T*S EENTRO = 0.03691789
eigenvalues EBANDS = -2384.97514853
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.65862557 eV
energy without entropy = -378.69554346 energy(sigma->0) = -378.67093153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1400490E+01 (-0.1793832E+00)
number of electron 184.0000036 magnetization
augmentation part 6.0540954 magnetization
Broyden mixing:
rms(total) = 0.41314E+00 rms(broyden)= 0.41310E+00
rms(prec ) = 0.43145E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4915
2.3116 1.0815 1.0815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15213.84124010
-Hartree energ DENC = -21380.21369800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.62147979
PAW double counting = 16905.22154270 -16760.32313981
entropy T*S EENTRO = 0.02611933
eigenvalues EBANDS = -2310.67338512
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.25813541 eV
energy without entropy = -377.28425474 energy(sigma->0) = -377.26684185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5412864E+00 (-0.5825382E-01)
number of electron 184.0000036 magnetization
augmentation part 6.0210140 magnetization
Broyden mixing:
rms(total) = 0.90592E-01 rms(broyden)= 0.90537E-01
rms(prec ) = 0.11059E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3981
2.2942 1.0157 1.0157 1.2670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15213.84124010
-Hartree energ DENC = -21464.16816714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.68315345
PAW double counting = 18542.03608690 -18397.39409094
entropy T*S EENTRO = 0.02187816
eigenvalues EBANDS = -2229.97865515
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.71684902 eV
energy without entropy = -376.73872719 energy(sigma->0) = -376.72414174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5056933E-01 (-0.8622460E-02)
number of electron 184.0000036 magnetization
augmentation part 6.0175283 magnetization
Broyden mixing:
rms(total) = 0.63364E-01 rms(broyden)= 0.63349E-01
rms(prec ) = 0.80596E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3784
2.2191 0.8801 1.0991 1.0991 1.5947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15213.84124010
-Hartree energ DENC = -21483.97278249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.09222859
PAW double counting = 18551.75165043 -18407.05184052
entropy T*S EENTRO = 0.02357400
eigenvalues EBANDS = -2210.59205540
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.66627969 eV
energy without entropy = -376.68985369 energy(sigma->0) = -376.67413769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3118962E-01 (-0.2619788E-02)
number of electron 184.0000036 magnetization
augmentation part 6.0149926 magnetization
Broyden mixing:
rms(total) = 0.37897E-01 rms(broyden)= 0.37888E-01
rms(prec ) = 0.54296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4439
2.2543 2.2543 0.9933 0.9933 1.0840 1.0840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15213.84124010
-Hartree energ DENC = -21503.18915955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.41951888
PAW double counting = 18543.26673168 -18398.50411453
entropy T*S EENTRO = 0.02353427
eigenvalues EBANDS = -2191.73454652
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.63509007 eV
energy without entropy = -376.65862434 energy(sigma->0) = -376.64293483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1881164E-01 (-0.1418865E-02)
number of electron 184.0000036 magnetization
augmentation part 6.0118530 magnetization
Broyden mixing:
rms(total) = 0.20409E-01 rms(broyden)= 0.20403E-01
rms(prec ) = 0.34581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5090
2.8547 2.5101 1.1321 1.1321 0.9696 0.9822 0.9822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15213.84124010
-Hartree energ DENC = -21523.71920803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.75444745
PAW double counting = 18529.71505017 -18384.90882296
entropy T*S EENTRO = 0.02165748
eigenvalues EBANDS = -2171.56234824
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.61627844 eV
energy without entropy = -376.63793592 energy(sigma->0) = -376.62349760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.3922633E-02 (-0.1352835E-02)
number of electron 184.0000036 magnetization
augmentation part 6.0104041 magnetization
Broyden mixing:
rms(total) = 0.17577E-01 rms(broyden)= 0.17564E-01
rms(prec ) = 0.26020E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4371
2.9509 2.5351 0.9879 0.9879 1.1428 1.1428 0.9858 0.7633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15213.84124010
-Hartree energ DENC = -21543.09769994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.01415236
PAW double counting = 18514.73208229 -18369.89080786
entropy T*S EENTRO = 0.01756201
eigenvalues EBANDS = -2152.47059036
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.61235581 eV
energy without entropy = -376.62991781 energy(sigma->0) = -376.61820981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5365521E-02 (-0.8266200E-03)
number of electron 184.0000036 magnetization
augmentation part 6.0089956 magnetization
Broyden mixing:
rms(total) = 0.15504E-01 rms(broyden)= 0.15493E-01
rms(prec ) = 0.22508E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4018
3.0085 2.5263 1.1985 1.1985 0.9172 0.9324 0.9324 0.9512 0.9512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15213.84124010
-Hartree energ DENC = -21550.03738364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.06288778
PAW double counting = 18501.81139924 -18356.96630485
entropy T*S EENTRO = 0.01337336
eigenvalues EBANDS = -2145.58463890
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.61772133 eV
energy without entropy = -376.63109468 energy(sigma->0) = -376.62217911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5847495E-02 (-0.3332794E-03)
number of electron 184.0000036 magnetization
augmentation part 6.0085579 magnetization
Broyden mixing:
rms(total) = 0.11350E-01 rms(broyden)= 0.11347E-01
rms(prec ) = 0.17286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5283
3.6669 2.5804 1.5009 1.2856 1.2856 1.0065 1.0065 1.0674 1.0674 0.8159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15213.84124010
-Hartree energ DENC = -21555.70083706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.09786052
PAW double counting = 18501.45346834 -18356.60418038
entropy T*S EENTRO = 0.01196009
eigenvalues EBANDS = -2139.96478602
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.62356882 eV
energy without entropy = -376.63552891 energy(sigma->0) = -376.62755552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7989860E-02 (-0.3443727E-03)
number of electron 184.0000036 magnetization
augmentation part 6.0083506 magnetization
Broyden mixing:
rms(total) = 0.68598E-02 rms(broyden)= 0.68578E-02
rms(prec ) = 0.10493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6370
4.6826 2.6425 2.2575 1.0490 1.0490 1.0718 1.0718 1.1610 1.0984 1.0984
0.8246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15213.84124010
-Hartree energ DENC = -21565.21226374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.16081012
PAW double counting = 18493.10659182 -18348.24925108
entropy T*S EENTRO = 0.01167418
eigenvalues EBANDS = -2130.53206569
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.63155868 eV
energy without entropy = -376.64323286 energy(sigma->0) = -376.63545007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8319125E-02 (-0.3828414E-03)
number of electron 184.0000036 magnetization
augmentation part 6.0072076 magnetization
Broyden mixing:
rms(total) = 0.60498E-02 rms(broyden)= 0.60468E-02
rms(prec ) = 0.76754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5925
4.9205 2.6534 2.2100 1.2153 1.2153 1.2966 0.9937 0.9937 1.0126 1.0126
0.7932 0.7932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15213.84124010
-Hartree energ DENC = -21571.20982196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.19810978
PAW double counting = 18493.61858294 -18348.76202647
entropy T*S EENTRO = 0.01164099
eigenvalues EBANDS = -2124.57930878
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.63987781 eV
energy without entropy = -376.65151879 energy(sigma->0) = -376.64375814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4665008E-02 (-0.1075240E-03)
number of electron 184.0000036 magnetization
augmentation part 6.0076674 magnetization
Broyden mixing:
rms(total) = 0.56978E-02 rms(broyden)= 0.56952E-02
rms(prec ) = 0.68504E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6043
5.0844 2.8001 2.3533 1.3414 1.3414 1.0793 1.0793 1.0939 1.0939 0.9945
0.7969 0.8988 0.8988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15213.84124010
-Hartree energ DENC = -21572.37339174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.19075139
PAW double counting = 18492.02184142 -18347.16376335
entropy T*S EENTRO = 0.01164286
eigenvalues EBANDS = -2123.41456908
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.64454281 eV
energy without entropy = -376.65618568 energy(sigma->0) = -376.64842377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3632781E-02 (-0.2760800E-04)
number of electron 184.0000036 magnetization
augmentation part 6.0075293 magnetization
Broyden mixing:
rms(total) = 0.32754E-02 rms(broyden)= 0.32747E-02
rms(prec ) = 0.43751E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7232
6.4207 2.9473 2.4286 1.6889 1.6889 0.9297 0.9297 1.0594 1.0594 1.1938
1.0474 1.0474 0.8420 0.8420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15213.84124010
-Hartree energ DENC = -21573.60914964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.19408875
PAW double counting = 18495.33080037 -18350.47338669
entropy T*S EENTRO = 0.01164151
eigenvalues EBANDS = -2122.18511559
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.64817559 eV
energy without entropy = -376.65981711 energy(sigma->0) = -376.65205610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5274020E-02 (-0.3925012E-04)
number of electron 184.0000036 magnetization
augmentation part 6.0076591 magnetization
Broyden mixing:
rms(total) = 0.26591E-02 rms(broyden)= 0.26580E-02
rms(prec ) = 0.31725E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7397
6.8369 3.1258 2.4281 1.5279 1.5279 1.5978 0.9110 0.9110 1.0569 1.0569
1.2785 1.0342 1.0342 0.9568 0.8111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15213.84124010
-Hartree energ DENC = -21575.23767307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.19031836
PAW double counting = 18498.03864015 -18353.17895692
entropy T*S EENTRO = 0.01163830
eigenvalues EBANDS = -2120.56036213
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.65344962 eV
energy without entropy = -376.66508791 energy(sigma->0) = -376.65732905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2384450E-02 (-0.1917526E-04)
number of electron 184.0000036 magnetization
augmentation part 6.0076622 magnetization
Broyden mixing:
rms(total) = 0.18788E-02 rms(broyden)= 0.18782E-02
rms(prec ) = 0.22190E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7492
7.1151 3.4547 2.3825 2.3825 1.4692 1.4692 0.9586 0.9586 1.0184 1.0184
1.2445 1.0468 1.0468 0.8409 0.8409 0.7396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15213.84124010
-Hartree energ DENC = -21575.66305109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.18671552
PAW double counting = 18499.45091447 -18354.59037993
entropy T*S EENTRO = 0.01163837
eigenvalues EBANDS = -2120.13461711
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.65583407 eV
energy without entropy = -376.66747243 energy(sigma->0) = -376.65971352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1482454E-02 (-0.9049221E-05)
number of electron 184.0000036 magnetization
augmentation part 6.0074970 magnetization
Broyden mixing:
rms(total) = 0.99808E-03 rms(broyden)= 0.99731E-03
rms(prec ) = 0.12815E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7761
7.4400 3.9304 2.4733 2.4733 1.5026 1.5026 1.0331 1.0331 0.9246 0.9246
1.1675 1.1675 0.9997 0.9997 0.9894 0.8159 0.8159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15213.84124010
-Hartree energ DENC = -21575.79257418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.18319056
PAW double counting = 18499.73039798 -18354.86972916
entropy T*S EENTRO = 0.01163900
eigenvalues EBANDS = -2120.00318642
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.65731652 eV
energy without entropy = -376.66895552 energy(sigma->0) = -376.66119619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.7734340E-03 (-0.2333732E-05)
number of electron 184.0000036 magnetization
augmentation part 6.0074393 magnetization
Broyden mixing:
rms(total) = 0.72915E-03 rms(broyden)= 0.72899E-03
rms(prec ) = 0.94698E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7901
7.7910 4.0095 2.5169 2.5169 1.4953 1.4953 1.4126 1.4126 1.0661 1.0661
0.9487 0.9487 1.0407 1.0407 0.9762 0.8474 0.8474 0.7892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15213.84124010
-Hartree energ DENC = -21575.89802851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.18191375
PAW double counting = 18499.38012324 -18354.51958759
entropy T*S EENTRO = 0.01163889
eigenvalues EBANDS = -2119.89709541
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.65808995 eV
energy without entropy = -376.66972884 energy(sigma->0) = -376.66196958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.7649576E-03 (-0.3242985E-05)
number of electron 184.0000036 magnetization
augmentation part 6.0074104 magnetization
Broyden mixing:
rms(total) = 0.43348E-03 rms(broyden)= 0.43329E-03
rms(prec ) = 0.56241E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8143
7.9066 4.8769 2.5520 2.5520 1.4123 1.4123 1.4782 1.4782 1.0629 1.0629
0.9459 0.9459 1.2549 1.0521 1.0521 0.9174 0.8001 0.8544 0.8544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15213.84124010
-Hartree energ DENC = -21576.07652755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.18189847
PAW double counting = 18498.69963441 -18353.83911373
entropy T*S EENTRO = 0.01163782
eigenvalues EBANDS = -2119.71933003
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.65885491 eV
energy without entropy = -376.67049273 energy(sigma->0) = -376.66273419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.3250176E-03 (-0.2012379E-05)
number of electron 184.0000036 magnetization
augmentation part 6.0073805 magnetization
Broyden mixing:
rms(total) = 0.57333E-03 rms(broyden)= 0.57309E-03
rms(prec ) = 0.63433E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7953
8.1062 5.0036 2.5788 2.5788 1.5119 1.5119 1.5549 1.5549 1.0623 1.0623
0.9324 0.9324 1.0712 1.0712 1.0253 1.0253 0.8508 0.8508 0.8377 0.7827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15213.84124010
-Hartree energ DENC = -21576.09973987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.18141578
PAW double counting = 18498.84731115 -18353.98697774
entropy T*S EENTRO = 0.01163787
eigenvalues EBANDS = -2119.69577281
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.65917993 eV
energy without entropy = -376.67081780 energy(sigma->0) = -376.66305922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9913784E-04 (-0.3669326E-06)
number of electron 184.0000036 magnetization
augmentation part 6.0073717 magnetization
Broyden mixing:
rms(total) = 0.34096E-03 rms(broyden)= 0.34090E-03
rms(prec ) = 0.39589E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8579
8.5151 5.4201 3.1095 2.5802 2.0308 1.5817 1.5817 1.5136 1.0927 1.0927
0.9469 0.9469 0.9323 0.9323 1.0792 1.0792 0.9677 0.9677 0.9216 0.9216
0.8026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15213.84124010
-Hartree energ DENC = -21576.11703925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.18156256
PAW double counting = 18498.73340528 -18353.87310873
entropy T*S EENTRO = 0.01163811
eigenvalues EBANDS = -2119.67868272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.65927907 eV
energy without entropy = -376.67091717 energy(sigma->0) = -376.66315843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1480715E-03 (-0.6590602E-06)
number of electron 184.0000036 magnetization
augmentation part 6.0073971 magnetization
Broyden mixing:
rms(total) = 0.13183E-03 rms(broyden)= 0.13163E-03
rms(prec ) = 0.17159E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8419
8.6715 5.5280 3.1797 2.5750 2.2406 1.6174 1.6174 1.1706 1.1706 1.2927
0.9555 0.9555 0.9374 0.9374 1.1194 1.1194 1.0343 1.0343 0.8606 0.8062
0.8488 0.8488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15213.84124010
-Hartree energ DENC = -21576.14548926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.18164942
PAW double counting = 18498.27477237 -18353.41447994
entropy T*S EENTRO = 0.01163806
eigenvalues EBANDS = -2119.65046348
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.65942714 eV
energy without entropy = -376.67106520 energy(sigma->0) = -376.66330649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3158261E-04 (-0.2105710E-06)
number of electron 184.0000036 magnetization
augmentation part 6.0073911 magnetization
Broyden mixing:
rms(total) = 0.14146E-03 rms(broyden)= 0.14138E-03
rms(prec ) = 0.16752E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8364
8.6553 5.8925 3.4183 2.3471 2.2651 1.6334 1.6334 1.3543 1.3543 0.9479
0.9479 1.1043 1.1043 0.9334 0.9334 1.1848 1.1397 1.1397 0.9133 0.9133
0.8601 0.7804 0.7804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15213.84124010
-Hartree energ DENC = -21576.15183040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.18166878
PAW double counting = 18498.33872897 -18353.47844713
entropy T*S EENTRO = 0.01163801
eigenvalues EBANDS = -2119.64416264
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.65945872 eV
energy without entropy = -376.67109673 energy(sigma->0) = -376.66333806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4123728E-04 (-0.1623363E-06)
number of electron 184.0000036 magnetization
augmentation part 6.0073874 magnetization
Broyden mixing:
rms(total) = 0.11273E-03 rms(broyden)= 0.11271E-03
rms(prec ) = 0.12725E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8687
8.7300 6.3299 3.7770 2.5277 2.2643 2.2643 1.5858 1.5858 1.3641 1.0976
1.0976 0.9727 0.9727 0.9453 0.9453 0.9539 0.9539 1.0173 1.0173 0.9897
0.9897 0.8011 0.8329 0.8329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15213.84124010
-Hartree energ DENC = -21576.14684880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.18162804
PAW double counting = 18498.40498695 -18353.54466594
entropy T*S EENTRO = 0.01163804
eigenvalues EBANDS = -2119.64918395
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.65949996 eV
energy without entropy = -376.67113800 energy(sigma->0) = -376.66337930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1951618E-04 (-0.9733003E-07)
number of electron 184.0000036 magnetization
augmentation part 6.0073844 magnetization
Broyden mixing:
rms(total) = 0.91050E-04 rms(broyden)= 0.91037E-04
rms(prec ) = 0.99321E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8561
8.7204 6.4818 3.9822 2.4719 2.4719 1.5781 1.5781 1.7331 1.7331 1.2390
1.2390 0.9587 0.9587 1.0418 1.0418 0.9224 0.9224 1.0823 1.0823 0.9224
0.9224 0.8914 0.8914 0.7787 0.7569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15213.84124010
-Hartree energ DENC = -21576.14435768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.18150980
PAW double counting = 18498.41728862 -18353.55695691
entropy T*S EENTRO = 0.01163808
eigenvalues EBANDS = -2119.65158708
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.65951947 eV
energy without entropy = -376.67115755 energy(sigma->0) = -376.66339883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6677961E-05 (-0.4185007E-07)
number of electron 184.0000036 magnetization
augmentation part 6.0073844 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15213.84124010
-Hartree energ DENC = -21576.14634868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.18152694
PAW double counting = 18498.41254751 -18353.55221053
entropy T*S EENTRO = 0.01163807
eigenvalues EBANDS = -2119.64962515
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.65952615 eV
energy without entropy = -376.67116422 energy(sigma->0) = -376.66340551
--------------------------------------------------------------------------------------------------------
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 -57.4255 2 -57.3385 3 -57.8915 4 -57.7978 5 -57.6357
6 -58.1094 7 -92.8755 8 -93.3888 9 -92.9042 10 -93.5017
11 -92.7904 12 -93.3351 13 -93.7675 14 -93.2855 15 -92.8542
16 -92.9800 17 -79.2357 18 -79.4202 19 -80.3496 20 -80.1455
21 -79.3834 22 -80.0495 23 -80.4896 24 -80.3135 25 -71.9911
26 -72.3060 27 -72.5402 28 -72.1118 29 -72.5903 30 -72.3130
31 -41.5879 32 -41.4709 33 -43.2885 34 -41.1419 35 -41.1186
36 -41.2135 37 -41.6992 38 -41.7255 39 -41.6580 40 -44.6388
41 -44.5892 42 -39.8980 43 -39.9275 44 -39.5608 45 -40.5682
46 -39.5306 47 -39.8313 48 -43.0040 49 -43.0183 50 -40.5107
51 -42.4804 52 -41.9433 53 -41.9431 54 -43.2442 55 -41.2344
56 -40.7211 57 -40.4866 58 -41.8310 59 -41.8347 60 -41.7247
61 -44.8341 62 -44.8166 63 -39.8443 64 -39.9673 65 -39.8829
66 -39.7592 67 -39.8430 68 -39.9309 69 -43.2694 70 -43.2345
71 -43.0632 72 -43.1180
E-fermi : -4.6855 XC(G=0): -1.0274 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0770 2.00000
2 -24.9143 2.00000
3 -24.5655 2.00000
4 -24.3561 2.00000
5 -24.2955 2.00000
6 -23.8874 2.00000
7 -23.4105 2.00000
8 -23.3504 2.00000
9 -20.7773 2.00000
10 -20.5416 2.00000
11 -20.4830 2.00000
12 -20.0843 2.00000
13 -19.6825 2.00000
14 -18.7333 2.00000
15 -17.5454 2.00000
16 -17.1395 2.00000
17 -16.9196 2.00000
18 -16.6100 2.00000
19 -16.1916 2.00000
20 -15.7882 2.00000
21 -13.7501 2.00000
22 -13.5157 2.00000
23 -13.5017 2.00000
24 -13.1894 2.00000
25 -12.9181 2.00000
26 -12.7567 2.00000
27 -12.5232 2.00000
28 -12.4315 2.00000
29 -12.2629 2.00000
30 -12.1454 2.00000
31 -11.7102 2.00000
32 -11.5984 2.00000
33 -11.4589 2.00000
34 -11.3805 2.00000
35 -11.3694 2.00000
36 -10.8476 2.00000
37 -10.6751 2.00000
38 -10.6151 2.00000
39 -10.1325 2.00000
40 -10.1112 2.00000
41 -10.0071 2.00000
42 -9.9275 2.00000
43 -9.8879 2.00000
44 -9.8424 2.00000
45 -9.7115 2.00000
46 -9.6354 2.00000
47 -9.5585 2.00000
48 -9.5212 2.00000
49 -9.4370 2.00000
50 -9.3266 2.00000
51 -9.2235 2.00000
52 -9.1685 2.00000
53 -9.1281 2.00000
54 -8.9863 2.00000
55 -8.9664 2.00000
56 -8.7908 2.00000
57 -8.7408 2.00000
58 -8.7190 2.00000
59 -8.5604 2.00000
60 -8.4838 2.00000
61 -8.3999 2.00000
62 -8.2897 2.00000
63 -8.1863 2.00000
64 -8.1467 2.00000
65 -7.9722 2.00000
66 -7.9505 2.00000
67 -7.8246 2.00000
68 -7.7228 2.00000
69 -7.6971 2.00000
70 -7.6696 2.00000
71 -7.4712 2.00000
72 -7.4528 2.00000
73 -7.2689 2.00000
74 -7.2208 2.00000
75 -7.0907 2.00000
76 -7.0060 2.00000
77 -6.9787 2.00000
78 -6.8761 2.00000
79 -6.8139 2.00000
80 -6.6207 2.00000
81 -6.6122 2.00000
82 -6.5859 2.00000
83 -6.3841 2.00000
84 -6.3314 2.00000
85 -6.2165 2.00000
86 -5.8358 2.00000
87 -5.7072 2.00000
88 -5.5937 2.00000
89 -5.4429 2.00000
90 -5.4184 2.00000
91 -5.3146 2.00008
92 -4.8538 1.99992
93 -1.0814 -0.00000
94 -0.7945 -0.00000
95 -0.7045 -0.00000
96 -0.4878 -0.00000
97 -0.3341 -0.00000
98 -0.2577 -0.00000
99 -0.1279 -0.00000
100 -0.0666 -0.00000
101 0.0143 -0.00000
102 0.1425 -0.00000
103 0.1926 -0.00000
104 0.2239 -0.00000
105 0.2987 -0.00000
106 0.3333 -0.00000
107 0.4167 -0.00000
108 0.4486 -0.00000
109 0.4564 -0.00000
110 0.4953 -0.00000
111 0.5307 -0.00000
112 0.5679 -0.00000
113 0.6682 0.00000
114 0.6778 0.00000
115 0.6963 0.00000
116 0.7218 0.00000
117 0.7682 0.00000
118 0.7897 0.00000
119 0.8132 0.00000
120 0.8555 0.00000
121 0.8628 0.00000
122 0.8940 0.00000
123 0.9107 0.00000
124 0.9340 0.00000
125 0.9749 0.00000
126 1.0134 0.00000
127 1.0662 0.00000
128 1.0745 0.00000
129 1.0829 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
10.171 13.524 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.524 17.982 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.308 0.001 -0.003 8.429 -0.003 0.005
0.003 0.004 0.001 -4.305 0.001 -0.003 8.424 -0.001
-0.001 -0.001 -0.003 0.001 -4.301 0.005 -0.001 8.417
-0.004 -0.005 8.429 -0.003 0.005 -18.628 0.005 -0.010
-0.010 -0.013 -0.003 8.424 -0.001 0.005 -18.620 0.003
0.003 0.004 0.005 -0.001 8.417 -0.010 0.003 -18.604
total augmentation occupancy for first ion, spin component: 1
7.301 -3.101 0.091 0.191 -0.028 0.014 0.030 -0.005
-3.101 1.345 -0.069 -0.152 0.031 -0.007 -0.017 0.003
0.091 -0.069 1.590 -0.002 -0.007 0.138 -0.003 0.006
0.191 -0.152 -0.002 1.589 0.005 -0.003 0.132 -0.001
-0.028 0.031 -0.007 0.005 1.617 0.005 -0.001 0.125
0.014 -0.007 0.138 -0.003 0.005 0.012 -0.001 0.001
0.030 -0.017 -0.003 0.132 -0.001 -0.001 0.011 -0.000
-0.005 0.003 0.006 -0.001 0.125 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4436.39232 4679.10747 6098.32901 569.30476 -549.24640 1084.62474
Hartree 6420.26498 6820.26908 8335.61323 540.28729 -478.55136 1084.24720
E(xc) -720.78597 -721.74169 -721.68773 -0.09627 -0.48305 -0.33318
Local -12837.08007-13496.45074-16409.36989 -1113.89460 1006.95007 -2172.79710
n-local -58.37159 -56.95223 -53.57210 -1.76554 3.55963 -0.65199
augment 10.08094 10.26103 9.14414 -0.13274 1.20891 -0.18181
Kinetic 2731.78500 2734.52509 2709.54010 16.52925 17.19119 5.51742
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.9516514 -18.2192373 -19.2404965 10.2321576 0.6290059 0.4252834
in kB -0.8814915 -3.2433832 -3.4251875 1.8215257 0.1119754 0.0757088
external PRESSURE = -2.5166874 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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0.667E+02 0.187E+03 0.271E+02 -.663E+02 -.184E+03 -.268E+02 -.369E+00 -.312E+01 -.364E+00 0.114E-03 -.390E-04 0.334E-04
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-.312E+02 -.883E+02 0.893E+02 0.329E+02 0.947E+02 -.946E+02 -.167E+01 -.629E+01 0.522E+01 -.104E-04 -.383E-04 -.102E-04
-.353E+02 -.883E+02 -.755E+02 0.354E+02 0.942E+02 0.818E+02 -.876E-01 -.573E+01 -.620E+01 -.276E-04 0.466E-05 0.366E-04
-.464E+02 0.146E+02 0.531E+02 0.470E+02 -.148E+02 -.558E+02 -.614E+00 0.973E-01 0.290E+01 -.654E-06 -.247E-04 -.197E-04
-.733E+02 0.278E+02 -.186E+02 0.758E+02 -.289E+02 0.203E+02 -.248E+01 0.795E+00 -.173E+01 -.103E-04 -.145E-04 -.256E-04
0.350E+02 0.464E+02 0.121E+01 -.376E+02 -.477E+02 -.224E+00 0.262E+01 0.133E+01 -.949E+00 0.280E-04 -.263E-04 -.376E-04
0.438E+01 0.155E+01 0.538E+02 -.490E+01 0.118E+00 -.561E+02 0.542E+00 -.176E+01 0.243E+01 0.231E-04 -.519E-04 -.559E-06
0.314E+02 -.325E+01 -.307E+02 -.337E+02 0.530E+01 0.310E+02 0.231E+01 -.207E+01 -.381E+00 -.185E-04 0.860E-05 -.779E-05
0.159E+02 0.591E+02 -.250E+02 -.169E+02 -.617E+02 0.253E+02 0.113E+01 0.281E+01 -.318E+00 0.345E-05 -.324E-05 -.363E-04
-.277E+02 -.558E+02 -.582E+02 0.287E+02 0.626E+02 0.601E+02 -.103E+01 -.687E+01 -.185E+01 -.157E-05 0.238E-04 0.160E-04
-.773E+02 0.574E+02 -.476E+02 0.828E+02 -.613E+02 0.493E+02 -.559E+01 0.401E+01 -.174E+01 0.123E-04 -.131E-04 0.422E-05
-.719E+02 0.109E+02 0.650E+02 0.773E+02 -.917E+01 -.699E+02 -.524E+01 -.168E+01 0.476E+01 -.176E-03 -.574E-04 0.121E-03
-.364E+02 0.843E+02 -.326E+02 0.386E+02 -.901E+02 0.372E+02 -.201E+01 0.551E+01 -.441E+01 -.895E-04 0.162E-03 -.160E-03
-----------------------------------------------------------------------------------------------
0.336E+02 -.444E+02 -.366E+02 0.924E-13 0.711E-13 -.711E-13 -.337E+02 0.444E+02 0.366E+02 0.561E-03 -.112E-02 0.204E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.72721 10.50489 5.11302 -0.100665 -0.000904 -0.022126
8.29250 7.89461 4.39094 -0.013721 0.000282 0.007242
4.38797 9.08105 3.63444 -0.001050 -0.020564 -0.007742
19.45689 12.89573 7.07804 0.739016 0.794807 0.646374
16.94499 11.78978 7.81118 -2.105281 -2.079747 -1.977916
17.58765 15.54254 7.06400 0.161278 -0.115515 -0.024679
8.33098 9.75905 4.48493 0.063564 0.087470 0.111491
5.33635 10.67417 3.90026 -0.013863 -0.048314 0.055171
11.04043 10.75006 5.59966 -1.811729 -0.718405 0.409011
13.37340 9.29022 5.20255 0.770473 2.541941 1.650184
11.47534 8.37295 7.52532 -0.332403 -0.552140 -0.019868
18.32490 11.64495 6.57055 -2.554125 -0.830619 -1.463430
19.07866 14.59040 6.38057 0.113498 -0.009149 -0.072878
18.83048 8.45742 6.31535 0.200524 -0.347571 -0.706061
16.85705 6.45072 5.25935 -0.171161 -0.225884 -0.653701
16.71344 7.36187 8.19886 -0.480445 -0.330931 -0.893182
8.71545 10.39025 3.00708 -0.058200 0.021971 -0.085477
9.47974 10.21973 5.57352 -0.384015 0.023079 0.151038
6.07235 11.21693 2.49625 -0.134570 0.049650 -0.118578
4.27213 11.87945 4.32361 -0.198617 0.116983 0.040910
17.67151 11.76704 4.98040 1.030240 0.540772 0.780545
18.65649 10.03176 6.70759 0.848843 0.185437 0.016095
18.90976 14.32853 4.73327 0.122217 0.058313 0.156619
20.47132 15.47496 6.59966 -0.077381 0.144616 -0.226872
11.95452 9.38337 6.19986 0.189460 -0.171824 -0.581903
10.62655 9.14851 8.81723 0.218005 -0.130676 -0.230114
13.16417 11.27470 4.69017 5.206074 -2.176554 1.195525
17.43536 7.43400 6.56357 0.270858 0.567778 0.999906
17.78739 7.73498 9.45347 0.775300 0.070307 0.587946
17.88485 5.18245 4.66237 -0.337575 0.393205 0.068288
6.38568 9.93245 5.99219 -0.019718 0.014734 0.002571
6.98003 11.51995 5.47213 -0.015935 -0.059448 -0.022790
7.96509 10.82800 2.55143 0.040975 -0.033745 0.024973
8.13349 7.42888 5.37305 -0.015348 -0.000269 0.061113
9.24146 7.50863 3.99087 0.022731 0.017568 -0.025158
7.48932 7.56055 3.71863 -0.025932 -0.046623 -0.041945
3.59216 9.21048 2.88554 -0.014328 -0.016676 -0.019258
3.91870 8.73388 4.56998 0.016829 0.022830 -0.026448
5.05176 8.27639 3.28416 -0.002170 0.000883 -0.010669
5.50147 11.65706 1.84229 0.093920 -0.055165 0.084247
3.41818 11.62616 4.70842 0.069068 0.007847 -0.032731
11.51030 11.13259 4.25907 -1.213977 0.077540 -0.493223
11.07887 11.91838 6.54987 0.006797 -0.142519 0.070439
14.46531 8.72154 6.23452 -0.722067 0.641659 -1.101070
13.68382 8.65844 3.90506 -0.429060 -0.198364 -0.310760
10.53933 7.35504 6.93032 0.072235 0.009043 0.326559
12.71033 7.72068 8.07931 -0.133923 0.117235 -0.070727
9.69544 9.49947 8.62472 -0.231035 0.055292 -0.024012
11.11072 9.77795 9.44881 0.115994 0.058230 0.094021
14.55641 11.22867 4.77926 -3.562937 0.897271 0.357204
12.69505 11.73456 5.60894 2.529143 -0.353427 -1.434110
19.06795 12.85524 8.13257 1.103553 0.334965 -0.353898
20.50311 12.60667 6.94783 0.349498 0.414287 0.209774
18.07851 12.49518 4.42816 -0.448846 -0.566852 0.759509
16.84070 11.82248 8.94186 0.460536 0.180163 -1.346461
17.03361 10.50881 7.47486 -2.135959 3.028622 1.417077
16.07081 12.40248 7.21063 1.529232 -1.830101 1.660240
17.55691 16.55513 6.62147 0.094311 -0.109708 0.006155
17.64049 15.66676 8.15797 0.039346 -0.029620 -0.021632
16.61565 15.07436 6.83775 0.162724 -0.108440 -0.027466
19.10527 15.07559 4.14807 -0.007311 0.079663 -0.068269
20.45361 16.12297 7.31375 0.067023 0.256650 0.160319
19.14356 8.37008 4.83635 -0.012984 -0.089269 0.299022
20.00138 8.05337 7.13250 0.058982 -0.257660 0.038320
15.59813 5.81224 5.74430 0.033024 0.004041 0.031917
16.60148 7.31693 4.06235 0.023909 -0.091370 0.108311
15.61846 8.35945 8.37137 0.006777 -0.015819 -0.130273
16.17892 5.96643 8.34992 0.109486 0.144599 0.018246
17.94250 8.70873 9.70755 -0.025141 -0.071527 0.052767
18.59880 7.16200 9.69319 -0.168583 0.123348 -0.074939
18.62547 5.42107 4.01281 0.137455 0.026283 -0.113741
18.17225 4.43321 5.27625 0.107159 -0.273971 0.174979
-----------------------------------------------------------------------------------
total drift: -0.017639 -0.010732 -0.005686
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -376.6595261516 eV
energy without entropy= -376.6711642193 energy(sigma->0) = -376.66340551
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.497 0.013 2.182
2 0.672 1.506 0.017 2.196
3 0.672 1.504 0.017 2.192
4 0.679 1.520 0.014 2.212
5 0.661 1.386 0.012 2.059
6 0.670 1.493 0.017 2.180
7 0.668 0.967 0.338 1.973
8 0.673 0.964 0.321 1.958
9 0.686 0.976 0.285 1.946
10 0.684 0.883 0.176 1.743
11 0.678 0.981 0.236 1.896
12 0.668 0.961 0.346 1.975
13 0.670 0.947 0.313 1.929
14 0.672 0.962 0.277 1.910
15 0.678 0.982 0.239 1.899
16 0.681 0.981 0.236 1.898
17 1.244 2.950 0.010 4.204
18 1.238 2.973 0.005 4.217
19 1.242 2.950 0.010 4.202
20 1.245 2.946 0.010 4.201
21 1.247 2.906 0.009 4.163
22 1.235 2.987 0.004 4.227
23 1.243 2.949 0.010 4.203
24 1.246 2.946 0.011 4.204
25 0.977 2.202 0.007 3.186
26 0.965 2.233 0.014 3.212
27 1.064 1.879 0.011 2.954
28 0.975 2.187 0.006 3.168
29 0.962 2.247 0.014 3.223
30 0.966 2.233 0.014 3.213
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.154
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 0.165
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 0.153 0.006 0.000 0.159
41 0.155 0.006 0.000 0.161
42 0.150 0.001 0.000 0.151
43 0.151 0.001 0.000 0.152
44 0.139 0.000 0.000 0.139
45 0.150 0.001 0.000 0.151
46 0.151 0.001 0.000 0.151
47 0.150 0.001 0.000 0.150
48 0.162 0.004 0.000 0.166
49 0.162 0.004 0.000 0.166
50 0.112 0.001 0.000 0.113
51 0.143 0.003 0.000 0.146
52 0.154 0.002 0.000 0.156
53 0.160 0.002 0.000 0.162
54 0.144 0.005 0.000 0.150
55 0.152 0.002 0.000 0.154
56 0.129 0.001 0.000 0.130
57 0.139 0.001 0.000 0.141
58 0.160 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.160 0.002 0.000 0.162
61 0.155 0.006 0.000 0.161
62 0.157 0.006 0.000 0.163
63 0.150 0.001 0.000 0.150
64 0.153 0.001 0.000 0.154
65 0.152 0.001 0.000 0.152
66 0.150 0.001 0.000 0.151
67 0.151 0.001 0.000 0.152
68 0.150 0.001 0.000 0.151
69 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.162 0.004 0.000 0.166
72 0.163 0.004 0.000 0.168
--------------------------------------------------
tot 33.07 55.20 3.00 91.27
total amount of memory used by VASP MPI-rank0 563035. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8003. 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): 711.553
User time (sec): 644.735
System time (sec): 66.818
Elapsed time (sec): 713.026
Maximum memory used (kb): 1292556.
Average memory used (kb): N/A
Minor page faults: 390777
Major page faults: 0
Voluntary context switches: 12682