iterations/neb0_image08_iter70_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 13:09:17
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 0.225 0.525 0.345- 31 1.10 32 1.11 8 1.83 7 1.85
2 0.279 0.394 0.298- 36 1.10 34 1.10 35 1.10 7 1.86
3 0.149 0.454 0.247- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.656 0.650 0.468- 53 1.08 52 1.10 13 1.89 12 1.95
5 0.570 0.581 0.535- 55 1.03 57 1.03 56 1.09 12 1.91
6 0.586 0.775 0.465- 59 1.10 60 1.10 58 1.10 13 1.90
7 0.278 0.487 0.304- 17 1.65 18 1.66 1 1.85 2 1.86
8 0.180 0.534 0.265- 20 1.66 19 1.68 1 1.83 3 1.87
9 0.364 0.534 0.379- 43 1.45 42 1.49 18 1.65 25 1.77
10 0.443 0.469 0.335- 44 1.45 45 1.55 25 1.80 27 1.85
11 0.383 0.415 0.503- 46 1.46 47 1.48 26 1.72 25 1.77
12 0.613 0.579 0.441- 22 1.66 21 1.68 5 1.91 4 1.95
13 0.638 0.733 0.419- 24 1.63 23 1.66 4 1.89 6 1.90
14 0.628 0.422 0.416- 64 1.46 63 1.50 22 1.63 28 1.77
15 0.559 0.325 0.347- 65 1.50 66 1.50 28 1.74 30 1.74
16 0.555 0.369 0.542- 67 1.48 68 1.51 29 1.71 28 1.79
17 0.293 0.517 0.205- 33 0.98 7 1.65
18 0.311 0.513 0.386- 9 1.65 7 1.66
19 0.205 0.561 0.172- 40 0.97 8 1.68
20 0.144 0.594 0.294- 41 0.97 8 1.66
21 0.583 0.593 0.349- 54 0.97 12 1.68
22 0.632 0.501 0.441- 14 1.63 12 1.66
23 0.630 0.719 0.311- 61 0.97 13 1.66
24 0.679 0.786 0.429- 62 0.97 13 1.63
25 0.394 0.461 0.405- 9 1.77 11 1.77 10 1.80
26 0.358 0.458 0.588- 49 1.02 48 1.02 11 1.72
27 0.436 0.556 0.297- 51 0.90 50 1.04 10 1.85
28 0.579 0.376 0.433- 15 1.74 14 1.77 16 1.79
29 0.592 0.386 0.628- 69 1.00 70 1.00 16 1.71
30 0.593 0.261 0.307- 71 1.03 72 1.03 15 1.74
31 0.216 0.496 0.405- 1 1.10
32 0.236 0.574 0.369- 1 1.11
33 0.269 0.541 0.175- 17 0.98
34 0.274 0.371 0.364- 2 1.10
35 0.311 0.375 0.272- 2 1.10
36 0.253 0.376 0.253- 2 1.10
37 0.123 0.460 0.197- 3 1.10
38 0.134 0.437 0.310- 3 1.10
39 0.172 0.413 0.224- 3 1.10
40 0.186 0.583 0.128- 19 0.97
41 0.117 0.580 0.321- 20 0.97
42 0.368 0.553 0.283- 9 1.49
43 0.373 0.589 0.439- 9 1.45
44 0.482 0.459 0.390- 10 1.45
45 0.446 0.413 0.263- 10 1.55
46 0.352 0.361 0.478- 11 1.46
47 0.425 0.387 0.541- 11 1.48
48 0.326 0.474 0.581- 26 1.02
49 0.374 0.486 0.633- 26 1.02
50 0.465 0.579 0.315- 27 1.04
51 0.412 0.584 0.303- 27 0.90
52 0.650 0.651 0.541- 4 1.10
53 0.692 0.646 0.467- 4 1.08
54 0.594 0.623 0.302- 21 0.97
55 0.581 0.606 0.590- 5 1.03
56 0.565 0.530 0.558- 5 1.09
57 0.540 0.596 0.508- 5 1.03
58 0.584 0.825 0.435- 6 1.10
59 0.586 0.783 0.538- 6 1.10
60 0.554 0.751 0.449- 6 1.10
61 0.633 0.755 0.269- 23 0.97
62 0.680 0.814 0.483- 24 0.97
63 0.635 0.416 0.317- 14 1.50
64 0.665 0.395 0.468- 14 1.46
65 0.517 0.292 0.378- 15 1.50
66 0.550 0.367 0.266- 15 1.50
67 0.519 0.418 0.557- 16 1.48
68 0.537 0.299 0.551- 16 1.51
69 0.595 0.434 0.644- 29 1.00
70 0.619 0.359 0.642- 29 1.00
71 0.617 0.272 0.261- 30 1.03
72 0.602 0.221 0.345- 30 1.03
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)
0.225497830 0.524547850 0.345137080
0.279473620 0.393802320 0.298438090
0.149329180 0.453525620 0.246939400
0.655886880 0.650207660 0.467947570
0.570184510 0.580799170 0.534643030
0.585930190 0.774690860 0.465132860
0.278005310 0.486804910 0.303755770
0.179929680 0.533824950 0.265210320
0.363662240 0.533782800 0.379050130
0.443010460 0.468505790 0.334857860
0.383256620 0.414663580 0.502849940
0.613314000 0.578983060 0.441421120
0.637909150 0.733313750 0.419187040
0.628126200 0.421938030 0.416141140
0.559022750 0.325272800 0.347138370
0.555438910 0.368747250 0.542375730
0.292830370 0.516922060 0.205369850
0.310530180 0.513186380 0.385858220
0.205101890 0.561271640 0.172141360
0.144407830 0.593983120 0.294130190
0.583347170 0.593143830 0.348628050
0.631865440 0.500883160 0.441196650
0.630390640 0.718729990 0.311234890
0.678992660 0.786188220 0.429376620
0.394380560 0.460931210 0.404800990
0.357827270 0.457568700 0.588426510
0.435596900 0.555566700 0.296965450
0.578671250 0.375657660 0.432906240
0.591767500 0.385940180 0.627545060
0.592563600 0.261228320 0.306506040
0.215616130 0.496063290 0.404793900
0.236001400 0.574483730 0.368812170
0.268879530 0.540756470 0.174664420
0.274253070 0.370750580 0.364166440
0.311352260 0.375166330 0.271895920
0.253050250 0.376398340 0.253293550
0.122808080 0.459626350 0.197033370
0.133961040 0.436654690 0.309852460
0.171656310 0.413244560 0.224157980
0.186486730 0.582819720 0.128087890
0.116665880 0.579654680 0.320510980
0.368432590 0.552744160 0.283436680
0.373472470 0.589287800 0.438520050
0.482207410 0.459094070 0.390328570
0.445748650 0.412504060 0.263450860
0.352473980 0.361227740 0.477663810
0.425174820 0.387264680 0.540614330
0.325763780 0.473722550 0.581395870
0.374418970 0.486462540 0.633433400
0.465210020 0.578738960 0.315190140
0.412420950 0.583691900 0.302868080
0.650068640 0.651412990 0.540547800
0.691755120 0.645992990 0.466565950
0.594131560 0.623188320 0.302460610
0.580580040 0.606351100 0.590339640
0.565446010 0.529703800 0.558277780
0.540051980 0.596241760 0.508104740
0.583791910 0.824897570 0.435207750
0.585737180 0.782725030 0.537500390
0.553889250 0.751032580 0.448919230
0.633055500 0.755361700 0.269122420
0.680392820 0.813528440 0.482950370
0.635121430 0.415957530 0.317473080
0.665172640 0.395199510 0.468402850
0.517259830 0.291576070 0.378255900
0.549861750 0.366728890 0.265893660
0.518908890 0.417577880 0.556752270
0.537020970 0.298821530 0.550816440
0.595382330 0.434049170 0.644278100
0.618971620 0.359056660 0.642158730
0.617118750 0.271746820 0.260973340
0.601654540 0.221183870 0.345324460
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)
0.22549783 0.52454785 0.34513708
0.27947362 0.39380232 0.29843809
0.14932918 0.45352562 0.24693940
0.65588688 0.65020766 0.46794757
0.57018451 0.58079917 0.53464303
0.58593019 0.77469086 0.46513286
0.27800531 0.48680491 0.30375577
0.17992968 0.53382495 0.26521032
0.36366224 0.53378280 0.37905013
0.44301046 0.46850579 0.33485786
0.38325662 0.41466358 0.50284994
0.61331400 0.57898306 0.44142112
0.63790915 0.73331375 0.41918704
0.62812620 0.42193803 0.41614114
0.55902275 0.32527280 0.34713837
0.55543891 0.36874725 0.54237573
0.29283037 0.51692206 0.20536985
0.31053018 0.51318638 0.38585822
0.20510189 0.56127164 0.17214136
0.14440783 0.59398312 0.29413019
0.58334717 0.59314383 0.34862805
0.63186544 0.50088316 0.44119665
0.63039064 0.71872999 0.31123489
0.67899266 0.78618822 0.42937662
0.39438056 0.46093121 0.40480099
0.35782727 0.45756870 0.58842651
0.43559690 0.55556670 0.29696545
0.57867125 0.37565766 0.43290624
0.59176750 0.38594018 0.62754506
0.59256360 0.26122832 0.30650604
0.21561613 0.49606329 0.40479390
0.23600140 0.57448373 0.36881217
0.26887953 0.54075647 0.17466442
0.27425307 0.37075058 0.36416644
0.31135226 0.37516633 0.27189592
0.25305025 0.37639834 0.25329355
0.12280808 0.45962635 0.19703337
0.13396104 0.43665469 0.30985246
0.17165631 0.41324456 0.22415798
0.18648673 0.58281972 0.12808789
0.11666588 0.57965468 0.32051098
0.36843259 0.55274416 0.28343668
0.37347247 0.58928780 0.43852005
0.48220741 0.45909407 0.39032857
0.44574865 0.41250406 0.26345086
0.35247398 0.36122774 0.47766381
0.42517482 0.38726468 0.54061433
0.32576378 0.47372255 0.58139587
0.37441897 0.48646254 0.63343340
0.46521002 0.57873896 0.31519014
0.41242095 0.58369190 0.30286808
0.65006864 0.65141299 0.54054780
0.69175512 0.64599299 0.46656595
0.59413156 0.62318832 0.30246061
0.58058004 0.60635110 0.59033964
0.56544601 0.52970380 0.55827778
0.54005198 0.59624176 0.50810474
0.58379191 0.82489757 0.43520775
0.58573718 0.78272503 0.53750039
0.55388925 0.75103258 0.44891923
0.63305550 0.75536170 0.26912242
0.68039282 0.81352844 0.48295037
0.63512143 0.41595753 0.31747308
0.66517264 0.39519951 0.46840285
0.51725983 0.29157607 0.37825590
0.54986175 0.36672889 0.26589366
0.51890889 0.41757788 0.55675227
0.53702097 0.29882153 0.55081644
0.59538233 0.43404917 0.64427810
0.61897162 0.35905666 0.64215873
0.61711875 0.27174682 0.26097334
0.60165454 0.22118387 0.34532446
position of ions in cartesian coordinates (Angst):
6.76493490 10.49095700 5.17705620
8.38420860 7.87604640 4.47657135
4.47987540 9.07051240 3.70409100
19.67660640 13.00415320 7.01921355
17.10553530 11.61598340 8.01964545
17.57790570 15.49381720 6.97699290
8.34015930 9.73609820 4.55633655
5.39789040 10.67649900 3.97815480
10.90986720 10.67565600 5.68575195
13.29031380 9.37011580 5.02286790
11.49769860 8.29327160 7.54274910
18.39942000 11.57966120 6.62131680
19.13727450 14.66627500 6.28780560
18.84378600 8.43876060 6.24211710
16.77068250 6.50545600 5.20707555
16.66316730 7.37494500 8.13563595
8.78491110 10.33844120 3.08054775
9.31590540 10.26372760 5.78787330
6.15305670 11.22543280 2.58212040
4.33223490 11.87966240 4.41195285
17.50041510 11.86287660 5.22942075
18.95596320 10.01766320 6.61794975
18.91171920 14.37459980 4.66852335
20.36977980 15.72376440 6.44064930
11.83141680 9.21862420 6.07201485
10.73481810 9.15137400 8.82639765
13.06790700 11.11133400 4.45448175
17.36013750 7.51315320 6.49359360
17.75302500 7.71880360 9.41317590
17.77690800 5.22456640 4.59759060
6.46848390 9.92126580 6.07190850
7.08004200 11.48967460 5.53218255
8.06638590 10.81512940 2.61996630
8.22759210 7.41501160 5.46249660
9.34056780 7.50332660 4.07843880
7.59150750 7.52796680 3.79940325
3.68424240 9.19252700 2.95550055
4.01883120 8.73309380 4.64778690
5.14968930 8.26489120 3.36236970
5.59460190 11.65639440 1.92131835
3.49997640 11.59309360 4.80766470
11.05297770 11.05488320 4.25155020
11.20417410 11.78575600 6.57780075
14.46622230 9.18188140 5.85492855
13.37245950 8.25008120 3.95176290
10.57421940 7.22455480 7.16495715
12.75524460 7.74529360 8.10921495
9.77291340 9.47445100 8.72093805
11.23256910 9.72925080 9.50150100
13.95630060 11.57477920 4.72785210
12.37262850 11.67383800 4.54302120
19.50205920 13.02825980 8.10821700
20.75265360 12.91985980 6.99848925
17.82394680 12.46376640 4.53690915
17.41740120 12.12702200 8.85509460
16.96338030 10.59407600 8.37416670
16.20155940 11.92483520 7.62157110
17.51375730 16.49795140 6.52811625
17.57211540 15.65450060 8.06250585
16.61667750 15.02065160 6.73378845
18.99166500 15.10723400 4.03683630
20.41178460 16.27056880 7.24425555
19.05364290 8.31915060 4.76209620
19.95517920 7.90399020 7.02604275
15.51779490 5.83152140 5.67383850
16.49585250 7.33457780 3.98840490
15.56726670 8.35155760 8.35128405
16.11062910 5.97643060 8.26224660
17.86146990 8.68098340 9.66417150
18.56914860 7.18113320 9.63238095
18.51356250 5.43493640 3.91460010
18.04963620 4.42367740 5.17986690
--------------------------------------------------------------------------------------------------------
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 563018. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7986. 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 2391
Maximum index for augmentation-charges 1423 (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) : 0.1454619E+04 (-0.4424624E+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 = 15182.17799448
-Hartree energ DENC = -20691.36842195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.53058612
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02792944
eigenvalues EBANDS = -1106.54310716
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1454.61907423 eV
energy without entropy = 1454.64700367 energy(sigma->0) = 1454.62838404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1222323E+04 (-0.1145678E+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 = 15182.17799448
-Hartree energ DENC = -20691.36842195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.53058612
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01548638
eigenvalues EBANDS = -2328.90996710
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.29563011 eV
energy without entropy = 232.28014373 energy(sigma->0) = 232.29046799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5946028E+03 (-0.5910561E+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 = 15182.17799448
-Hartree energ DENC = -20691.36842195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.53058612
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01242355
eigenvalues EBANDS = -2923.50975357
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.30721918 eV
energy without entropy = -362.31964273 energy(sigma->0) = -362.31136037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6891485E+02 (-0.6862377E+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 = 15182.17799448
-Hartree energ DENC = -20691.36842195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.53058612
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01385606
eigenvalues EBANDS = -2992.42603914
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.22207225 eV
energy without entropy = -431.23592831 energy(sigma->0) = -431.22669094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1574724E+01 (-0.1572125E+01)
number of electron 183.9999937 magnetization
augmentation part 8.3325594 magnetization
Broyden mixing:
rms(total) = 0.42852E+01 rms(broyden)= 0.42827E+01
rms(prec ) = 0.44475E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.17799448
-Hartree energ DENC = -20691.36842195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.53058612
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01395563
eigenvalues EBANDS = -2994.00086241
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.79679595 eV
energy without entropy = -432.81075158 energy(sigma->0) = -432.80144782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4681205E+02 (-0.1520823E+02)
number of electron 183.9999950 magnetization
augmentation part 6.4050775 magnetization
Broyden mixing:
rms(total) = 0.21010E+01 rms(broyden)= 0.21002E+01
rms(prec ) = 0.21393E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1407
1.1407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.17799448
-Hartree energ DENC = -21122.74886671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.99128343
PAW double counting = 10082.64532476 -9937.15909677
entropy T*S EENTRO = 0.03555371
eigenvalues EBANDS = -2536.16864748
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.98474898 eV
energy without entropy = -386.02030269 energy(sigma->0) = -385.99660022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3530554E+01 (-0.1283896E+01)
number of electron 183.9999951 magnetization
augmentation part 6.1217405 magnetization
Broyden mixing:
rms(total) = 0.10468E+01 rms(broyden)= 0.10466E+01
rms(prec ) = 0.10721E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
1.2759 1.2759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.17799448
-Hartree energ DENC = -21263.94069941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.04464304
PAW double counting = 14930.10293805 -14785.31213270
entropy T*S EENTRO = 0.03205641
eigenvalues EBANDS = -2398.80070026
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45419479 eV
energy without entropy = -382.48625120 energy(sigma->0) = -382.46488026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1470691E+01 (-0.2025326E+00)
number of electron 183.9999951 magnetization
augmentation part 6.2054725 magnetization
Broyden mixing:
rms(total) = 0.43285E+00 rms(broyden)= 0.43280E+00
rms(prec ) = 0.45189E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4760
2.2711 1.0785 1.0785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.17799448
-Hartree energ DENC = -21339.38044917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.07556812
PAW double counting = 17110.25533341 -16965.70174263
entropy T*S EENTRO = 0.03593439
eigenvalues EBANDS = -2325.68784769
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.98350348 eV
energy without entropy = -381.01943787 energy(sigma->0) = -380.99548161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5691369E+00 (-0.6952378E-01)
number of electron 183.9999951 magnetization
augmentation part 6.1766384 magnetization
Broyden mixing:
rms(total) = 0.92402E-01 rms(broyden)= 0.92330E-01
rms(prec ) = 0.11282E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3757
2.2989 1.1883 1.0078 1.0078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.17799448
-Hartree energ DENC = -21425.45962868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.28863060
PAW double counting = 18757.44597487 -18613.19179532
entropy T*S EENTRO = 0.02177280
eigenvalues EBANDS = -2242.93902091
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.41436657 eV
energy without entropy = -380.43613937 energy(sigma->0) = -380.42162417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5678956E-01 (-0.1019172E-01)
number of electron 183.9999952 magnetization
augmentation part 6.1662105 magnetization
Broyden mixing:
rms(total) = 0.70312E-01 rms(broyden)= 0.70295E-01
rms(prec ) = 0.87018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3581
2.2193 0.8853 1.0965 1.0965 1.4929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.17799448
-Hartree energ DENC = -21447.25943014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.84661769
PAW double counting = 18825.31810209 -18681.02130800
entropy T*S EENTRO = 0.02158623
eigenvalues EBANDS = -2221.68284495
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.35757701 eV
energy without entropy = -380.37916324 energy(sigma->0) = -380.36477242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3373434E-01 (-0.2810899E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1676394 magnetization
Broyden mixing:
rms(total) = 0.41360E-01 rms(broyden)= 0.41342E-01
rms(prec ) = 0.57825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4505
2.3018 2.3018 1.1240 1.1240 0.9052 0.9461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.17799448
-Hartree energ DENC = -21465.53986487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12141648
PAW double counting = 18809.16689930 -18664.79283526
entropy T*S EENTRO = 0.03015073
eigenvalues EBANDS = -2203.72930914
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.32384267 eV
energy without entropy = -380.35399340 energy(sigma->0) = -380.33389292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2510136E-01 (-0.2909340E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1647881 magnetization
Broyden mixing:
rms(total) = 0.37734E-01 rms(broyden)= 0.37702E-01
rms(prec ) = 0.48031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3720
2.4574 2.4574 1.0757 1.0757 0.9531 0.9531 0.6317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.17799448
-Hartree energ DENC = -21488.41204677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52771779
PAW double counting = 18805.45971369 -18661.03352207
entropy T*S EENTRO = 0.03208026
eigenvalues EBANDS = -2181.29238429
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.29874132 eV
energy without entropy = -380.33082158 energy(sigma->0) = -380.30943474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1468970E-02 (-0.1351030E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1628121 magnetization
Broyden mixing:
rms(total) = 0.24570E-01 rms(broyden)= 0.24479E-01
rms(prec ) = 0.35223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4186
3.0477 2.5334 1.0638 1.0638 1.1416 1.1416 0.9274 0.4296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.17799448
-Hartree energ DENC = -21496.47566127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63840576
PAW double counting = 18796.41152919 -18651.97158340
entropy T*S EENTRO = 0.03438183
eigenvalues EBANDS = -2173.35404453
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.29727235 eV
energy without entropy = -380.33165418 energy(sigma->0) = -380.30873296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1080865E-02 (-0.7820548E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1612636 magnetization
Broyden mixing:
rms(total) = 0.21737E-01 rms(broyden)= 0.21679E-01
rms(prec ) = 0.27781E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4191
3.1665 2.5173 1.3143 1.3143 1.0579 1.0579 1.0720 0.8871 0.3843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.17799448
-Hartree energ DENC = -21511.74257229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.82983909
PAW double counting = 18780.51688139 -18636.05264959
entropy T*S EENTRO = 0.03006065
eigenvalues EBANDS = -2158.29961253
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.29835321 eV
energy without entropy = -380.32841386 energy(sigma->0) = -380.30837343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9400636E-02 (-0.5917048E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1600570 magnetization
Broyden mixing:
rms(total) = 0.10718E-01 rms(broyden)= 0.10684E-01
rms(prec ) = 0.15812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4870
3.8393 2.4836 1.7958 1.1272 1.1272 1.1347 1.1347 0.9238 0.9238 0.3794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.17799448
-Hartree energ DENC = -21519.93257524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89920553
PAW double counting = 18772.58352312 -18628.12000370
entropy T*S EENTRO = 0.03049009
eigenvalues EBANDS = -2150.18809372
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.30775385 eV
energy without entropy = -380.33824394 energy(sigma->0) = -380.31791721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1179728E-01 (-0.4211709E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1597118 magnetization
Broyden mixing:
rms(total) = 0.20612E-01 rms(broyden)= 0.20568E-01
rms(prec ) = 0.23605E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6451
5.4071 2.5222 2.3622 1.3181 1.0625 1.0625 1.1526 1.1526 0.9357 0.7478
0.3724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.17799448
-Hartree energ DENC = -21529.19792332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95551203
PAW double counting = 18759.02220552 -18614.55232080
entropy T*S EENTRO = 0.02809916
eigenvalues EBANDS = -2140.99482379
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.31955113 eV
energy without entropy = -380.34765028 energy(sigma->0) = -380.32891751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9478438E-02 (-0.3722406E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1605148 magnetization
Broyden mixing:
rms(total) = 0.62138E-02 rms(broyden)= 0.61243E-02
rms(prec ) = 0.72823E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5582
5.2440 2.5372 2.2952 1.3801 1.0879 1.0879 1.1735 1.1735 0.8765 0.7349
0.7349 0.3723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.17799448
-Hartree energ DENC = -21535.12271240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.97671896
PAW double counting = 18753.74495123 -18609.27216446
entropy T*S EENTRO = 0.02887415
eigenvalues EBANDS = -2135.10439712
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.32902956 eV
energy without entropy = -380.35790372 energy(sigma->0) = -380.33865428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3581770E-02 (-0.7603827E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1605490 magnetization
Broyden mixing:
rms(total) = 0.54614E-02 rms(broyden)= 0.54578E-02
rms(prec ) = 0.64025E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5201
5.3733 2.6021 2.4399 1.1817 1.2231 1.2231 1.1221 1.1221 0.7923 0.7923
0.7701 0.7468 0.3724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.17799448
-Hartree energ DENC = -21535.53211795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.97711153
PAW double counting = 18756.82905467 -18612.35752115
entropy T*S EENTRO = 0.02873701
eigenvalues EBANDS = -2134.69757552
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.33261133 eV
energy without entropy = -380.36134835 energy(sigma->0) = -380.34219034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3871334E-02 (-0.2278006E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1599445 magnetization
Broyden mixing:
rms(total) = 0.32917E-02 rms(broyden)= 0.32912E-02
rms(prec ) = 0.42319E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6465
6.3395 3.0665 2.4202 1.7078 1.3596 1.3596 0.9103 0.9103 1.0422 1.0422
0.9197 0.9197 0.6815 0.3723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.17799448
-Hartree energ DENC = -21536.24769095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.97727987
PAW double counting = 18762.59784782 -18618.12809071
entropy T*S EENTRO = 0.02880059
eigenvalues EBANDS = -2133.98432936
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.33648267 eV
energy without entropy = -380.36528325 energy(sigma->0) = -380.34608286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6976270E-02 (-0.4248390E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1597337 magnetization
Broyden mixing:
rms(total) = 0.22225E-02 rms(broyden)= 0.22214E-02
rms(prec ) = 0.26856E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6745
6.8743 3.2474 2.2427 2.2427 1.1598 1.1598 1.2334 1.1786 1.1786 0.8841
0.8841 0.9444 0.7576 0.7576 0.3724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.17799448
-Hartree energ DENC = -21537.71399660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.97178177
PAW double counting = 18768.67737914 -18624.20747505
entropy T*S EENTRO = 0.02879567
eigenvalues EBANDS = -2132.51964395
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.34345894 eV
energy without entropy = -380.37225461 energy(sigma->0) = -380.35305750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2678612E-02 (-0.1294965E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1597198 magnetization
Broyden mixing:
rms(total) = 0.18007E-02 rms(broyden)= 0.18003E-02
rms(prec ) = 0.21478E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6929
7.1152 3.5297 2.2601 2.2601 1.3665 1.3665 0.9625 0.9625 1.0882 1.0882
1.1075 1.1075 0.8890 0.8890 0.7214 0.3723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.17799448
-Hartree energ DENC = -21538.10971340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.96754211
PAW double counting = 18768.33334750 -18623.86259331
entropy T*S EENTRO = 0.02877522
eigenvalues EBANDS = -2132.12319575
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.34613755 eV
energy without entropy = -380.37491277 energy(sigma->0) = -380.35572929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1966865E-02 (-0.1143347E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1598003 magnetization
Broyden mixing:
rms(total) = 0.17876E-02 rms(broyden)= 0.17872E-02
rms(prec ) = 0.20227E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7247
7.5474 3.9309 2.3688 2.3688 1.4996 1.2734 1.2734 1.3302 0.8893 0.8893
1.0654 1.0654 0.9576 0.9576 0.8226 0.7079 0.3723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.17799448
-Hartree energ DENC = -21538.26373343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.96273917
PAW double counting = 18766.70798024 -18622.23687604
entropy T*S EENTRO = 0.02872083
eigenvalues EBANDS = -2131.96663526
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.34810442 eV
energy without entropy = -380.37682524 energy(sigma->0) = -380.35767802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.8032959E-03 (-0.2751612E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1597826 magnetization
Broyden mixing:
rms(total) = 0.90969E-03 rms(broyden)= 0.90476E-03
rms(prec ) = 0.10410E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7686
8.0067 4.3413 2.5188 2.5188 1.4412 1.4412 1.3755 1.3755 0.9190 0.9190
1.0362 1.0362 1.0475 1.0475 0.8295 0.8295 0.7798 0.3723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.17799448
-Hartree energ DENC = -21538.36719852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.96155997
PAW double counting = 18766.94516953 -18622.47420172
entropy T*S EENTRO = 0.02866440
eigenvalues EBANDS = -2131.86260145
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.34890771 eV
energy without entropy = -380.37757211 energy(sigma->0) = -380.35846251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5948836E-03 (-0.3315082E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1598359 magnetization
Broyden mixing:
rms(total) = 0.63789E-03 rms(broyden)= 0.63725E-03
rms(prec ) = 0.73948E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7710
8.0801 4.8219 2.5499 2.5499 1.3157 1.3157 1.4661 1.4661 1.3915 0.9397
0.9397 0.9789 0.9789 1.0100 1.0100 0.8673 0.8673 0.7279 0.3723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.17799448
-Hartree energ DENC = -21538.40503004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95982130
PAW double counting = 18766.71030789 -18622.23920873
entropy T*S EENTRO = 0.02870379
eigenvalues EBANDS = -2131.82379688
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.34950259 eV
energy without entropy = -380.37820638 energy(sigma->0) = -380.35907052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2403943E-03 (-0.5864368E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1598267 magnetization
Broyden mixing:
rms(total) = 0.32011E-03 rms(broyden)= 0.31911E-03
rms(prec ) = 0.39022E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7926
8.3855 4.9981 2.6564 2.6564 1.7368 1.7368 1.3566 1.3566 0.9238 0.9238
1.1837 1.1837 1.0319 1.0319 0.9828 0.8924 0.8924 0.8092 0.7410 0.3723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.17799448
-Hartree energ DENC = -21538.42147765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95955057
PAW double counting = 18766.87271966 -18622.40163404
entropy T*S EENTRO = 0.02871705
eigenvalues EBANDS = -2131.80731866
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.34974299 eV
energy without entropy = -380.37846003 energy(sigma->0) = -380.35931534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1612101E-03 (-0.4871712E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1598524 magnetization
Broyden mixing:
rms(total) = 0.29147E-03 rms(broyden)= 0.29139E-03
rms(prec ) = 0.33590E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8113
8.4603 5.4762 2.8987 2.4981 1.9129 1.9129 1.3929 1.3929 0.3723 0.9580
0.9580 1.0204 1.0204 1.0605 1.0605 1.1049 1.1049 1.0510 0.8242 0.8242
0.7320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.17799448
-Hartree energ DENC = -21538.43984329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95937763
PAW double counting = 18767.02318751 -18622.55204795
entropy T*S EENTRO = 0.02871285
eigenvalues EBANDS = -2131.78899102
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.34990420 eV
energy without entropy = -380.37861705 energy(sigma->0) = -380.35947515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1037622E-03 (-0.3194994E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1598274 magnetization
Broyden mixing:
rms(total) = 0.20463E-03 rms(broyden)= 0.20453E-03
rms(prec ) = 0.23212E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8426
8.5521 5.8872 3.2223 2.4478 2.0290 1.9181 1.9181 1.1831 1.1831 0.9288
0.9288 1.2992 1.1756 1.1756 1.0414 1.0414 0.3723 0.8500 0.8500 0.9109
0.8924 0.7302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.17799448
-Hartree energ DENC = -21538.45408547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95973552
PAW double counting = 18767.51416742 -18623.04318066
entropy T*S EENTRO = 0.02872786
eigenvalues EBANDS = -2131.77507271
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.35000796 eV
energy without entropy = -380.37873582 energy(sigma->0) = -380.35958391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5453895E-04 (-0.2528523E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1597801 magnetization
Broyden mixing:
rms(total) = 0.21137E-03 rms(broyden)= 0.21131E-03
rms(prec ) = 0.22382E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8441
8.6371 5.9755 3.4612 2.4922 2.2925 1.9142 1.9142 1.5856 1.1152 1.1152
0.3723 0.9376 0.9376 1.1655 1.1655 1.0208 1.0208 0.9515 0.9515 0.9545
0.8502 0.8502 0.7341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.17799448
-Hartree energ DENC = -21538.47405649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.96016806
PAW double counting = 18767.61561082 -18623.14471813
entropy T*S EENTRO = 0.02872482
eigenvalues EBANDS = -2131.75549165
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.35006250 eV
energy without entropy = -380.37878732 energy(sigma->0) = -380.35963744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1925079E-04 (-0.9830871E-07)
number of electron 183.9999952 magnetization
augmentation part 6.1597795 magnetization
Broyden mixing:
rms(total) = 0.13419E-03 rms(broyden)= 0.13416E-03
rms(prec ) = 0.14433E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8683
8.7147 6.2014 3.7427 2.5024 2.5024 2.1367 2.1367 1.7102 1.1169 1.1169
0.3723 0.9294 0.9294 1.1631 1.1631 1.1818 1.0579 1.0579 0.9646 0.8605
0.8605 0.8432 0.8432 0.7304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.17799448
-Hartree energ DENC = -21538.47860753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.96003084
PAW double counting = 18767.25800439 -18622.78705429
entropy T*S EENTRO = 0.02872116
eigenvalues EBANDS = -2131.75087640
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.35008175 eV
energy without entropy = -380.37880291 energy(sigma->0) = -380.35965547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1701079E-04 (-0.8212910E-07)
number of electron 183.9999952 magnetization
augmentation part 6.1597932 magnetization
Broyden mixing:
rms(total) = 0.76748E-04 rms(broyden)= 0.76684E-04
rms(prec ) = 0.84809E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8638
8.7803 6.3707 3.9925 2.5598 2.5598 1.9805 1.9805 1.6298 1.6298 1.1595
1.1595 0.9298 0.9298 0.3723 1.1209 1.1209 1.0845 1.0845 0.9559 0.9559
0.9733 0.7326 0.8472 0.8472 0.8368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.17799448
-Hartree energ DENC = -21538.48404864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95994629
PAW double counting = 18767.04677291 -18622.57577025
entropy T*S EENTRO = 0.02871524
eigenvalues EBANDS = -2131.74541438
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.35009876 eV
energy without entropy = -380.37881400 energy(sigma->0) = -380.35967051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4749802E-05 (-0.2861100E-07)
number of electron 183.9999952 magnetization
augmentation part 6.1597932 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15182.17799448
-Hartree energ DENC = -21538.48578029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95998854
PAW double counting = 18767.14266175 -18622.67167183
entropy T*S EENTRO = 0.02871145
eigenvalues EBANDS = -2131.74371320
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.35010351 eV
energy without entropy = -380.37881496 energy(sigma->0) = -380.35967400
--------------------------------------------------------------------------------------------------------
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 -57.3239 2 -57.3568 3 -57.8689 4 -57.8167 5 -57.3210
6 -57.8744 7 -92.8746 8 -93.3075 9 -92.8637 10 -93.4008
11 -92.7629 12 -93.5261 13 -93.5701 14 -93.1956 15 -92.7461
16 -93.0023 17 -79.3568 18 -79.3793 19 -80.3307 20 -80.1233
21 -79.7533 22 -79.9757 23 -80.3936 24 -80.3691 25 -71.8139
26 -72.2722 27 -72.3041 28 -72.0504 29 -72.5425 30 -72.0556
31 -41.5898 32 -41.4370 33 -43.4401 34 -41.1431 35 -41.1119
36 -41.2332 37 -41.6831 38 -41.7122 39 -41.6428 40 -44.7033
41 -44.6305 42 -39.7297 43 -40.1007 44 -40.3678 45 -39.8427
46 -39.7594 47 -39.9059 48 -42.8942 49 -42.9575 50 -42.6110
51 -45.0645 52 -41.8239 53 -41.8988 54 -43.9191 55 -42.0137
56 -41.3500 57 -41.8128 58 -41.6714 59 -41.6938 60 -41.5802
61 -44.7517 62 -44.7897 63 -39.8024 64 -39.9841 65 -39.7674
66 -39.6356 67 -39.9316 68 -39.8856 69 -43.4305 70 -43.4066
71 -42.6988 72 -42.7183
E-fermi : -5.0207 XC(G=0): -1.0233 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0815 2.00000
2 -24.9156 2.00000
3 -24.5592 2.00000
4 -24.3794 2.00000
5 -24.2777 2.00000
6 -23.9612 2.00000
7 -23.8147 2.00000
8 -23.4379 2.00000
9 -21.0017 2.00000
10 -20.8070 2.00000
11 -20.3511 2.00000
12 -20.1628 2.00000
13 -19.5381 2.00000
14 -19.2605 2.00000
15 -17.2365 2.00000
16 -17.1602 2.00000
17 -16.8538 2.00000
18 -16.6157 2.00000
19 -16.4584 2.00000
20 -16.2187 2.00000
21 -13.8191 2.00000
22 -13.5858 2.00000
23 -13.5002 2.00000
24 -13.2906 2.00000
25 -12.9507 2.00000
26 -12.8503 2.00000
27 -12.6012 2.00000
28 -12.4879 2.00000
29 -12.4621 2.00000
30 -12.3037 2.00000
31 -11.9354 2.00000
32 -11.8002 2.00000
33 -11.6395 2.00000
34 -11.5463 2.00000
35 -11.3197 2.00000
36 -11.1368 2.00000
37 -10.6159 2.00000
38 -10.2869 2.00000
39 -10.2814 2.00000
40 -10.0838 2.00000
41 -10.0153 2.00000
42 -9.8619 2.00000
43 -9.7585 2.00000
44 -9.6948 2.00000
45 -9.6359 2.00000
46 -9.6336 2.00000
47 -9.5032 2.00000
48 -9.3888 2.00000
49 -9.3488 2.00000
50 -9.2178 2.00000
51 -9.1746 2.00000
52 -9.1313 2.00000
53 -9.0855 2.00000
54 -9.0305 2.00000
55 -8.9526 2.00000
56 -8.8830 2.00000
57 -8.8347 2.00000
58 -8.7749 2.00000
59 -8.5909 2.00000
60 -8.5318 2.00000
61 -8.4623 2.00000
62 -8.3753 2.00000
63 -8.2344 2.00000
64 -8.1645 2.00000
65 -8.1436 2.00000
66 -8.0902 2.00000
67 -8.0069 2.00000
68 -7.8456 2.00000
69 -7.7841 2.00000
70 -7.7041 2.00000
71 -7.5974 2.00000
72 -7.5708 2.00000
73 -7.5228 2.00000
74 -7.3157 2.00000
75 -7.2982 2.00000
76 -7.2782 2.00000
77 -7.0174 2.00000
78 -6.9563 2.00000
79 -6.9396 2.00000
80 -6.7491 2.00000
81 -6.6573 2.00000
82 -6.5254 2.00000
83 -6.4643 2.00000
84 -6.3526 2.00000
85 -6.1581 2.00000
86 -6.0561 2.00000
87 -5.8281 2.00000
88 -5.6931 2.00002
89 -5.6352 2.00012
90 -5.4237 2.01523
91 -5.2129 2.04119
92 -5.1679 1.94343
93 -0.8529 -0.00000
94 -0.6914 -0.00000
95 -0.5150 -0.00000
96 -0.3082 -0.00000
97 -0.2562 -0.00000
98 -0.1777 -0.00000
99 -0.1347 -0.00000
100 0.0290 -0.00000
101 0.0826 -0.00000
102 0.1916 -0.00000
103 0.2256 -0.00000
104 0.2476 -0.00000
105 0.3508 0.00000
106 0.4137 0.00000
107 0.4457 0.00000
108 0.4874 0.00000
109 0.5493 0.00000
110 0.5765 0.00000
111 0.5810 0.00000
112 0.6843 0.00000
113 0.6996 0.00000
114 0.7105 0.00000
115 0.7346 0.00000
116 0.7638 0.00000
117 0.7879 0.00000
118 0.8309 0.00000
119 0.8407 0.00000
120 0.8560 0.00000
121 0.8981 0.00000
122 0.9223 0.00000
123 0.9551 0.00000
124 0.9776 0.00000
125 1.0030 0.00000
126 1.0640 0.00000
127 1.0783 0.00000
128 1.0896 0.00000
129 1.1603 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
10.166 13.518 0.001 0.003 -0.001 -0.003 -0.010 0.001
13.518 17.974 0.001 0.004 -0.001 -0.004 -0.013 0.002
0.001 0.001 -4.301 0.002 -0.003 8.415 -0.003 0.006
0.003 0.004 0.002 -4.300 0.000 -0.003 8.412 -0.001
-0.001 -0.001 -0.003 0.000 -4.295 0.006 -0.001 8.403
-0.003 -0.004 8.415 -0.003 0.006 -18.599 0.005 -0.011
-0.010 -0.013 -0.003 8.412 -0.001 0.005 -18.593 0.002
0.001 0.002 0.006 -0.001 8.403 -0.011 0.002 -18.574
total augmentation occupancy for first ion, spin component: 1
7.482 -3.205 0.076 0.167 0.007 0.011 0.027 0.002
-3.205 1.401 -0.058 -0.138 0.006 -0.006 -0.015 -0.001
0.076 -0.058 1.594 -0.007 -0.011 0.139 -0.004 0.006
0.167 -0.138 -0.007 1.606 0.021 -0.004 0.135 0.001
0.007 0.006 -0.011 0.021 1.657 0.006 0.001 0.129
0.011 -0.006 0.139 -0.004 0.006 0.012 -0.001 0.001
0.027 -0.015 -0.004 0.135 0.001 -0.001 0.012 0.000
0.002 -0.001 0.006 0.001 0.129 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 4425.91320 4615.60063 6140.65175 489.58810 -580.65347 1152.06273
Hartree 6398.89168 6757.93962 8381.65337 473.88993 -488.62403 1074.38485
E(xc) -724.09156 -724.89238 -724.68719 0.06652 -0.55071 -0.16000
Local -12795.57586-13365.57248-16500.02057 -971.70976 1042.99636 -2214.88619
n-local -69.07916 -64.40919 -66.58430 -1.03875 2.87191 4.12633
augment 10.75218 10.61362 9.61239 0.02317 1.42620 -0.86294
Kinetic 2745.40410 2746.36174 2734.01120 7.45070 25.63177 -13.07271
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.9773140 -11.5957074 -12.6006039 -1.7301050 3.0980383 1.5920830
in kB 0.8860600 -2.0642644 -2.2431558 -0.3079928 0.5515119 0.2834221
external PRESSURE = -1.1404534 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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0.670E+02 0.191E+03 0.281E+02 -.665E+02 -.188E+03 -.277E+02 -.547E+00 -.296E+01 -.409E+00 0.784E-04 0.220E-04 0.492E-04
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-.385E+02 -.796E+02 -.815E+02 0.391E+02 0.842E+02 0.880E+02 -.570E+00 -.471E+01 -.668E+01 -.612E-05 -.254E-04 0.506E-04
-.429E+02 0.142E+02 0.547E+02 0.434E+02 -.145E+02 -.577E+02 -.419E+00 0.181E+00 0.300E+01 0.185E-04 0.314E-04 -.604E-05
-.713E+02 0.327E+02 -.176E+02 0.741E+02 -.343E+02 0.196E+02 -.250E+01 0.112E+01 -.176E+01 0.977E-05 0.121E-04 -.197E-05
0.343E+02 0.460E+02 0.116E+01 -.368E+02 -.472E+02 -.157E+00 0.256E+01 0.143E+01 -.857E+00 -.381E-04 0.108E-04 0.142E-04
0.464E+01 0.879E+00 0.535E+02 -.519E+01 0.777E+00 -.558E+02 0.581E+00 -.165E+01 0.249E+01 -.181E-04 0.372E-04 -.123E-05
0.314E+02 -.348E+01 -.295E+02 -.338E+02 0.563E+01 0.299E+02 0.235E+01 -.202E+01 -.477E+00 -.151E-04 0.799E-05 -.380E-05
0.158E+02 0.586E+02 -.239E+02 -.167E+02 -.611E+02 0.242E+02 0.115E+01 0.277E+01 -.270E+00 -.674E-05 -.194E-05 -.108E-04
-.246E+02 -.561E+02 -.584E+02 0.255E+02 0.641E+02 0.607E+02 -.747E+00 -.730E+01 -.197E+01 0.663E-05 0.229E-04 -.422E-05
-.798E+02 0.571E+02 -.465E+02 0.864E+02 -.616E+02 0.483E+02 -.613E+01 0.411E+01 -.174E+01 0.250E-04 -.924E-05 -.138E-04
-.695E+02 0.128E+02 0.660E+02 0.742E+02 -.114E+02 -.704E+02 -.493E+01 -.140E+01 0.473E+01 0.302E-04 0.434E-04 -.971E-05
-.340E+02 0.852E+02 -.290E+02 0.356E+02 -.903E+02 0.327E+02 -.177E+01 0.547E+01 -.388E+01 0.157E-05 0.623E-05 0.413E-04
-----------------------------------------------------------------------------------------------
0.294E+02 -.399E+02 -.193E+02 -.156E-12 -.242E-12 0.178E-12 -.293E+02 0.399E+02 0.193E+02 0.407E-03 -.559E-03 0.479E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.76493 10.49096 5.17706 -0.275745 0.054805 0.032567
8.38421 7.87605 4.47657 -0.064581 -0.067697 -0.002206
4.47988 9.07051 3.70409 -0.061448 -0.012031 -0.006311
19.67661 13.00415 7.01921 -1.668940 -0.447052 0.197874
17.10554 11.61598 8.01965 1.712222 -2.244218 -1.591545
17.57791 15.49382 6.97699 -0.025108 0.038600 -0.042190
8.34016 9.73610 4.55634 0.143841 -0.009436 0.301298
5.39789 10.67650 3.97815 -0.124947 0.018631 -0.113887
10.90987 10.67566 5.68575 -0.819283 -1.300351 -0.133986
13.29031 9.37012 5.02287 -2.257878 0.674732 -0.151832
11.49770 8.29327 7.54275 0.178818 0.507530 -0.409652
18.39942 11.57966 6.62132 -0.446529 0.299095 0.133841
19.13727 14.66628 6.28781 -0.825167 -0.716788 0.330745
18.84379 8.43876 6.24212 -0.383086 -0.634730 -0.733027
16.77068 6.50546 5.20708 -0.038078 -0.485939 -0.834127
16.66317 7.37494 8.13564 -0.043086 -0.419383 -0.610333
8.78491 10.33844 3.08055 0.019365 -0.052983 0.100449
9.31591 10.26373 5.78787 0.222442 -0.038341 0.236022
6.15306 11.22543 2.58212 -0.010257 -0.081657 0.149846
4.33223 11.87966 4.41195 0.001853 0.077028 -0.152153
17.50042 11.86288 5.22942 0.356942 -0.191785 0.420010
18.95596 10.01766 6.61795 -0.086438 1.042923 0.078852
18.91172 14.37460 4.66852 0.146884 -0.064509 -0.299431
20.36978 15.72376 6.44065 0.803875 0.836566 0.174583
11.83142 9.21862 6.07201 0.834009 0.386006 -0.442522
10.73482 9.15137 8.82640 -0.181551 0.200619 0.025323
13.06791 11.11133 4.45448 9.217379 -5.849303 -0.067168
17.36014 7.51315 6.49359 0.302445 0.604584 1.136862
17.75303 7.71880 9.41318 -0.476704 -0.246783 -0.276175
17.77691 5.22457 4.59759 0.256923 -0.024133 0.100567
6.46848 9.92127 6.07191 -0.123955 0.005711 -0.006576
7.08004 11.48967 5.53218 -0.085040 -0.067379 -0.050229
8.06639 10.81513 2.61997 -0.091300 0.061142 -0.021608
8.22759 7.41501 5.46250 -0.018216 0.004584 0.008694
9.34057 7.50333 4.07844 -0.001370 0.089911 0.011094
7.59151 7.52797 3.79940 -0.043230 -0.116127 -0.042627
3.68424 9.19253 2.95550 -0.065210 -0.067318 -0.029126
4.01883 8.73309 4.64779 -0.023038 -0.006636 -0.059027
5.14969 8.26489 3.36237 -0.019741 0.078955 0.000055
5.59460 11.65639 1.92132 -0.102614 0.095058 -0.142936
3.49998 11.59309 4.80766 -0.228232 -0.004012 0.090965
11.05298 11.05488 4.25155 -1.081487 -0.209314 0.153582
11.20417 11.78576 6.57780 0.008461 0.513737 0.473201
14.46622 9.18188 5.85493 0.755731 0.287709 0.220692
13.37246 8.25008 3.95176 -0.197708 0.891028 0.362435
10.57422 7.22455 7.16496 -0.327834 -0.443277 -0.076872
12.75524 7.74529 8.10921 0.193470 -0.021871 -0.088088
9.77291 9.47445 8.72094 0.087162 -0.053908 0.011163
11.23257 9.72925 9.50150 0.056910 -0.071244 -0.154369
13.95630 11.57478 4.72785 -0.324853 0.034151 -0.316239
12.37263 11.67384 4.54302 -5.192133 4.495981 0.266128
19.50206 13.02826 8.10822 -0.159029 0.299842 0.179889
20.75265 12.91986 6.99849 0.636778 -0.375185 -0.730201
17.82395 12.46377 4.53691 0.228180 0.108751 0.127206
17.41740 12.12702 8.85509 0.594767 1.762725 2.057231
16.96338 10.59408 8.37417 -0.122721 -0.413157 -0.059980
16.20156 11.92484 7.62157 -2.110229 0.997537 -0.622446
17.51376 16.49795 6.52812 0.111503 0.079599 -0.073712
17.57212 15.65450 8.06251 0.165721 -0.081717 0.163367
16.61668 15.02065 6.73379 0.112170 -0.308369 -0.084122
18.99166 15.10723 4.03684 -0.009394 0.007713 0.095000
20.41178 16.27057 7.24426 0.010494 -0.067100 -0.208483
19.05364 8.31915 4.76210 0.123308 -0.083265 0.067534
19.95518 7.90399 7.02604 0.343846 -0.453556 0.207989
15.51779 5.83152 5.67384 0.067294 0.163955 0.146042
16.49585 7.33458 3.98840 0.031809 0.005705 0.156421
15.56727 8.35156 8.35128 -0.089498 0.131112 -0.089837
16.11063 5.97643 8.26225 0.185945 0.239938 -0.009833
17.86147 8.68098 9.66417 0.159819 0.697974 0.346788
18.56915 7.18113 9.63238 0.526814 -0.359969 0.085439
18.51356 5.43494 3.91460 -0.265029 -0.040084 0.279921
18.04964 4.42368 5.17987 -0.126495 0.336668 -0.196817
-----------------------------------------------------------------------------------
total drift: 0.057086 -0.004347 0.024416
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -380.3501035118 eV
energy without entropy= -380.3788149631 energy(sigma->0) = -380.35967400
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.674 1.513 0.014 2.201
2 0.672 1.507 0.017 2.196
3 0.672 1.504 0.017 2.193
4 0.671 1.470 0.014 2.155
5 0.683 1.564 0.020 2.267
6 0.672 1.499 0.017 2.188
7 0.673 0.974 0.337 1.984
8 0.675 0.972 0.324 1.971
9 0.685 0.977 0.281 1.943
10 0.676 0.914 0.194 1.783
11 0.678 0.982 0.236 1.897
12 0.659 0.912 0.303 1.874
13 0.670 0.962 0.332 1.964
14 0.674 0.965 0.278 1.917
15 0.677 0.976 0.238 1.892
16 0.679 0.973 0.230 1.881
17 1.244 2.950 0.010 4.204
18 1.244 2.961 0.006 4.212
19 1.242 2.953 0.010 4.205
20 1.246 2.946 0.011 4.203
21 1.242 2.943 0.010 4.195
22 1.236 2.977 0.005 4.217
23 1.241 2.956 0.010 4.207
24 1.244 2.959 0.011 4.214
25 0.973 2.163 0.006 3.142
26 0.961 2.236 0.013 3.211
27 0.981 2.255 0.018 3.254
28 0.974 2.178 0.006 3.158
29 0.963 2.258 0.014 3.236
30 0.962 2.221 0.013 3.197
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 0.165
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 0.156 0.006 0.000 0.162
41 0.156 0.006 0.000 0.163
42 0.156 0.001 0.000 0.157
43 0.156 0.001 0.000 0.157
44 0.155 0.001 0.000 0.156
45 0.144 0.001 0.000 0.144
46 0.156 0.001 0.000 0.156
47 0.152 0.001 0.000 0.153
48 0.160 0.004 0.000 0.164
49 0.160 0.004 0.000 0.164
50 0.158 0.004 0.000 0.162
51 0.198 0.008 0.000 0.206
52 0.161 0.002 0.000 0.163
53 0.163 0.002 0.000 0.165
54 0.151 0.006 0.000 0.158
55 0.178 0.003 0.000 0.181
56 0.165 0.002 0.000 0.167
57 0.176 0.003 0.000 0.179
58 0.162 0.002 0.000 0.164
59 0.162 0.002 0.000 0.165
60 0.161 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.153 0.006 0.000 0.159
63 0.152 0.001 0.000 0.152
64 0.156 0.001 0.000 0.157
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.151
67 0.153 0.001 0.000 0.153
68 0.149 0.001 0.000 0.150
69 0.165 0.004 0.000 0.170
70 0.165 0.004 0.000 0.169
71 0.159 0.004 0.000 0.163
72 0.159 0.004 0.000 0.163
--------------------------------------------------
tot 33.23 55.74 3.00 91.97
total amount of memory used by VASP MPI-rank0 563018. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7986. 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): 714.065
User time (sec): 626.766
System time (sec): 87.299
Elapsed time (sec): 713.991
Maximum memory used (kb): 1290212.
Average memory used (kb): N/A
Minor page faults: 370024
Major page faults: 0
Voluntary context switches: 13242