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 14:21:19
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 0.219 0.526 0.334- 31 1.11 32 1.11 8 1.85 7 1.88
2 0.272 0.396 0.285- 36 1.09 34 1.09 35 1.10 7 1.85
3 0.141 0.455 0.235- 38 1.10 39 1.10 37 1.10 8 1.88
4 0.636 0.654 0.480- 52 1.13 13 1.78 12 1.91
5 0.544 0.585 0.487- 56 1.07 55 1.09 57 1.15 12 1.94
6 0.591 0.777 0.479- 58 1.07 60 1.07 59 1.09 13 1.71
7 0.273 0.488 0.293- 17 1.65 18 1.70 2 1.85 1 1.88
8 0.173 0.535 0.253- 20 1.67 19 1.69 1 1.85 3 1.88
9 0.365 0.542 0.372- 43 1.37 42 1.42 18 1.71 25 1.81
10 0.457 0.480 0.364- 45 1.29 44 1.62 27 1.81 25 1.83
11 0.378 0.420 0.498- 47 1.52 46 1.55 26 1.73 25 1.82
12 0.604 0.578 0.438- 22 1.64 21 1.75 4 1.91 5 1.94
13 0.634 0.734 0.430- 24 1.59 23 1.65 6 1.71 4 1.78
14 0.631 0.418 0.428- 64 1.46 63 1.52 22 1.70 28 1.72
15 0.568 0.324 0.360- 65 1.50 66 1.54 28 1.62 30 1.72
16 0.561 0.370 0.554- 67 1.45 68 1.51 29 1.69 28 1.80
17 0.286 0.522 0.197- 33 0.98 7 1.65
18 0.314 0.506 0.368- 7 1.70 9 1.71
19 0.198 0.560 0.158- 40 0.96 8 1.69
20 0.137 0.595 0.279- 41 0.96 8 1.67
21 0.601 0.583 0.322- 54 1.00 12 1.75
22 0.618 0.499 0.447- 12 1.64 14 1.70
23 0.634 0.712 0.324- 61 0.99 13 1.65
24 0.682 0.760 0.450- 62 1.05 13 1.59
25 0.401 0.476 0.413- 9 1.81 11 1.82 10 1.83
26 0.350 0.462 0.580- 49 1.01 48 1.02 11 1.73
27 0.467 0.568 0.376- 51 1.15 10 1.81
28 0.584 0.370 0.443- 15 1.62 14 1.72 16 1.80
29 0.597 0.388 0.639- 69 0.99 70 1.02 16 1.69
30 0.601 0.260 0.320- 71 1.03 72 1.03 15 1.72
31 0.208 0.497 0.393- 1 1.11
32 0.227 0.577 0.358- 1 1.11
33 0.261 0.542 0.164- 17 0.98
34 0.267 0.373 0.351- 2 1.09
35 0.304 0.378 0.259- 2 1.10
36 0.246 0.378 0.241- 2 1.09
37 0.115 0.460 0.185- 3 1.10
38 0.126 0.436 0.298- 3 1.10
39 0.165 0.416 0.212- 3 1.10
40 0.180 0.583 0.115- 19 0.96
41 0.109 0.584 0.306- 20 0.96
42 0.371 0.556 0.279- 9 1.42
43 0.364 0.595 0.429- 9 1.37
44 0.477 0.418 0.421- 10 1.62
45 0.457 0.471 0.280- 10 1.29
46 0.348 0.370 0.449- 11 1.55
47 0.422 0.387 0.529- 11 1.52
48 0.317 0.474 0.565- 26 1.02
49 0.369 0.489 0.622- 26 1.01
50 0.511 0.568 0.326-
51 0.492 0.548 0.429- 27 1.15
52 0.631 0.640 0.553- 4 1.13
53 0.668 0.610 0.452-
54 0.612 0.628 0.300- 21 1.00
55 0.538 0.569 0.555- 5 1.09
56 0.537 0.547 0.438- 5 1.07
57 0.532 0.639 0.474- 5 1.15
58 0.591 0.825 0.449- 6 1.07
59 0.593 0.781 0.552- 6 1.09
60 0.560 0.751 0.463- 6 1.07
61 0.642 0.753 0.290- 23 0.99
62 0.685 0.802 0.492- 24 1.05
63 0.643 0.420 0.329- 14 1.52
64 0.670 0.402 0.481- 14 1.46
65 0.525 0.292 0.391- 15 1.50
66 0.558 0.366 0.276- 15 1.54
67 0.524 0.417 0.556- 16 1.45
68 0.544 0.299 0.562- 16 1.51
69 0.603 0.435 0.654- 29 0.99
70 0.623 0.357 0.650- 29 1.02
71 0.626 0.270 0.276- 30 1.03
72 0.611 0.222 0.361- 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)
0.219334820 0.525630990 0.334249070
0.271837600 0.395729980 0.285080480
0.141435390 0.454730660 0.235340290
0.636223920 0.653551750 0.480384730
0.543773780 0.584809650 0.486535490
0.590567510 0.776612080 0.479181840
0.272978970 0.488017860 0.293339970
0.173157480 0.534628170 0.253448710
0.365363790 0.541938430 0.371930120
0.456706020 0.479884580 0.364463860
0.378445380 0.420017070 0.497882680
0.603725030 0.577923620 0.438097310
0.633558140 0.733870290 0.430018500
0.630972680 0.417782610 0.427552300
0.567616910 0.323540900 0.359769560
0.561218360 0.370277660 0.553769580
0.286363310 0.522346240 0.196637680
0.313872430 0.505978710 0.367579050
0.197525760 0.560251140 0.158052570
0.137057100 0.595459390 0.278575530
0.600988090 0.583446910 0.321996620
0.617630470 0.498834730 0.447265200
0.634433010 0.712362610 0.324033270
0.682479400 0.760174560 0.450266490
0.400749990 0.475573180 0.413100950
0.349698950 0.462427670 0.580187190
0.467319340 0.568368190 0.376067730
0.583953370 0.369517570 0.442719700
0.596510660 0.387625350 0.638709000
0.600727160 0.260246660 0.319683620
0.207729590 0.497028660 0.393022010
0.227345010 0.576871090 0.358045260
0.261162740 0.542362160 0.164341940
0.267069080 0.373226640 0.350911750
0.303742670 0.377654930 0.258891200
0.245646440 0.378142610 0.240995780
0.114857110 0.460074530 0.184849980
0.126155940 0.436442500 0.297712370
0.164542200 0.415500730 0.211842920
0.179637650 0.583475180 0.115407970
0.109298050 0.584175350 0.306456540
0.370517370 0.555814410 0.279477440
0.363633010 0.595267110 0.429121370
0.477231160 0.417778990 0.420813740
0.456616470 0.471297110 0.279529740
0.347563060 0.370087210 0.449126690
0.421508720 0.387234220 0.529118950
0.317485660 0.474096820 0.564675970
0.369449000 0.488689940 0.621659600
0.510995180 0.567779440 0.326029760
0.492088040 0.548380300 0.428555590
0.630959170 0.640300330 0.553137640
0.667938350 0.610364080 0.451661650
0.612486940 0.627713870 0.300274840
0.537857270 0.568748830 0.554877870
0.536960010 0.546913390 0.437954340
0.532437220 0.638792870 0.473757090
0.591146300 0.825150000 0.448663090
0.592689280 0.781475510 0.551631190
0.560334590 0.750536920 0.463117610
0.641603600 0.753186430 0.289702260
0.685483610 0.802087770 0.492489720
0.642943850 0.419674080 0.329058520
0.670368010 0.402139310 0.481187100
0.525149500 0.291718270 0.390677560
0.557807040 0.366022310 0.276085440
0.524215920 0.416636430 0.556225740
0.544424520 0.299310220 0.562148500
0.602693350 0.434615780 0.654114260
0.622823240 0.356886090 0.650176220
0.625988880 0.270274330 0.275627040
0.610868250 0.221817050 0.360734850
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)
0.21933482 0.52563099 0.33424907
0.27183760 0.39572998 0.28508048
0.14143539 0.45473066 0.23534029
0.63622392 0.65355175 0.48038473
0.54377378 0.58480965 0.48653549
0.59056751 0.77661208 0.47918184
0.27297897 0.48801786 0.29333997
0.17315748 0.53462817 0.25344871
0.36536379 0.54193843 0.37193012
0.45670602 0.47988458 0.36446386
0.37844538 0.42001707 0.49788268
0.60372503 0.57792362 0.43809731
0.63355814 0.73387029 0.43001850
0.63097268 0.41778261 0.42755230
0.56761691 0.32354090 0.35976956
0.56121836 0.37027766 0.55376958
0.28636331 0.52234624 0.19663768
0.31387243 0.50597871 0.36757905
0.19752576 0.56025114 0.15805257
0.13705710 0.59545939 0.27857553
0.60098809 0.58344691 0.32199662
0.61763047 0.49883473 0.44726520
0.63443301 0.71236261 0.32403327
0.68247940 0.76017456 0.45026649
0.40074999 0.47557318 0.41310095
0.34969895 0.46242767 0.58018719
0.46731934 0.56836819 0.37606773
0.58395337 0.36951757 0.44271970
0.59651066 0.38762535 0.63870900
0.60072716 0.26024666 0.31968362
0.20772959 0.49702866 0.39302201
0.22734501 0.57687109 0.35804526
0.26116274 0.54236216 0.16434194
0.26706908 0.37322664 0.35091175
0.30374267 0.37765493 0.25889120
0.24564644 0.37814261 0.24099578
0.11485711 0.46007453 0.18484998
0.12615594 0.43644250 0.29771237
0.16454220 0.41550073 0.21184292
0.17963765 0.58347518 0.11540797
0.10929805 0.58417535 0.30645654
0.37051737 0.55581441 0.27947744
0.36363301 0.59526711 0.42912137
0.47723116 0.41777899 0.42081374
0.45661647 0.47129711 0.27952974
0.34756306 0.37008721 0.44912669
0.42150872 0.38723422 0.52911895
0.31748566 0.47409682 0.56467597
0.36944900 0.48868994 0.62165960
0.51099518 0.56777944 0.32602976
0.49208804 0.54838030 0.42855559
0.63095917 0.64030033 0.55313764
0.66793835 0.61036408 0.45166165
0.61248694 0.62771387 0.30027484
0.53785727 0.56874883 0.55487787
0.53696001 0.54691339 0.43795434
0.53243722 0.63879287 0.47375709
0.59114630 0.82515000 0.44866309
0.59268928 0.78147551 0.55163119
0.56033459 0.75053692 0.46311761
0.64160360 0.75318643 0.28970226
0.68548361 0.80208777 0.49248972
0.64294385 0.41967408 0.32905852
0.67036801 0.40213931 0.48118710
0.52514950 0.29171827 0.39067756
0.55780704 0.36602231 0.27608544
0.52421592 0.41663643 0.55622574
0.54442452 0.29931022 0.56214850
0.60269335 0.43461578 0.65411426
0.62282324 0.35688609 0.65017622
0.62598888 0.27027433 0.27562704
0.61086825 0.22181705 0.36073485
position of ions in cartesian coordinates (Angst):
6.58004460 10.51261980 5.01373605
8.15512800 7.91459960 4.27620720
4.24306170 9.09461320 3.53010435
19.08671760 13.07103500 7.20577095
16.31321340 11.69619300 7.29803235
17.71702530 15.53224160 7.18772760
8.18936910 9.76035720 4.40009955
5.19472440 10.69256340 3.80173065
10.96091370 10.83876860 5.57895180
13.70118060 9.59769160 5.46695790
11.35336140 8.40034140 7.46824020
18.11175090 11.55847240 6.57145965
19.00674420 14.67740580 6.45027750
18.92918040 8.35565220 6.41328450
17.02850730 6.47081800 5.39654340
16.83655080 7.40555320 8.30654370
8.59089930 10.44692480 2.94956520
9.41617290 10.11957420 5.51368575
5.92577280 11.20502280 2.37078855
4.11171300 11.90918780 4.17863295
18.02964270 11.66893820 4.82994930
18.52891410 9.97669460 6.70897800
19.03299030 14.24725220 4.86049905
20.47438200 15.20349120 6.75399735
12.02249970 9.51146360 6.19651425
10.49096850 9.24855340 8.70280785
14.01958020 11.36736380 5.64101595
17.51860110 7.39035140 6.64079550
17.89531980 7.75250700 9.58063500
18.02181480 5.20493320 4.79525430
6.23188770 9.94057320 5.89533015
6.82035030 11.53742180 5.37067890
7.83488220 10.84724320 2.46512910
8.01207240 7.46453280 5.26367625
9.11228010 7.55309860 3.88336800
7.36939320 7.56285220 3.61493670
3.44571330 9.20149060 2.77274970
3.78467820 8.72885000 4.46568555
4.93626600 8.31001460 3.17764380
5.38912950 11.66950360 1.73111955
3.27894150 11.68350700 4.59684810
11.11552110 11.11628820 4.19216160
10.90899030 11.90534220 6.43682055
14.31693480 8.35557980 6.31220610
13.69849410 9.42594220 4.19294610
10.42689180 7.40174420 6.73690035
12.64526160 7.74468440 7.93678425
9.52456980 9.48193640 8.47013955
11.08347000 9.77379880 9.32489400
15.32985540 11.35558880 4.89044640
14.76264120 10.96760600 6.42833385
18.92877510 12.80600660 8.29706460
20.03815050 12.20728160 6.77492475
18.37460820 12.55427740 4.50412260
16.13571810 11.37497660 8.32316805
16.10880030 10.93826780 6.56931510
15.97311660 12.77585740 7.10635635
17.73438900 16.50300000 6.72994635
17.78067840 15.62951020 8.27446785
16.81003770 15.01073840 6.94676415
19.24810800 15.06372860 4.34553390
20.56450830 16.04175540 7.38734580
19.28831550 8.39348160 4.93587780
20.11104030 8.04278620 7.21780650
15.75448500 5.83436540 5.86016340
16.73421120 7.32044620 4.14128160
15.72647760 8.33272860 8.34338610
16.33273560 5.98620440 8.43222750
18.08080050 8.69231560 9.81171390
18.68469720 7.13772180 9.75264330
18.77966640 5.40548660 4.13440560
18.32604750 4.43634100 5.41102275
--------------------------------------------------------------------------------------------------------
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 563013. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7981. 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 2387
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) : 0.1441900E+04 (-0.4418409E+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 = 15297.45439521
-Hartree energ DENC = -20828.66769270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88757779
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00867715
eigenvalues EBANDS = -1096.61558718
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1441.89996816 eV
energy without entropy = 1441.90864531 energy(sigma->0) = 1441.90286054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1203755E+04 (-0.1130576E+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 = 15297.45439521
-Hartree energ DENC = -20828.66769270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88757779
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02985910
eigenvalues EBANDS = -2300.34968670
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 238.14468668 eV
energy without entropy = 238.17454578 energy(sigma->0) = 238.15463972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.5928169E+03 (-0.5866400E+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 = 15297.45439521
-Hartree energ DENC = -20828.66769270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88757779
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159621
eigenvalues EBANDS = -2893.20805787
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.67222918 eV
energy without entropy = -354.68382538 energy(sigma->0) = -354.67609458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6900916E+02 (-0.6856397E+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 = 15297.45439521
-Hartree energ DENC = -20828.66769270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88757779
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02794710
eigenvalues EBANDS = -2962.23356702
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.68138744 eV
energy without entropy = -423.70933453 energy(sigma->0) = -423.69070314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1564579E+01 (-0.1559954E+01)
number of electron 184.0000090 magnetization
augmentation part 8.1191904 magnetization
Broyden mixing:
rms(total) = 0.42413E+01 rms(broyden)= 0.42389E+01
rms(prec ) = 0.44014E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.45439521
-Hartree energ DENC = -20828.66769270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88757779
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02835215
eigenvalues EBANDS = -2963.79855112
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.24596649 eV
energy without entropy = -425.27431864 energy(sigma->0) = -425.25541720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4486910E+02 (-0.1447230E+02)
number of electron 184.0000074 magnetization
augmentation part 6.1807960 magnetization
Broyden mixing:
rms(total) = 0.20709E+01 rms(broyden)= 0.20701E+01
rms(prec ) = 0.21088E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1344
1.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.45439521
-Hartree energ DENC = -21252.91485404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.53797303
PAW double counting = 10097.71360606 -9952.11804145
entropy T*S EENTRO = 0.01259699
eigenvalues EBANDS = -2514.30424843
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.37686703 eV
energy without entropy = -380.38946402 energy(sigma->0) = -380.38106603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3414448E+01 (-0.1177617E+01)
number of electron 184.0000073 magnetization
augmentation part 5.9483695 magnetization
Broyden mixing:
rms(total) = 0.10444E+01 rms(broyden)= 0.10441E+01
rms(prec ) = 0.10701E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2848
1.2848 1.2848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.45439521
-Hartree energ DENC = -21385.07791270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 455.92886835
PAW double counting = 14816.69729956 -14671.69594934
entropy T*S EENTRO = 0.01587193
eigenvalues EBANDS = -2385.52669721
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.96241861 eV
energy without entropy = -376.97829053 energy(sigma->0) = -376.96770925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1517252E+01 (-0.1995982E+00)
number of electron 184.0000073 magnetization
augmentation part 6.0253029 magnetization
Broyden mixing:
rms(total) = 0.41886E+00 rms(broyden)= 0.41882E+00
rms(prec ) = 0.43788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4824
2.3003 1.0735 1.0735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.45439521
-Hartree energ DENC = -21464.16607379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.08841038
PAW double counting = 17199.50070772 -17054.72110688
entropy T*S EENTRO = 0.02275822
eigenvalues EBANDS = -2308.86596337
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.44516692 eV
energy without entropy = -375.46792513 energy(sigma->0) = -375.45275299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5551978E+00 (-0.6552377E-01)
number of electron 184.0000073 magnetization
augmentation part 6.0029788 magnetization
Broyden mixing:
rms(total) = 0.94178E-01 rms(broyden)= 0.94117E-01
rms(prec ) = 0.11577E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4211
2.2586 1.0511 1.0511 1.3236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.45439521
-Hartree energ DENC = -21548.17577498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.10404749
PAW double counting = 18896.02960298 -18751.50079161
entropy T*S EENTRO = 0.01547965
eigenvalues EBANDS = -2228.05863341
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.88996908 eV
energy without entropy = -374.90544873 energy(sigma->0) = -374.89512896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6363513E-01 (-0.1343989E-01)
number of electron 184.0000073 magnetization
augmentation part 5.9898432 magnetization
Broyden mixing:
rms(total) = 0.67385E-01 rms(broyden)= 0.67360E-01
rms(prec ) = 0.85116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3506
2.2421 0.8505 1.0807 1.0807 1.4987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.45439521
-Hartree energ DENC = -21572.07520008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.61331115
PAW double counting = 18913.00184656 -18768.42160041
entropy T*S EENTRO = 0.01278975
eigenvalues EBANDS = -2204.65358173
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.82633394 eV
energy without entropy = -374.83912369 energy(sigma->0) = -374.83059719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3265489E-01 (-0.1815330E-02)
number of electron 184.0000073 magnetization
augmentation part 5.9891700 magnetization
Broyden mixing:
rms(total) = 0.40614E-01 rms(broyden)= 0.40609E-01
rms(prec ) = 0.58906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4579
2.3114 2.3114 0.9770 0.9770 1.0853 1.0853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.45439521
-Hartree energ DENC = -21587.70790436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.87007104
PAW double counting = 18927.57906643 -18782.94666393
entropy T*S EENTRO = 0.01276996
eigenvalues EBANDS = -2189.29711900
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.79367905 eV
energy without entropy = -374.80644901 energy(sigma->0) = -374.79793570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3140523E-01 (-0.2236123E-02)
number of electron 184.0000073 magnetization
augmentation part 5.9878499 magnetization
Broyden mixing:
rms(total) = 0.22124E-01 rms(broyden)= 0.22117E-01
rms(prec ) = 0.36422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4928
2.6929 2.6220 1.1049 1.1049 0.9776 0.9737 0.9737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.45439521
-Hartree energ DENC = -21613.40292159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.27244149
PAW double counting = 18922.10630991 -18777.41096337
entropy T*S EENTRO = 0.01210929
eigenvalues EBANDS = -2164.03535035
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.76227382 eV
energy without entropy = -374.77438311 energy(sigma->0) = -374.76631025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5902953E-02 (-0.1842192E-02)
number of electron 184.0000073 magnetization
augmentation part 5.9854198 magnetization
Broyden mixing:
rms(total) = 0.15941E-01 rms(broyden)= 0.15935E-01
rms(prec ) = 0.25146E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5109
3.1887 2.4918 1.2308 1.2308 1.0443 1.0443 0.9281 0.9281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.45439521
-Hartree energ DENC = -21630.83453462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.49817456
PAW double counting = 18902.98643067 -18758.26364203
entropy T*S EENTRO = 0.01179082
eigenvalues EBANDS = -2146.85069107
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.75637087 eV
energy without entropy = -374.76816168 energy(sigma->0) = -374.76030114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------