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 14:21:18
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.224 0.525 0.340- 31 1.11 32 1.12 8 1.88 7 1.89
2 0.275 0.396 0.291- 36 1.08 34 1.09 35 1.09 7 1.83
3 0.144 0.454 0.240- 37 1.10 38 1.11 39 1.11 8 1.88
4 0.631 0.663 0.476- 52 1.24 13 1.72 12 1.96
5 0.539 0.589 0.485- 55 1.20 57 1.28 12 1.98
6 0.586 0.778 0.475- 58 1.06 60 1.06 59 1.09 13 1.62
7 0.278 0.487 0.300- 17 1.64 18 1.73 2 1.83 1 1.89
8 0.177 0.534 0.259- 19 1.68 20 1.69 3 1.88 1 1.88
9 0.376 0.546 0.376- 43 1.38 42 1.70 25 1.70 18 1.71
10 0.463 0.479 0.369- 45 1.24 27 1.58 44 1.68 25 1.81
11 0.382 0.419 0.503- 46 1.58 47 1.59 26 1.78 25 1.99
12 0.600 0.580 0.441- 22 1.63 21 1.91 4 1.96 5 1.98
13 0.627 0.739 0.425- 6 1.62 24 1.65 23 1.72 4 1.72
14 0.627 0.417 0.422- 64 1.51 63 1.52 28 1.73 22 1.75
15 0.564 0.322 0.352- 65 1.44 66 1.51 28 1.65 30 1.69
16 0.558 0.371 0.547- 67 1.44 68 1.49 29 1.71 28 1.76
17 0.289 0.522 0.203- 33 0.96 7 1.64
18 0.326 0.506 0.356- 9 1.71 7 1.73
19 0.200 0.560 0.163- 40 0.96 8 1.68
20 0.140 0.595 0.284- 41 0.95 8 1.69
21 0.603 0.583 0.314- 54 0.94 12 1.91
22 0.610 0.500 0.438- 12 1.63 14 1.75
23 0.632 0.710 0.317- 61 0.97 13 1.72
24 0.680 0.754 0.449- 62 1.10 13 1.65
25 0.408 0.483 0.416- 9 1.70 10 1.81 11 1.99
26 0.353 0.464 0.587- 49 1.05 48 1.10 11 1.78
27 0.472 0.550 0.412- 51 0.59 10 1.58
28 0.580 0.369 0.438- 15 1.65 14 1.73 16 1.76
29 0.593 0.387 0.634- 70 0.97 69 1.04 16 1.71
30 0.598 0.261 0.316- 72 1.00 71 1.01 15 1.69
31 0.210 0.497 0.398- 1 1.11
32 0.230 0.577 0.364- 1 1.12
33 0.265 0.541 0.171- 17 0.96
34 0.270 0.372 0.355- 2 1.09
35 0.307 0.377 0.264- 2 1.09
36 0.249 0.378 0.247- 2 1.08
37 0.118 0.459 0.190- 3 1.10
38 0.129 0.436 0.303- 3 1.11
39 0.168 0.415 0.217- 3 1.11
40 0.183 0.583 0.120- 19 0.96
41 0.112 0.584 0.311- 20 0.95
42 0.396 0.582 0.281- 9 1.70
43 0.367 0.597 0.436- 9 1.38
44 0.478 0.412 0.428- 10 1.68
45 0.463 0.477 0.286- 10 1.24
46 0.350 0.369 0.451- 11 1.58
47 0.427 0.385 0.536- 11 1.59
48 0.318 0.473 0.566- 26 1.10
49 0.375 0.489 0.629- 26 1.05
50 0.503 0.544 0.324-
51 0.476 0.545 0.450- 27 0.59
52 0.620 0.637 0.548- 4 1.24
53 0.663 0.602 0.437-
54 0.610 0.627 0.296- 21 0.94
55 0.526 0.563 0.552- 5 1.20
56 0.536 0.547 0.407-
57 0.532 0.651 0.467- 5 1.28
58 0.589 0.826 0.443- 6 1.06
59 0.590 0.782 0.547- 6 1.09
60 0.557 0.751 0.458- 6 1.06
61 0.639 0.753 0.288- 23 0.97
62 0.682 0.801 0.487- 24 1.10
63 0.640 0.421 0.324- 14 1.52
64 0.668 0.403 0.477- 14 1.51
65 0.523 0.294 0.386- 15 1.44
66 0.555 0.366 0.273- 15 1.51
67 0.521 0.417 0.548- 16 1.44
68 0.541 0.301 0.557- 16 1.49
69 0.600 0.437 0.650- 29 1.04
70 0.618 0.358 0.644- 29 0.97
71 0.622 0.272 0.270- 30 1.01
72 0.607 0.223 0.356- 30 1.00
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
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)
0.224025070 0.524552810 0.340337740
0.274961140 0.395796930 0.290950670
0.144384560 0.454357360 0.240152530
0.630840730 0.662565820 0.476479730
0.538703400 0.589479600 0.485083730
0.586452960 0.778226440 0.474537760
0.277903410 0.486782550 0.299587560
0.176652520 0.533873000 0.258791390
0.375745290 0.546314210 0.375947960
0.463341510 0.479446060 0.369111300
0.381847130 0.418937290 0.502722360
0.600491820 0.579856460 0.441285160
0.626921420 0.739288340 0.424803950
0.626705130 0.416780280 0.421578510
0.563812380 0.322374240 0.352258400
0.557834950 0.370742670 0.546670880
0.289336220 0.521587000 0.203211760
0.326344800 0.505871510 0.356239180
0.200483790 0.559662050 0.163168400
0.139960480 0.595010770 0.283863730
0.602667090 0.582997280 0.314239850
0.609634230 0.499788060 0.437811410
0.631947690 0.710251200 0.317190490
0.679804580 0.754373710 0.448520130
0.407988980 0.483255370 0.416295650
0.352658600 0.464111440 0.586589400
0.471665490 0.550138660 0.412382300
0.579526430 0.368755700 0.437705550
0.592776480 0.387154190 0.633680830
0.598153370 0.261370220 0.316060150
0.210451990 0.496827460 0.398308080
0.229981400 0.576856320 0.363652830
0.265072450 0.541444880 0.170914100
0.270174610 0.372160490 0.355456380
0.306579190 0.377234950 0.264309340
0.249068270 0.378130200 0.246991980
0.117750010 0.459379870 0.189723660
0.129268210 0.436043680 0.302777720
0.167632360 0.415080650 0.216907360
0.182919450 0.582980980 0.120101700
0.112435070 0.583767800 0.311341680
0.396342270 0.581578570 0.281488180
0.367445880 0.597444870 0.435809380
0.478015610 0.411837470 0.428182680
0.463429320 0.477090220 0.286176410
0.350271250 0.369063590 0.451193950
0.427004330 0.385283220 0.536057460
0.317793110 0.472658660 0.566338980
0.375272550 0.488972620 0.628987690
0.502674090 0.544024730 0.324324530
0.476391220 0.545265280 0.450064290
0.619923720 0.637164450 0.548469860
0.663475150 0.601976360 0.436680710
0.610053000 0.626696560 0.296311150
0.525985610 0.562671780 0.552008930
0.536172320 0.546700000 0.406637690
0.532151460 0.651396870 0.466996230
0.588541930 0.825878230 0.443327210
0.589871410 0.782072050 0.546860090
0.557280460 0.750665880 0.457881480
0.638873490 0.752580550 0.288390000
0.681886060 0.801148590 0.486704240
0.639885970 0.421296810 0.323885770
0.667556020 0.403171460 0.477238280
0.522972070 0.293758300 0.385597860
0.554792100 0.366391380 0.272518580
0.520743600 0.416573310 0.547754890
0.541178040 0.300768650 0.556562140
0.599645030 0.436932140 0.649547960
0.618239810 0.357813420 0.643597220
0.622143470 0.271627190 0.270403780
0.606762860 0.223191250 0.356067270
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)
0.22402507 0.52455281 0.34033774
0.27496114 0.39579693 0.29095067
0.14438456 0.45435736 0.24015253
0.63084073 0.66256582 0.47647973
0.53870340 0.58947960 0.48508373
0.58645296 0.77822644 0.47453776
0.27790341 0.48678255 0.29958756
0.17665252 0.53387300 0.25879139
0.37574529 0.54631421 0.37594796
0.46334151 0.47944606 0.36911130
0.38184713 0.41893729 0.50272236
0.60049182 0.57985646 0.44128516
0.62692142 0.73928834 0.42480395
0.62670513 0.41678028 0.42157851
0.56381238 0.32237424 0.35225840
0.55783495 0.37074267 0.54667088
0.28933622 0.52158700 0.20321176
0.32634480 0.50587151 0.35623918
0.20048379 0.55966205 0.16316840
0.13996048 0.59501077 0.28386373
0.60266709 0.58299728 0.31423985
0.60963423 0.49978806 0.43781141
0.63194769 0.71025120 0.31719049
0.67980458 0.75437371 0.44852013
0.40798898 0.48325537 0.41629565
0.35265860 0.46411144 0.58658940
0.47166549 0.55013866 0.41238230
0.57952643 0.36875570 0.43770555
0.59277648 0.38715419 0.63368083
0.59815337 0.26137022 0.31606015
0.21045199 0.49682746 0.39830808
0.22998140 0.57685632 0.36365283
0.26507245 0.54144488 0.17091410
0.27017461 0.37216049 0.35545638
0.30657919 0.37723495 0.26430934
0.24906827 0.37813020 0.24699198
0.11775001 0.45937987 0.18972366
0.12926821 0.43604368 0.30277772
0.16763236 0.41508065 0.21690736
0.18291945 0.58298098 0.12010170
0.11243507 0.58376780 0.31134168
0.39634227 0.58157857 0.28148818
0.36744588 0.59744487 0.43580938
0.47801561 0.41183747 0.42818268
0.46342932 0.47709022 0.28617641
0.35027125 0.36906359 0.45119395
0.42700433 0.38528322 0.53605746
0.31779311 0.47265866 0.56633898
0.37527255 0.48897262 0.62898769
0.50267409 0.54402473 0.32432453
0.47639122 0.54526528 0.45006429
0.61992372 0.63716445 0.54846986
0.66347515 0.60197636 0.43668071
0.61005300 0.62669656 0.29631115
0.52598561 0.56267178 0.55200893
0.53617232 0.54670000 0.40663769
0.53215146 0.65139687 0.46699623
0.58854193 0.82587823 0.44332721
0.58987141 0.78207205 0.54686009
0.55728046 0.75066588 0.45788148
0.63887349 0.75258055 0.28839000
0.68188606 0.80114859 0.48670424
0.63988597 0.42129681 0.32388577
0.66755602 0.40317146 0.47723828
0.52297207 0.29375830 0.38559786
0.55479210 0.36639138 0.27251858
0.52074360 0.41657331 0.54775489
0.54117804 0.30076865 0.55656214
0.59964503 0.43693214 0.64954796
0.61823981 0.35781342 0.64359722
0.62214347 0.27162719 0.27040378
0.60676286 0.22319125 0.35606727
position of ions in cartesian coordinates (Angst):
6.72075210 10.49105620 5.10506610
8.24883420 7.91593860 4.36426005
4.33153680 9.08714720 3.60228795
18.92522190 13.25131640 7.14719595
16.16110200 11.78959200 7.27625595
17.59358880 15.56452880 7.11806640
8.33710230 9.73565100 4.49381340
5.29957560 10.67746000 3.88187085
11.27235870 10.92628420 5.63921940
13.90024530 9.58892120 5.53666950
11.45541390 8.37874580 7.54083540
18.01475460 11.59712920 6.61927740
18.80764260 14.78576680 6.37205925
18.80115390 8.33560560 6.32367765
16.91437140 6.44748480 5.28387600
16.73504850 7.41485340 8.20006320
8.68008660 10.43174000 3.04817640
9.79034400 10.11743020 5.34358770
6.01451370 11.19324100 2.44752600
4.19881440 11.90021540 4.25795595
18.08001270 11.65994560 4.71359775
18.28902690 9.99576120 6.56717115
18.95843070 14.20502400 4.75785735
20.39413740 15.08747420 6.72780195
12.23966940 9.66510740 6.24443475
10.57975800 9.28222880 8.79884100
14.14996470 11.00277320 6.18573450
17.38579290 7.37511400 6.56558325
17.78329440 7.74308380 9.50521245
17.94460110 5.22740440 4.74090225
6.31355970 9.93654920 5.97462120
6.89944200 11.53712640 5.45479245
7.95217350 10.82889760 2.56371150
8.10523830 7.44320980 5.33184570
9.19737570 7.54469900 3.96464010
7.47204810 7.56260400 3.70487970
3.53250030 9.18759740 2.84585490
3.87804630 8.72087360 4.54166580
5.02897080 8.30161300 3.25361040
5.48758350 11.65961960 1.80152550
3.37305210 11.67535600 4.67012520
11.89026810 11.63157140 4.22232270
11.02337640 11.94889740 6.53714070
14.34046830 8.23674940 6.42274020
13.90287960 9.54180440 4.29264615
10.50813750 7.38127180 6.76790925
12.81012990 7.70566440 8.04086190
9.53379330 9.45317320 8.49508470
11.25817650 9.77945240 9.43481535
15.08022270 10.88049460 4.86486795
14.29173660 10.90530560 6.75096435
18.59771160 12.74328900 8.22704790
19.90425450 12.03952720 6.55021065
18.30159000 12.53393120 4.44466725
15.77956830 11.25343560 8.28013395
16.08516960 10.93400000 6.09956535
15.96454380 13.02793740 7.00494345
17.65625790 16.51756460 6.64990815
17.69614230 15.64144100 8.20290135
16.71841380 15.01331760 6.86822220
19.16620470 15.05161100 4.32585000
20.45658180 16.02297180 7.30056360
19.19657910 8.42593620 4.85828655
20.02668060 8.06342920 7.15857420
15.68916210 5.87516600 5.78396790
16.64376300 7.32782760 4.08777870
15.62230800 8.33146620 8.21632335
16.23534120 6.01537300 8.34843210
17.98935090 8.73864280 9.74321940
18.54719430 7.15626840 9.65395830
18.66430410 5.43254380 4.05605670
18.20288580 4.46382500 5.34100905
--------------------------------------------------------------------------------------------------------
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 563002. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. 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 2380
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) : 0.1465120E+04 (-0.4419801E+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 = 15716.90099839
-Hartree energ DENC = -21224.26450677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.89393831
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01818395
eigenvalues EBANDS = -1097.24202853
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1465.12016963 eV
energy without entropy = 1465.13835358 energy(sigma->0) = 1465.12623094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1214654E+04 (-0.1144495E+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 = 15716.90099839
-Hartree energ DENC = -21224.26450677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.89393831
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01590358
eigenvalues EBANDS = -2311.89821334
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 250.46626519 eV
energy without entropy = 250.48216877 energy(sigma->0) = 250.47156638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5763504E+03 (-0.5697780E+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 = 15716.90099839
-Hartree energ DENC = -21224.26450677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.89393831
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2888.27614914
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -325.88417122 eV
energy without entropy = -325.89576703 energy(sigma->0) = -325.88803649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7892429E+02 (-0.7828322E+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 = 15716.90099839
-Hartree energ DENC = -21224.26450677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.89393831
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2967.20043947
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.80846155 eV
energy without entropy = -404.82005736 energy(sigma->0) = -404.81232682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2064207E+01 (-0.2055233E+01)
number of electron 184.0000133 magnetization
augmentation part 8.3286410 magnetization
Broyden mixing:
rms(total) = 0.44423E+01 rms(broyden)= 0.44394E+01
rms(prec ) = 0.46143E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15716.90099839
-Hartree energ DENC = -21224.26450677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.89393831
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2969.26464621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.87266829 eV
energy without entropy = -406.88426410 energy(sigma->0) = -406.87653356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.4917785E+02 (-0.1597356E+02)
number of electron 184.0000126 magnetization
augmentation part 6.1898179 magnetization
Broyden mixing:
rms(total) = 0.22503E+01 rms(broyden)= 0.22483E+01
rms(prec ) = 0.22887E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0274
1.0274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15716.90099839
-Hartree energ DENC = -21670.65895218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.13668595
PAW double counting = 10090.30061163 -9944.95812706
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2493.66933870
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.69482054 eV
energy without entropy = -357.70641638 energy(sigma->0) = -357.69868582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3378459E+01 (-0.1445183E+01)
number of electron 184.0000122 magnetization
augmentation part 6.0409612 magnetization
Broyden mixing:
rms(total) = 0.11163E+01 rms(broyden)= 0.11160E+01
rms(prec ) = 0.11445E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1958
1.0584 1.3332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15716.90099839
-Hartree energ DENC = -21775.22128782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 455.04967932
PAW double counting = 14436.57288554 -14291.68587125
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2391.18606677
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.31636119 eV
energy without entropy = -354.32795700 energy(sigma->0) = -354.32022646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1705072E+01 (-0.2340706E+00)
number of electron 184.0000123 magnetization
augmentation part 6.0440959 magnetization
Broyden mixing:
rms(total) = 0.48560E+00 rms(broyden)= 0.48553E+00
rms(prec ) = 0.50531E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4097
2.1592 0.9356 1.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15716.90099839
-Hartree energ DENC = -21865.58676883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.64329449
PAW double counting = 17047.42155275 -16902.92220519
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2303.32146198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -352.61128896 eV
energy without entropy = -352.62288477 energy(sigma->0) = -352.61515423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6257780E+00 (-0.8100061E-01)
number of electron 184.0000123 magnetization
augmentation part 6.0499272 magnetization
Broyden mixing:
rms(total) = 0.11068E+00 rms(broyden)= 0.11059E+00
rms(prec ) = 0.13203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3694
2.2703 0.8998 1.1537 1.1537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15716.90099839
-Hartree energ DENC = -21946.03724215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.36645261
PAW double counting = 18673.66841119 -18529.38227711
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2225.75515528
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -351.98551095 eV
energy without entropy = -351.99710676 energy(sigma->0) = -351.98937622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.9022947E-01 (-0.1378567E-01)
number of electron 184.0000122 magnetization
augmentation part 6.0270901 magnetization
Broyden mixing:
rms(total) = 0.74366E-01 rms(broyden)= 0.74335E-01
rms(prec ) = 0.91978E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3790
2.1947 0.8376 1.0839 1.0839 1.6950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15716.90099839
-Hartree energ DENC = -21975.86928308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.23054480
PAW double counting = 18810.43916480 -18666.14281336
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2196.70719444
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -351.89528147 eV
energy without entropy = -351.90687728 energy(sigma->0) = -351.89914674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.4323473E-01 (-0.2953599E-02)
number of electron 184.0000122 magnetization
augmentation part 6.0278028 magnetization
Broyden mixing:
rms(total) = 0.38384E-01 rms(broyden)= 0.38374E-01
rms(prec ) = 0.56266E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4495
2.3725 2.3725 1.0970 1.0970 0.8792 0.8792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15716.90099839
-Hartree energ DENC = -21996.78045631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.54252862
PAW double counting = 18801.14537363 -18656.75982982
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2176.15396266
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -351.85204675 eV
energy without entropy = -351.86364256 energy(sigma->0) = -351.85591202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2395771E-01 (-0.1593013E-02)
number of electron 184.0000122 magnetization
augmentation part 6.0257147 magnetization
Broyden mixing:
rms(total) = 0.23061E-01 rms(broyden)= 0.23056E-01
rms(prec ) = 0.37122E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4963
2.7379 2.5338 0.8419 1.1198 1.1198 1.0604 1.0604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15716.90099839
-Hartree energ DENC = -22018.68882659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.87897093
PAW double counting = 18776.56207028 -18632.12152688
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2154.61307657
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -351.82808903 eV
energy without entropy = -351.83968484 energy(sigma->0) = -351.83195430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3633615E-03 (-0.1780540E-02)
number of electron 184.0000122 magnetization
augmentation part 6.0225639 magnetization
Broyden mixing:
rms(total) = 0.15655E-01 rms(broyden)= 0.15646E-01
rms(prec ) = 0.24659E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4919
2.9789 2.5289 1.3261 1.3261 0.8841 0.8841 1.0034 1.0034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15716.90099839
-Hartree energ DENC = -22036.59333557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.09093416
PAW double counting = 18750.13695551 -18605.66993122
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2136.94664834
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -351.82772567 eV
energy without entropy = -351.83932148 energy(sigma->0) = -351.83159094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------