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 2024.09.11 23:51:29
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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 = 60
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 = 1.11 0.73 0.77 0.32 0.99
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Cl 06Sep2000
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 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 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
POTCAR: PAW_PBE Cl 06Sep2000
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
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 1.30 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 = 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
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 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 5 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (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 0.005 0.457 0.079- 3 2.32 18 2.42 22 2.42 12 2.43
2 0.994 0.533 0.455- 43 1.67 4 2.33 11 2.35 23 2.35
3 0.240 0.458 0.214- 20 2.32 1 2.32 10 2.33 4 2.37
4 0.240 0.537 0.329- 44 1.66 2 2.33 21 2.34 3 2.37
5 0.990 0.230 0.447- 6 2.29 25 2.29 16 2.33
6 0.240 0.230 0.332- 5 2.29 24 2.29 8 2.33
7 0.990 0.303 0.077- 8 2.34 27 2.34 18 2.37
8 0.240 0.303 0.201- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.990 0.379 0.451- 10 2.34 29 2.34 11 2.34 16 2.37
10 0.240 0.379 0.328- 3 2.33 9 2.34 28 2.34 8 2.37
11 0.998 0.456 0.573- 32 2.32 9 2.34 2 2.35 13 2.37
12 0.994 0.538 0.957- 45 1.65 14 2.32 33 2.36 1 2.43
13 0.244 0.459 0.706- 11 2.37 30 2.38 14 2.41 19 2.41
14 0.236 0.539 0.828- 41 1.71 12 2.32 31 2.34 13 2.41
15 0.240 0.230 0.832- 34 2.29 17 2.33
16 0.990 0.303 0.577- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.240 0.303 0.701- 15 2.33 16 2.34 19 2.37
18 0.990 0.379 0.951- 19 2.34 38 2.34 7 2.37 1 2.42
19 0.240 0.379 0.828- 18 2.34 37 2.34 17 2.37 13 2.41
20 0.477 0.456 0.081- 3 2.32 37 2.40 31 2.42 22 2.43
21 0.496 0.537 0.447- 42 1.69 23 2.34 4 2.34 30 2.38
22 0.743 0.456 0.204- 23 2.34 29 2.36 1 2.42 20 2.43
23 0.748 0.532 0.326- 46 1.73 21 2.34 22 2.34 2 2.35
24 0.490 0.230 0.447- 6 2.29 25 2.29
25 0.740 0.230 0.332- 5 2.29 24 2.29 27 2.33
26 0.490 0.303 0.077- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.740 0.303 0.201- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.490 0.379 0.451- 10 2.34 29 2.34 30 2.37
29 0.740 0.379 0.328- 9 2.34 28 2.34 22 2.36 27 2.37
30 0.485 0.458 0.567- 32 2.31 28 2.37 13 2.38 21 2.38
31 0.477 0.536 0.961- 47 1.68 14 2.34 33 2.38 20 2.42
32 0.738 0.454 0.683- 30 2.31 11 2.32 33 2.40 38 2.46
33 0.736 0.517 0.848- 48 1.73 12 2.36 31 2.38 32 2.40
34 0.490 0.230 0.947- 15 2.29 35 2.29 26 2.33
35 0.740 0.230 0.832- 34 2.29 36 2.33
36 0.740 0.303 0.701- 35 2.33 16 2.34 38 2.37
37 0.490 0.379 0.951- 19 2.34 38 2.34 26 2.37 20 2.40
38 0.740 0.379 0.828- 48 2.18 37 2.34 18 2.34 36 2.37 32 2.46
39 0.252 0.660 0.753- 41 1.65 49 1.85 65 2.04 63 2.04
40 0.515 0.658 0.519- 42 1.61 66 1.98 64 2.04 49 2.07
41 0.226 0.595 0.743- 39 1.65 14 1.71
42 0.511 0.594 0.524- 40 1.61 21 1.69
43 0.974 0.585 0.550- 57 0.98 2 1.67
44 0.216 0.591 0.245- 58 0.99 4 1.66
45 0.996 0.594 0.032- 59 0.98 12 1.65
46 0.751 0.585 0.226- 60 0.98 23 1.73
47 0.474 0.587 0.061- 61 0.99 31 1.68
48 0.732 0.456 0.919- 62 1.00 33 1.73 38 2.18
49 0.284 0.686 0.596- 52 1.10 54 1.10 39 1.85 40 2.07
50 0.504 0.818 0.489- 55 1.06 56 1.07 53 1.09 51 1.20
51 0.348 0.816 0.477- 50 1.20
52 0.166 0.675 0.543- 49 1.10
53 0.573 0.855 0.472- 50 1.09
54 0.291 0.729 0.599- 49 1.10
55 0.551 0.791 0.423- 50 1.06
56 0.523 0.808 0.584- 50 1.07
57 0.059 0.587 0.618- 43 0.98
58 0.294 0.596 0.172- 44 0.99
59 0.929 0.596 0.109- 45 0.98
60 0.728 0.619 0.267- 46 0.98
61 0.578 0.588 0.116- 47 0.99
62 0.748 0.457 0.011- 48 1.00
63 0.459 0.679 0.864- 39 2.04
64 0.547 0.680 0.340- 40 2.04
65 0.039 0.694 0.832- 39 2.04
66 0.723 0.685 0.606- 40 1.98
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 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 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
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 constrained 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 : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.004801420 0.457334370 0.078750750
0.994302910 0.533155090 0.455102820
0.239648280 0.457551430 0.214257730
0.240165430 0.537245010 0.328871190
0.990203980 0.229753060 0.446758070
0.240203980 0.229753060 0.331772670
0.990203980 0.302670420 0.077375210
0.240203980 0.302670420 0.201155530
0.990203980 0.379174550 0.450987660
0.240203980 0.379174550 0.327543080
0.998378530 0.455511560 0.573150950
0.994246580 0.537719540 0.956500430
0.243929960 0.458944240 0.705558980
0.236365350 0.538507790 0.828167940
0.240203980 0.229753060 0.831772670
0.990203980 0.302670420 0.577375210
0.240203980 0.302670420 0.701155530
0.990203980 0.379174550 0.950987660
0.240203980 0.379174550 0.827543080
0.477437500 0.455834240 0.081480000
0.495971230 0.536754680 0.446598500
0.742779020 0.455692290 0.203981980
0.748481170 0.532059820 0.325862080
0.490203980 0.229753060 0.446758070
0.740203980 0.229753060 0.331772670
0.490203980 0.302670420 0.077375210
0.740203980 0.302670420 0.201155530
0.490203980 0.379174550 0.450987660
0.740203980 0.379174550 0.327543080
0.484527060 0.458293260 0.567307400
0.477483690 0.536450350 0.960862930
0.738216240 0.453895060 0.682830290
0.736151610 0.517152900 0.848226040
0.490203980 0.229753060 0.946758070
0.740203980 0.229753060 0.831772670
0.740203980 0.302670420 0.701155530
0.490203980 0.379174550 0.950987660
0.740203980 0.379174550 0.827543080
0.251802860 0.659791060 0.753248460
0.514524100 0.657716500 0.519411270
0.225878980 0.595213010 0.743344270
0.511116150 0.594343920 0.523776280
0.973761690 0.584729950 0.550319340
0.216422590 0.591468490 0.244784150
0.996478100 0.594468920 0.031601570
0.750750900 0.585256300 0.225703330
0.473532540 0.586944120 0.061306270
0.732016280 0.455736870 0.919084400
0.284173560 0.685628170 0.595709290
0.503939090 0.817957450 0.489489410
0.348379090 0.816071610 0.477208380
0.166182390 0.675262740 0.543346500
0.572534710 0.855090890 0.472306030
0.290634120 0.729018640 0.598776280
0.550549120 0.790968430 0.423040620
0.523157770 0.807593120 0.584256440
0.059459200 0.586918600 0.617755960
0.293911520 0.595698140 0.172488410
0.929274950 0.596028360 0.108882200
0.728142350 0.619174200 0.266894160
0.577573770 0.588108260 0.116109840
0.747767240 0.456633490 0.010833460
0.458636700 0.678525130 0.863512770
0.547193150 0.680203750 0.339688880
0.038933740 0.694498460 0.831586150
0.723339320 0.685403070 0.606218230
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043498497 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.043498497 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043498 0.000000 0.000000 2.000000
0.000000 0.000000 0.046137 1.000000
0.043498 0.000000 0.046137 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 162
number of dos NEDOS = 301 number of ions NIONS = 66
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 1476 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 40 8 2 12 4
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 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. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; 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= -0.134E-26a.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 = 28.09 16.00 12.01 1.00 35.45
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32 0.99
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 256.0000 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 = 0.15E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 31.87 215.05
Fermi-wavevector in a.u.,A,eV,Ry = 0.811316 1.533165 8.955817 0.658234
Thomas-Fermi vector in A = 1.920653
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 34
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 : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.04349850 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.04613712 0.167
0.04349850 0.00000000 0.04613712 0.333
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.33333333 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.50000000 0.167
0.33333333 0.00000000 0.50000000 0.333
position of ions in fractional coordinates (direct lattice)
0.00480142 0.45733437 0.07875075
0.99430291 0.53315509 0.45510282
0.23964828 0.45755143 0.21425773
0.24016543 0.53724501 0.32887119
0.99020398 0.22975306 0.44675807
0.24020398 0.22975306 0.33177267
0.99020398 0.30267042 0.07737521
0.24020398 0.30267042 0.20115553
0.99020398 0.37917455 0.45098766
0.24020398 0.37917455 0.32754308
0.99837853 0.45551156 0.57315095
0.99424658 0.53771954 0.95650043
0.24392996 0.45894424 0.70555898
0.23636535 0.53850779 0.82816794
0.24020398 0.22975306 0.83177267
0.99020398 0.30267042 0.57737521
0.24020398 0.30267042 0.70115553
0.99020398 0.37917455 0.95098766
0.24020398 0.37917455 0.82754308
0.47743750 0.45583424 0.08148000
0.49597123 0.53675468 0.44659850
0.74277902 0.45569229 0.20398198
0.74848117 0.53205982 0.32586208
0.49020398 0.22975306 0.44675807
0.74020398 0.22975306 0.33177267
0.49020398 0.30267042 0.07737521
0.74020398 0.30267042 0.20115553
0.49020398 0.37917455 0.45098766
0.74020398 0.37917455 0.32754308
0.48452706 0.45829326 0.56730740
0.47748369 0.53645035 0.96086293
0.73821624 0.45389506 0.68283029
0.73615161 0.51715290 0.84822604
0.49020398 0.22975306 0.94675807
0.74020398 0.22975306 0.83177267
0.74020398 0.30267042 0.70115553
0.49020398 0.37917455 0.95098766
0.74020398 0.37917455 0.82754308
0.25180286 0.65979106 0.75324846
0.51452410 0.65771650 0.51941127
0.22587898 0.59521301 0.74334427
0.51111615 0.59434392 0.52377628
0.97376169 0.58472995 0.55031934
0.21642259 0.59146849 0.24478415
0.99647810 0.59446892 0.03160157
0.75075090 0.58525630 0.22570333
0.47353254 0.58694412 0.06130627
0.73201628 0.45573687 0.91908440
0.28417356 0.68562817 0.59570929
0.50393909 0.81795745 0.48948941
0.34837909 0.81607161 0.47720838
0.16618239 0.67526274 0.54334650
0.57253471 0.85509089 0.47230603
0.29063412 0.72901864 0.59877628
0.55054912 0.79096843 0.42304062
0.52315777 0.80759312 0.58425644
0.05945920 0.58691860 0.61775596
0.29391152 0.59569814 0.17248841
0.92927495 0.59602836 0.10888220
0.72814235 0.61917420 0.26689416
0.57757377 0.58810826 0.11610984
0.74776724 0.45663349 0.01083346
0.45863670 0.67852513 0.86351277
0.54719315 0.68020375 0.33968888
0.03893374 0.69449846 0.83158615
0.72333932 0.68540307 0.60621823
position of ions in cartesian coordinates (Angst):
0.03679376 11.58254172 0.85344235
7.61944263 13.50279244 4.93206759
1.83644873 11.58803903 2.32196673
1.84041171 13.60637457 3.56406259
7.58803212 5.81877195 4.84163336
1.84070712 5.81877195 3.59550669
7.58803212 7.66549159 0.83853527
1.84070712 7.66549159 2.17997478
7.58803212 9.60305049 4.88747053
1.84070712 9.60305049 3.54966952
7.65067451 11.53637687 6.21138586
7.61901097 13.61839261 10.36584385
1.86925968 11.62331361 7.64632611
1.81129131 13.63835599 8.97507129
1.84070712 5.81877195 9.01413669
7.58803212 7.66549159 6.25716527
1.84070712 7.66549159 7.59860478
7.58803212 9.60305049 10.30610053
1.84070712 9.60305049 8.96829952
3.65865131 11.54454913 0.88301994
3.80067713 13.59395638 4.83990406
5.69198991 11.54095407 2.21060575
5.73568605 13.47505341 3.53145209
3.75648212 5.81877195 4.84163336
5.67225712 5.81877195 3.59550669
3.75648212 7.66549159 0.83853527
5.67225712 7.66549159 2.17997478
3.75648212 9.60305049 4.88747053
5.67225712 9.60305049 3.54966952
3.71297931 11.60682676 6.14805779
3.65900526 13.58624885 10.41312140
5.65702487 11.49543707 7.40000939
5.64120340 13.09751778 9.19244613
3.75648212 5.81877195 10.26026336
5.67225712 5.81877195 9.01413669
5.67225712 7.66549159 7.59860478
3.75648212 9.60305049 10.30610053
5.67225712 9.60305049 8.96829952
1.92959050 16.71000034 8.16314941
3.94284963 16.65745962 5.62899498
1.73093321 15.07448373 8.05581512
3.91673417 15.05247299 5.67629973
7.46203321 14.80898766 5.96395377
1.65846795 14.97964927 2.65278948
7.63611133 15.05563876 0.34247443
5.75307922 14.82231811 2.44600567
3.62872721 14.86506417 0.66439199
5.60951396 11.54208312 9.96035660
2.17765041 17.36435616 6.45585646
3.86173564 20.71575397 5.30472400
2.66966380 20.66799281 5.17163129
1.27347227 17.10183921 5.88838729
4.38739074 21.65620290 5.11850325
2.22715832 18.46327188 6.48909423
4.21891296 20.03222465 4.58460119
4.00901031 20.45326488 6.33173895
0.45564180 14.86441785 6.69478196
2.25227337 15.08677023 1.86930175
7.12112687 15.09513345 1.17998471
5.57982764 15.68132962 2.89240140
4.42600556 14.89454741 1.25831252
5.73021514 11.56479109 0.11740502
3.51457890 17.18446315 9.35811240
4.19319583 17.22697621 3.68129671
0.29835314 17.58900690 9.01211532
5.54302154 17.35865523 6.56974458
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 38169
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.3333 0.0000 0.5000 plane waves: 38178
maximum and minimum number of plane-waves per node : 38281 38169
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 701521. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 6116. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 202. kBytes
wavefun : 401998. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 256.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1388
Maximum index for augmentation-charges 4208 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.1428799E+04 (-0.8333019E+04)
number of electron 256.0000000 magnetization
augmentation part 256.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25860.69085854
-Hartree energ DENC = -34542.84432959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -18.36677885
PAW double counting = 7841.10245098 -7153.46082637
entropy T*S EENTRO = -0.00514031
eigenvalues EBANDS = -308.68930302
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1428.79886691 eV
energy without entropy = 1428.80400721 energy(sigma->0) = 1428.80058034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1742
total energy-change (2. order) :-0.1544516E+04 (-0.1481656E+04)
number of electron 256.0000000 magnetization
augmentation part 256.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25860.69085854
-Hartree energ DENC = -34542.84432959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -18.36677885
PAW double counting = 7841.10245098 -7153.46082637
entropy T*S EENTRO = -0.01733904
eigenvalues EBANDS = -1853.19308011
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.71710892 eV
energy without entropy = -115.69976988 energy(sigma->0) = -115.71132924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.2350036E+03 (-0.2318004E+03)
number of electron 256.0000000 magnetization
augmentation part 256.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25860.69085854
-Hartree energ DENC = -34542.84432959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -18.36677885
PAW double counting = 7841.10245098 -7153.46082637
entropy T*S EENTRO = -0.00828244
eigenvalues EBANDS = -2088.20576543
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -350.72073763 eV
energy without entropy = -350.71245520 energy(sigma->0) = -350.71797682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.1126319E+02 (-0.1120944E+02)
number of electron 256.0000000 magnetization
augmentation part 256.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25860.69085854
-Hartree energ DENC = -34542.84432959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -18.36677885
PAW double counting = 7841.10245098 -7153.46082637
entropy T*S EENTRO = -0.00903060
eigenvalues EBANDS = -2099.46820742
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.98392779 eV
energy without entropy = -361.97489719 energy(sigma->0) = -361.98091759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.4369645E+00 (-0.4367203E+00)
number of electron 255.9999846 magnetization
augmentation part -6.3195135 magnetization
Broyden mixing:
rms(total) = 0.36015E+01 rms(broyden)= 0.35998E+01
rms(prec ) = 0.37433E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25860.69085854
-Hartree energ DENC = -34542.84432959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -18.36677885
PAW double counting = 7841.10245098 -7153.46082637
entropy T*S EENTRO = -0.00859366
eigenvalues EBANDS = -2099.90560884
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.42089228 eV
energy without entropy = -362.41229861 energy(sigma->0) = -362.41802772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2162769E+02 (-0.7645540E+01)
number of electron 255.9999866 magnetization
augmentation part -7.1362418 magnetization
Broyden mixing:
rms(total) = 0.20740E+01 rms(broyden)= 0.20735E+01
rms(prec ) = 0.21123E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2190
1.2190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25860.69085854
-Hartree energ DENC = -34832.40632916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -2.33624992
PAW double counting = 13308.10560065 -12625.27475571
entropy T*S EENTRO = -0.01316329
eigenvalues EBANDS = -1799.93110189
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -340.79320525 eV
energy without entropy = -340.78004196 energy(sigma->0) = -340.78881749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.5878561E-01 (-0.2093577E+01)
number of electron 255.9999871 magnetization
augmentation part -7.6093094 magnetization
Broyden mixing:
rms(total) = 0.10540E+01 rms(broyden)= 0.10537E+01
rms(prec ) = 0.11036E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2352
1.1301 1.3403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25860.69085854
-Hartree energ DENC = -34870.17683494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3.69537826
PAW double counting = 19926.88296233 -19245.45481945
entropy T*S EENTRO = 0.00379098
eigenvalues EBANDS = -1766.74769090
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -340.73441964 eV
energy without entropy = -340.73821062 energy(sigma->0) = -340.73568330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.5643078E+00 (-0.4054023E+00)
number of electron 255.9999869 magnetization
augmentation part -7.4744720 magnetization
Broyden mixing:
rms(total) = 0.54412E+00 rms(broyden)= 0.54408E+00
rms(prec ) = 0.60971E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2076
1.8205 0.9012 0.9012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25860.69085854
-Hartree energ DENC = -34922.39826415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5.09918258
PAW double counting = 22797.67316980 -22116.33870484
entropy T*S EENTRO = -0.03020107
eigenvalues EBANDS = -1715.23808821
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -340.17011183 eV
energy without entropy = -340.13991076 energy(sigma->0) = -340.16004480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.3015269E+00 (-0.2303908E+00)
number of electron 255.9999869 magnetization
augmentation part -7.3752977 magnetization
Broyden mixing:
rms(total) = 0.30744E+00 rms(broyden)= 0.30742E+00
rms(prec ) = 0.33746E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2849
2.4725 1.0613 1.0613 0.5447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25860.69085854
-Hartree energ DENC = -34915.52864244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6.68981719
PAW double counting = 24044.86819199 -23363.74251083
entropy T*S EENTRO = -0.01398474
eigenvalues EBANDS = -1723.20425022
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.86858497 eV
energy without entropy = -339.85460023 energy(sigma->0) = -339.86392339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) : 0.1230987E+00 (-0.3906534E-01)
number of electron 255.9999868 magnetization
augmentation part -7.3590049 magnetization
Broyden mixing:
rms(total) = 0.11610E+00 rms(broyden)= 0.11609E+00
rms(prec ) = 0.13060E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2548
2.5176 1.1861 1.1861 0.8441 0.5402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25860.69085854
-Hartree energ DENC = -34952.90644094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.70520885
PAW double counting = 25396.39413777 -24715.55236397
entropy T*S EENTRO = -0.04399983
eigenvalues EBANDS = -1687.40482224
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.74548630 eV
energy without entropy = -339.70148647 energy(sigma->0) = -339.73081969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.1609312E-01 (-0.3415478E-01)
number of electron 255.9999869 magnetization
augmentation part -7.4194618 magnetization
Broyden mixing:
rms(total) = 0.11999E+00 rms(broyden)= 0.11995E+00
rms(prec ) = 0.13272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1296
2.4822 1.1943 1.1943 0.9315 0.5380 0.4372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25860.69085854
-Hartree energ DENC = -34964.95474173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.05327335
PAW double counting = 25393.04319763 -24712.21748374
entropy T*S EENTRO = -0.02862923
eigenvalues EBANDS = -1675.71998979
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.76157942 eV
energy without entropy = -339.73295020 energy(sigma->0) = -339.75203635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.1186951E-01 (-0.4647967E-02)
number of electron 255.9999869 magnetization
augmentation part -7.4309051 magnetization
Broyden mixing:
rms(total) = 0.88154E-01 rms(broyden)= 0.88151E-01
rms(prec ) = 0.91557E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1652
2.4760 1.7782 1.0931 0.9104 0.9104 0.5424 0.4461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25860.69085854
-Hartree energ DENC = -34964.47445919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.02048883
PAW double counting = 25208.23159784 -24527.34863187
entropy T*S EENTRO = -0.04045985
eigenvalues EBANDS = -1676.20103974
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.74970991 eV
energy without entropy = -339.70925006 energy(sigma->0) = -339.73622329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.6160656E-02 (-0.3664215E-02)
number of electron 255.9999869 magnetization
augmentation part -7.4126517 magnetization
Broyden mixing:
rms(total) = 0.40563E-01 rms(broyden)= 0.40545E-01
rms(prec ) = 0.42538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2091
2.4141 2.4141 0.9840 0.9840 1.1342 0.7527 0.5502 0.4395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25860.69085854
-Hartree energ DENC = -34965.77054774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.92361373
PAW double counting = 24991.12222173 -24310.16372711
entropy T*S EENTRO = -0.03957297
eigenvalues EBANDS = -1674.87833096
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.74354925 eV
energy without entropy = -339.70397628 energy(sigma->0) = -339.73035826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.1323075E-02 (-0.1428379E-02)
number of electron 255.9999869 magnetization
augmentation part -7.3983816 magnetization
Broyden mixing:
rms(total) = 0.15742E-01 rms(broyden)= 0.15729E-01
rms(prec ) = 0.18189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2150
2.5870 2.5870 0.8735 0.8735 1.0307 0.9978 0.9978 0.5451 0.4423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25860.69085854
-Hartree energ DENC = -34969.14929703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.92309953
PAW double counting = 24800.32963532 -24119.34258819
entropy T*S EENTRO = -0.03997385
eigenvalues EBANDS = -1671.52854218
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.74487233 eV
energy without entropy = -339.70489848 energy(sigma->0) = -339.73154771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.5747780E-03 (-0.1924723E-03)
number of electron 255.9999869 magnetization
augmentation part -7.3951003 magnetization
Broyden mixing:
rms(total) = 0.13734E-01 rms(broyden)= 0.13732E-01
rms(prec ) = 0.15657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2152
2.5119 2.5119 1.3427 0.9541 0.9541 1.0857 1.0857 0.7138 0.5491 0.4432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25860.69085854
-Hartree energ DENC = -34971.63017890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.94425267
PAW double counting = 24755.57079046 -24074.57237916
entropy T*S EENTRO = -0.03994185
eigenvalues EBANDS = -1669.08078441
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.74544711 eV
energy without entropy = -339.70550526 energy(sigma->0) = -339.73213316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.3901334E-03 (-0.8990046E-04)
number of electron 255.9999869 magnetization
augmentation part -7.3961021 magnetization
Broyden mixing:
rms(total) = 0.72057E-02 rms(broyden)= 0.72049E-02
rms(prec ) = 0.93089E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2290
2.6154 2.6154 1.6443 1.1698 0.9650 0.9650 0.9361 0.9361 0.6799 0.5482
0.4435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25860.69085854
-Hartree energ DENC = -34973.75578635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.99107093
PAW double counting = 24778.35931806 -24097.37116410
entropy T*S EENTRO = -0.04013888
eigenvalues EBANDS = -1666.99193097
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.74583724 eV
energy without entropy = -339.70569836 energy(sigma->0) = -339.73245761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.6265792E-03 (-0.1200755E-03)
number of electron 255.9999869 magnetization
augmentation part -7.4002871 magnetization
Broyden mixing:
rms(total) = 0.41051E-02 rms(broyden)= 0.41005E-02
rms(prec ) = 0.58229E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2465
2.7454 2.6220 1.8788 1.4588 0.9513 0.9513 0.9462 0.9462 0.7985 0.4432
0.5479 0.6684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25860.69085854
-Hartree energ DENC = -34976.64675663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.05091025
PAW double counting = 24791.30288010 -24110.32193550
entropy T*S EENTRO = -0.04000579
eigenvalues EBANDS = -1664.15435033
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.74646382 eV
energy without entropy = -339.70645803 energy(sigma->0) = -339.73312856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.7258415E-03 (-0.4782436E-04)
number of electron 255.9999869 magnetization
augmentation part -7.4008881 magnetization
Broyden mixing:
rms(total) = 0.42354E-02 rms(broyden)= 0.42339E-02
rms(prec ) = 0.52756E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2239
2.6789 2.6789 2.1412 1.2308 1.0204 1.0204 1.0066 1.0066 0.4433 0.7245
0.7245 0.5482 0.6870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25860.69085854
-Hartree energ DENC = -34978.11647414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.05598463
PAW double counting = 24793.33452081 -24112.35150206
entropy T*S EENTRO = -0.04007280
eigenvalues EBANDS = -1662.69244018
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.74718966 eV
energy without entropy = -339.70711686 energy(sigma->0) = -339.73383206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.5752498E-03 (-0.2011537E-04)
number of electron 255.9999869 magnetization
augmentation part -7.3989444 magnetization
Broyden mixing:
rms(total) = 0.30312E-02 rms(broyden)= 0.30305E-02
rms(prec ) = 0.38917E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2743
3.2827 2.3698 1.8911 1.8911 1.3501 0.9927 0.9927 0.8050 0.8050 0.9797
0.4432 0.5478 0.8122 0.6773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25860.69085854
-Hartree energ DENC = -34979.23276514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.06024337
PAW double counting = 24790.13021085 -24109.14682924
entropy T*S EENTRO = -0.04002401
eigenvalues EBANDS = -1661.58139482
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.74776491 eV
energy without entropy = -339.70774091 energy(sigma->0) = -339.73442358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.6938726E-03 (-0.1384883E-04)
number of electron 255.9999869 magnetization
augmentation part -7.3983342 magnetization
Broyden mixing:
rms(total) = 0.25427E-02 rms(broyden)= 0.25421E-02
rms(prec ) = 0.29746E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3399
3.8020 2.3425 2.3425 2.2988 1.0237 1.0237 1.1430 1.1430 0.8432 0.8432
0.8094 0.8094 0.4432 0.5478 0.6832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25860.69085854
-Hartree energ DENC = -34980.80321125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.07349728
PAW double counting = 24783.84146347 -24102.85725189
entropy T*S EENTRO = -0.04007270
eigenvalues EBANDS = -1660.02567777
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.74845878 eV
energy without entropy = -339.70838608 energy(sigma->0) = -339.73510122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.4790234E-03 (-0.8883403E-05)
number of electron 255.9999869 magnetization
augmentation part -7.3982401 magnetization
Broyden mixing:
rms(total) = 0.22490E-02 rms(broyden)= 0.22486E-02
rms(prec ) = 0.24742E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3508
4.5051 2.5883 2.1647 2.1647 1.0546 1.0546 1.1019 1.1019 0.8236 0.8236
0.4432 0.5478 0.8729 0.8729 0.8149 0.6777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25860.69085854
-Hartree energ DENC = -34981.88052620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.07863184
PAW double counting = 24790.01856445 -24109.03494484
entropy T*S EENTRO = -0.04008135
eigenvalues EBANDS = -1658.95337578
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.74893781 eV
energy without entropy = -339.70885646 energy(sigma->0) = -339.73557736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.1659179E-03 (-0.4094465E-05)
number of electron 255.9999869 magnetization
augmentation part -7.3985685 magnetization
Broyden mixing:
rms(total) = 0.11620E-02 rms(broyden)= 0.11617E-02
rms(prec ) = 0.13790E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3593
4.7766 2.8013 2.3152 1.6520 1.1602 1.1602 1.2726 0.9917 0.9917 0.8573
0.8573 1.0491 0.4432 0.5478 0.7876 0.7876 0.6572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25860.69085854
-Hartree energ DENC = -34982.33299463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.08029033
PAW double counting = 24792.06655766 -24111.08290504
entropy T*S EENTRO = -0.04008256
eigenvalues EBANDS = -1658.50276357
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.74910372 eV
energy without entropy = -339.70902117 energy(sigma->0) = -339.73574287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.1221042E-03 (-0.2139498E-05)
number of electron 255.9999869 magnetization
augmentation part -7.3987652 magnetization
Broyden mixing:
rms(total) = 0.56746E-03 rms(broyden)= 0.56691E-03
rms(prec ) = 0.79945E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4334
5.6296 2.8167 2.3735 1.9632 1.4182 1.4182 1.1090 1.1090 0.9733 0.9733
0.8702 0.8702 1.0311 0.4432 0.5478 0.7932 0.7932 0.6678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 25860.69085854
-Hartree energ DENC = -34982.53810139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.08028320
PAW double counting = 24793.02257477 -24112.03896396
entropy T*S EENTRO = -0.04006791
eigenvalues EBANDS = -1658.29774461
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.74922583 eV
energy without entropy = -339.70915792 energy(sigma->0) = -339.73586986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------