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 23:51:27
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 0.007 0.458 0.076- 3 2.32 18 2.41 12 2.42 22 2.42
2 0.999 0.535 0.451- 43 1.67 4 2.33 11 2.34 23 2.35
3 0.242 0.459 0.211- 1 2.32 20 2.32 10 2.34 4 2.37
4 0.244 0.539 0.325- 44 1.66 2 2.33 21 2.34 3 2.37
5 0.993 0.232 0.443- 6 2.29 25 2.29 16 2.33
6 0.243 0.232 0.328- 5 2.29 24 2.29 8 2.33
7 0.993 0.305 0.074- 8 2.34 27 2.34 18 2.37
8 0.243 0.305 0.198- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.993 0.381 0.447- 10 2.34 29 2.34 11 2.34 16 2.37
10 0.243 0.381 0.324- 3 2.34 9 2.34 28 2.34 8 2.37
11 0.002 0.457 0.570- 32 2.32 9 2.34 2 2.34 13 2.37
12 0.997 0.538 0.955- 45 1.65 14 2.31 33 2.36 1 2.42
13 0.247 0.461 0.702- 11 2.37 30 2.38 14 2.42 19 2.42
14 0.238 0.541 0.826- 41 1.70 12 2.31 31 2.34 13 2.42
15 0.243 0.232 0.828- 34 2.29 17 2.33
16 0.993 0.305 0.574- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.243 0.305 0.698- 15 2.33 16 2.34 19 2.37
18 0.993 0.381 0.947- 19 2.34 38 2.34 7 2.37 1 2.41
19 0.243 0.381 0.824- 18 2.34 37 2.34 17 2.37 13 2.42
20 0.480 0.458 0.077- 3 2.32 37 2.41 22 2.43 31 2.43
21 0.499 0.539 0.443- 42 1.67 4 2.34 23 2.34 30 2.38
22 0.744 0.457 0.200- 23 2.34 29 2.35 1 2.42 20 2.43
23 0.752 0.534 0.322- 46 1.73 21 2.34 22 2.34 2 2.35
24 0.493 0.232 0.443- 6 2.29 25 2.29
25 0.743 0.232 0.328- 5 2.29 24 2.29 27 2.33
26 0.493 0.305 0.074- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.743 0.305 0.198- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.493 0.381 0.447- 10 2.34 29 2.34 30 2.37
29 0.743 0.381 0.324- 9 2.34 28 2.34 22 2.35 27 2.37
30 0.488 0.460 0.564- 32 2.32 28 2.37 13 2.38 21 2.38
31 0.481 0.539 0.957- 47 1.68 14 2.34 33 2.38 20 2.43
32 0.742 0.456 0.679- 30 2.32 11 2.32 33 2.40 38 2.46
33 0.739 0.519 0.845- 48 1.74 12 2.36 31 2.38 32 2.40
34 0.493 0.232 0.943- 15 2.29 35 2.29 26 2.33
35 0.743 0.232 0.828- 34 2.29 36 2.33
36 0.743 0.305 0.698- 35 2.33 16 2.34 38 2.37
37 0.493 0.381 0.947- 19 2.34 38 2.34 26 2.37 20 2.41
38 0.743 0.381 0.824- 48 2.18 37 2.34 18 2.34 36 2.37 32 2.46
39 0.235 0.663 0.761- 41 1.65 49 1.81 65 2.03 63 2.04
40 0.539 0.658 0.521- 42 1.57 66 1.92 64 1.99
41 0.220 0.599 0.746- 39 1.65 14 1.70
42 0.511 0.597 0.516- 40 1.57 21 1.67
43 0.980 0.586 0.547- 57 0.98 2 1.67
44 0.224 0.594 0.243- 58 0.99 4 1.66
45 0.001 0.594 0.033- 59 0.98 12 1.65
46 0.753 0.586 0.221- 60 0.98 23 1.73
47 0.477 0.590 0.056- 61 0.99 31 1.68
48 0.731 0.458 0.916- 62 1.00 33 1.74 38 2.18
49 0.245 0.692 0.607- 52 1.09 54 1.09 39 1.81
50 0.504 0.796 0.505- 56 1.00 55 1.03 53 1.07
51 0.306 0.785 0.497-
52 0.119 0.684 0.565- 49 1.09
53 0.583 0.830 0.486- 50 1.07
54 0.259 0.735 0.611- 49 1.09
55 0.520 0.774 0.425- 50 1.03
56 0.502 0.788 0.594- 50 1.00
57 0.065 0.589 0.615- 43 0.98
58 0.297 0.598 0.169- 44 0.99
59 0.929 0.596 0.108- 45 0.98
60 0.739 0.620 0.264- 46 0.98
61 0.580 0.591 0.112- 47 0.99
62 0.752 0.458 0.007- 48 1.00
63 0.446 0.685 0.863- 39 2.04
64 0.615 0.680 0.353- 40 1.99
65 0.028 0.695 0.852- 39 2.03
66 0.727 0.675 0.631- 40 1.92
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)
0.006769750 0.458361940 0.076165160
0.998959790 0.534769410 0.451029470
0.242399490 0.459469400 0.210607270
0.244472570 0.539298880 0.324836510
0.992652990 0.231592920 0.443191730
0.242652990 0.231592920 0.328206330
0.992652990 0.304510280 0.073808870
0.242652990 0.304510280 0.197589190
0.992652990 0.381014410 0.447421320
0.242652990 0.381014410 0.323976740
0.001785060 0.457302010 0.569530060
0.997494720 0.538253010 0.954554610
0.246958730 0.461328100 0.702301350
0.237961400 0.541082260 0.825695080
0.242652990 0.231592920 0.828206330
0.992652990 0.304510280 0.573808870
0.242652990 0.304510280 0.697589190
0.992652990 0.381014410 0.947421320
0.242652990 0.381014410 0.823976740
0.479516300 0.457961650 0.077205730
0.499461960 0.538743460 0.442816900
0.744164970 0.457333500 0.200399410
0.752031370 0.533597000 0.322372520
0.492652990 0.231592920 0.443191730
0.742652990 0.231592920 0.328206330
0.492652990 0.304510280 0.073808870
0.742652990 0.304510280 0.197589190
0.492652990 0.381014410 0.447421320
0.742652990 0.381014410 0.323976740
0.487684510 0.460344570 0.564082710
0.480530230 0.538912680 0.956906560
0.741689060 0.455830530 0.679368540
0.739317280 0.519001730 0.844912240
0.492652990 0.231592920 0.943191730
0.742652990 0.231592920 0.828206330
0.742652990 0.304510280 0.697589190
0.492652990 0.381014410 0.947421320
0.742652990 0.381014410 0.823976740
0.234818830 0.663493870 0.760874720
0.538970790 0.658324990 0.521291050
0.220301340 0.598830070 0.746126110
0.511349240 0.596871670 0.515841390
0.979651890 0.586006460 0.547050910
0.223706890 0.594208810 0.243037930
0.001475490 0.594112430 0.032677690
0.752573960 0.586401720 0.221226370
0.476813620 0.589669270 0.056492280
0.731486980 0.457562310 0.915737760
0.244944360 0.691672870 0.607275260
0.504128940 0.795939720 0.504566670
0.306495160 0.785003160 0.497001180
0.118907850 0.683618380 0.565124760
0.582907720 0.830028040 0.486287650
0.259252380 0.734530030 0.610621340
0.519638670 0.773810500 0.425153780
0.502360580 0.787747930 0.594493020
0.064807160 0.588515650 0.614782060
0.297355300 0.598098640 0.168805780
0.929228160 0.595835090 0.107602800
0.738515500 0.620466740 0.263609880
0.579956120 0.590624330 0.112176960
0.751588150 0.458278690 0.006991260
0.446311050 0.684537280 0.863439920
0.615462410 0.679696430 0.353085260
0.027782870 0.695007280 0.851751020
0.726875350 0.675398420 0.631106730
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)
0.00676975 0.45836194 0.07616516
0.99895979 0.53476941 0.45102947
0.24239949 0.45946940 0.21060727
0.24447257 0.53929888 0.32483651
0.99265299 0.23159292 0.44319173
0.24265299 0.23159292 0.32820633
0.99265299 0.30451028 0.07380887
0.24265299 0.30451028 0.19758919
0.99265299 0.38101441 0.44742132
0.24265299 0.38101441 0.32397674
0.00178506 0.45730201 0.56953006
0.99749472 0.53825301 0.95455461
0.24695873 0.46132810 0.70230135
0.23796140 0.54108226 0.82569508
0.24265299 0.23159292 0.82820633
0.99265299 0.30451028 0.57380887
0.24265299 0.30451028 0.69758919
0.99265299 0.38101441 0.94742132
0.24265299 0.38101441 0.82397674
0.47951630 0.45796165 0.07720573
0.49946196 0.53874346 0.44281690
0.74416497 0.45733350 0.20039941
0.75203137 0.53359700 0.32237252
0.49265299 0.23159292 0.44319173
0.74265299 0.23159292 0.32820633
0.49265299 0.30451028 0.07380887
0.74265299 0.30451028 0.19758919
0.49265299 0.38101441 0.44742132
0.74265299 0.38101441 0.32397674
0.48768451 0.46034457 0.56408271
0.48053023 0.53891268 0.95690656
0.74168906 0.45583053 0.67936854
0.73931728 0.51900173 0.84491224
0.49265299 0.23159292 0.94319173
0.74265299 0.23159292 0.82820633
0.74265299 0.30451028 0.69758919
0.49265299 0.38101441 0.94742132
0.74265299 0.38101441 0.82397674
0.23481883 0.66349387 0.76087472
0.53897079 0.65832499 0.52129105
0.22030134 0.59883007 0.74612611
0.51134924 0.59687167 0.51584139
0.97965189 0.58600646 0.54705091
0.22370689 0.59420881 0.24303793
0.00147549 0.59411243 0.03267769
0.75257396 0.58640172 0.22122637
0.47681362 0.58966927 0.05649228
0.73148698 0.45756231 0.91573776
0.24494436 0.69167287 0.60727526
0.50412894 0.79593972 0.50456667
0.30649516 0.78500316 0.49700118
0.11890785 0.68361838 0.56512476
0.58290772 0.83002804 0.48628765
0.25925238 0.73453003 0.61062134
0.51963867 0.77381050 0.42515378
0.50236058 0.78774793 0.59449302
0.06480716 0.58851565 0.61478206
0.29735530 0.59809864 0.16880578
0.92922816 0.59583509 0.10760280
0.73851550 0.62046674 0.26360988
0.57995612 0.59062433 0.11217696
0.75158815 0.45827869 0.00699126
0.44631105 0.68453728 0.86343992
0.61546241 0.67969643 0.35308526
0.02778287 0.69500728 0.85175102
0.72687535 0.67539842 0.63110673
position of ions in cartesian coordinates (Angst):
0.05187727 11.60856616 0.82542164
7.65512877 13.54367703 4.88792363
1.85753153 11.63661392 2.28240574
1.87341775 13.65839129 3.52033772
7.60679913 5.86536861 4.80298401
1.85947413 5.86536861 3.55685733
7.60679913 7.71208825 0.79988591
1.85947413 7.71208825 2.14132543
7.60679913 9.64964715 4.84882117
1.85947413 9.64964715 3.51102017
0.01367909 11.58172217 6.17214534
7.64390179 13.63190338 10.34475649
1.89246944 11.68368773 7.61102233
1.82352200 13.70355753 8.94827226
1.85947413 5.86536861 8.97548733
7.60679913 7.71208825 6.21851591
1.85947413 7.71208825 7.55995543
7.60679913 9.64964715 10.26745117
1.85947413 9.64964715 8.92965017
3.67458136 11.59842834 0.83669857
3.82742695 13.64432462 4.79892188
5.70261058 11.58251969 2.17178051
5.76289159 13.51398434 3.49363482
3.77524913 5.86536861 4.80298401
5.69102413 5.86536861 3.55685733
3.77524913 7.71208825 0.79988591
5.69102413 7.71208825 2.14132543
3.77524913 9.64964715 4.84882117
5.69102413 9.64964715 3.51102017
3.73717517 11.65877865 6.11311099
3.68235121 13.64861032 10.37024519
5.68363744 11.54445517 7.36249350
5.66546225 13.14434161 9.15653362
3.77524913 5.86536861 10.22161401
5.69102413 5.86536861 8.97548733
5.69102413 7.71208825 7.55995543
3.77524913 9.64964715 10.26745117
5.69102413 9.64964715 8.92965017
1.79944018 16.80377845 8.24579717
4.13018706 16.67287036 5.64936664
1.68819120 15.16609012 8.08596265
3.91852036 15.11649129 5.59030726
7.50717040 14.84131681 5.92853294
1.71428827 15.04905116 2.63386524
0.01130683 15.04661022 0.35413662
5.76704951 14.85132724 2.39748769
3.65387045 14.93408187 0.61222153
5.60545788 11.58831458 9.92408820
1.87703313 17.51744544 6.58119988
3.86319048 20.15812854 5.46812019
2.34870306 19.88114703 5.38613101
0.91120275 17.31345582 6.12440396
4.46688015 21.02145615 5.27002570
1.98667691 18.60285445 6.61746222
3.98204309 19.59767949 4.60750205
3.84963936 19.95066162 6.44267543
0.49662375 14.90486506 6.66255303
2.27866340 15.14756578 1.82939213
7.12076831 15.09023866 1.16611952
5.65931813 15.71406475 2.85680881
4.44426174 14.95826991 1.21569088
5.75949515 11.60645776 0.07576610
3.42012621 17.33672806 9.35732291
4.71634999 17.21412773 3.82647676
0.21290291 17.60189337 9.23064726
5.57011849 17.10527546 6.83946772
--------------------------------------------------------------------------------------------------------
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 701520. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 6115. 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 1389
Maximum index for augmentation-charges 4213 (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 : 1360
total energy-change (2. order) : 0.1429086E+04 (-0.8343967E+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 = 26436.42020251
-Hartree energ DENC = -35113.65611025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -18.13896780
PAW double counting = 7841.10245098 -7153.46082637
entropy T*S EENTRO = -0.01351944
eigenvalues EBANDS = -313.53922501
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1429.08594015 eV
energy without entropy = 1429.09945959 energy(sigma->0) = 1429.09044663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1734
total energy-change (2. order) :-0.1541757E+04 (-0.1479677E+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 = 26436.42020251
-Hartree energ DENC = -35113.65611025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -18.13896780
PAW double counting = 7841.10245098 -7153.46082637
entropy T*S EENTRO = -0.02291562
eigenvalues EBANDS = -1855.28718727
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.67141830 eV
energy without entropy = -112.64850267 energy(sigma->0) = -112.66377976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.2345745E+03 (-0.2314559E+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 = 26436.42020251
-Hartree energ DENC = -35113.65611025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -18.13896780
PAW double counting = 7841.10245098 -7153.46082637
entropy T*S EENTRO = -0.00066531
eigenvalues EBANDS = -2089.88390189
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -347.24588260 eV
energy without entropy = -347.24521729 energy(sigma->0) = -347.24566083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.1076512E+02 (-0.1070086E+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 = 26436.42020251
-Hartree energ DENC = -35113.65611025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -18.13896780
PAW double counting = 7841.10245098 -7153.46082637
entropy T*S EENTRO = -0.00978107
eigenvalues EBANDS = -2100.63990361
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.01100008 eV
energy without entropy = -358.00121902 energy(sigma->0) = -358.00773973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.3840760E+00 (-0.3837346E+00)
number of electron 255.9999956 magnetization
augmentation part -6.3022328 magnetization
Broyden mixing:
rms(total) = 0.36740E+01 rms(broyden)= 0.36724E+01
rms(prec ) = 0.38188E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26436.42020251
-Hartree energ DENC = -35113.65611025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -18.13896780
PAW double counting = 7841.10245098 -7153.46082637
entropy T*S EENTRO = -0.00950970
eigenvalues EBANDS = -2101.02425099
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.39507608 eV
energy without entropy = -358.38556639 energy(sigma->0) = -358.39190619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.2231017E+02 (-0.7526073E+01)
number of electron 255.9999968 magnetization
augmentation part -7.1403920 magnetization
Broyden mixing:
rms(total) = 0.20995E+01 rms(broyden)= 0.20990E+01
rms(prec ) = 0.21364E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2073
1.2073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26436.42020251
-Hartree energ DENC = -35402.57694019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -2.09505482
PAW double counting = 13370.30167152 -12687.51856620
entropy T*S EENTRO = -0.01269390
eigenvalues EBANDS = -1800.97545854
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.08490409 eV
energy without entropy = -336.07221018 energy(sigma->0) = -336.08067279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.1996470E+00 (-0.2207772E+01)
number of electron 255.9999972 magnetization
augmentation part -7.6281612 magnetization
Broyden mixing:
rms(total) = 0.10806E+01 rms(broyden)= 0.10803E+01
rms(prec ) = 0.11284E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2217
1.1001 1.3433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26436.42020251
-Hartree energ DENC = -35438.73829125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3.73885379
PAW double counting = 19947.56650950 -19266.22591409
entropy T*S EENTRO = 0.00290025
eigenvalues EBANDS = -1769.42074731
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.28455108 eV
energy without entropy = -336.28745133 energy(sigma->0) = -336.28551783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.6244935E+00 (-0.3773123E+00)
number of electron 255.9999971 magnetization
augmentation part -7.4942760 magnetization
Broyden mixing:
rms(total) = 0.56859E+00 rms(broyden)= 0.56856E+00
rms(prec ) = 0.62863E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2203
1.8537 0.9036 0.9036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26436.42020251
-Hartree energ DENC = -35489.21235923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5.07234345
PAW double counting = 22836.21314490 -22154.98910769
entropy T*S EENTRO = -0.02966334
eigenvalues EBANDS = -1719.50655374
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.66005762 eV
energy without entropy = -335.63039427 energy(sigma->0) = -335.65016984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.2505664E+00 (-0.2489442E+00)
number of electron 255.9999970 magnetization
augmentation part -7.3834821 magnetization
Broyden mixing:
rms(total) = 0.32014E+00 rms(broyden)= 0.32011E+00
rms(prec ) = 0.35396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2793
2.4840 1.0428 1.0428 0.5476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26436.42020251
-Hartree energ DENC = -35482.53776323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6.68600390
PAW double counting = 24190.31534916 -23509.31462372
entropy T*S EENTRO = -0.01212174
eigenvalues EBANDS = -1727.33847363
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.40949121 eV
energy without entropy = -335.39736947 energy(sigma->0) = -335.40545063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.1412093E+00 (-0.3978731E-01)
number of electron 255.9999970 magnetization
augmentation part -7.3647010 magnetization
Broyden mixing:
rms(total) = 0.11841E+00 rms(broyden)= 0.11840E+00
rms(prec ) = 0.13180E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2640
2.5306 1.1825 1.1825 0.8852 0.5391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26436.42020251
-Hartree energ DENC = -35520.97880622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.64506754
PAW double counting = 25575.87323076 -24895.15913457
entropy T*S EENTRO = -0.04444082
eigenvalues EBANDS = -1690.39633665
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.26828192 eV
energy without entropy = -335.22384110 energy(sigma->0) = -335.25346832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.1802200E-01 (-0.3681968E-01)
number of electron 255.9999971 magnetization
augmentation part -7.4255560 magnetization
Broyden mixing:
rms(total) = 0.11952E+00 rms(broyden)= 0.11948E+00
rms(prec ) = 0.13398E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1428
2.5159 1.2290 1.0755 1.0755 0.5358 0.4252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26436.42020251
-Hartree energ DENC = -35533.95908234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.02576893
PAW double counting = 25590.44811805 -24909.75503454
entropy T*S EENTRO = -0.02837408
eigenvalues EBANDS = -1677.80983798
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.28630392 eV
energy without entropy = -335.25792983 energy(sigma->0) = -335.27684589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) : 0.1278914E-01 (-0.5597317E-02)
number of electron 255.9999971 magnetization
augmentation part -7.4420220 magnetization
Broyden mixing:
rms(total) = 0.90245E-01 rms(broyden)= 0.90240E-01
rms(prec ) = 0.93785E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1732
2.5403 1.8710 1.0150 0.8961 0.8961 0.5443 0.4498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26436.42020251
-Hartree energ DENC = -35534.01647670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.02595100
PAW double counting = 25433.83058043 -24753.08293246
entropy T*S EENTRO = -0.04109412
eigenvalues EBANDS = -1677.78168097
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.27351478 eV
energy without entropy = -335.23242066 energy(sigma->0) = -335.25981674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.7552204E-02 (-0.3582536E-02)
number of electron 255.9999971 magnetization
augmentation part -7.4260999 magnetization
Broyden mixing:
rms(total) = 0.41517E-01 rms(broyden)= 0.41501E-01
rms(prec ) = 0.43454E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1975
2.4419 2.4419 0.9507 0.9507 0.9902 0.8225 0.5449 0.4373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26436.42020251
-Hartree energ DENC = -35535.49151178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.92369771
PAW double counting = 25226.92271484 -24546.09678346
entropy T*S EENTRO = -0.04030943
eigenvalues EBANDS = -1676.27590850
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.26596257 eV
energy without entropy = -335.22565315 energy(sigma->0) = -335.25252610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.1132275E-02 (-0.1484015E-02)
number of electron 255.9999971 magnetization
augmentation part -7.4103882 magnetization
Broyden mixing:
rms(total) = 0.14003E-01 rms(broyden)= 0.13987E-01
rms(prec ) = 0.16686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2019
2.5577 2.5577 0.8962 0.8962 1.0028 0.9598 0.9598 0.5429 0.4436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26436.42020251
-Hartree energ DENC = -35538.32016933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.90393338
PAW double counting = 25055.61023137 -24374.75629802
entropy T*S EENTRO = -0.04060344
eigenvalues EBANDS = -1673.45632686
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.26709485 eV
energy without entropy = -335.22649141 energy(sigma->0) = -335.25356037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.4510670E-03 (-0.1714623E-03)
number of electron 255.9999971 magnetization
augmentation part -7.4070652 magnetization
Broyden mixing:
rms(total) = 0.97871E-02 rms(broyden)= 0.97838E-02
rms(prec ) = 0.12190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2255
2.5431 2.5431 1.5603 0.9261 0.9261 1.0293 1.0293 0.7066 0.5470 0.4439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26436.42020251
-Hartree energ DENC = -35540.74168451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.92118801
PAW double counting = 25013.11093164 -24332.24842866
entropy T*S EENTRO = -0.04051640
eigenvalues EBANDS = -1671.06117403
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.26754592 eV
energy without entropy = -335.22702952 energy(sigma->0) = -335.25404045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.5112133E-03 (-0.5584662E-04)
number of electron 255.9999971 magnetization
augmentation part -7.4058033 magnetization
Broyden mixing:
rms(total) = 0.66517E-02 rms(broyden)= 0.66510E-02
rms(prec ) = 0.87644E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2661
2.6179 2.6179 2.1310 0.9424 0.9424 1.0715 0.9484 0.9484 0.7172 0.5462
0.4439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26436.42020251
-Hartree energ DENC = -35543.37987535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.96026888
PAW double counting = 25014.20808247 -24333.35077406
entropy T*S EENTRO = -0.04075603
eigenvalues EBANDS = -1668.45714109
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.26805713 eV
energy without entropy = -335.22730110 energy(sigma->0) = -335.25447179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.6125918E-03 (-0.7199552E-04)
number of electron 255.9999971 magnetization
augmentation part -7.4082878 magnetization
Broyden mixing:
rms(total) = 0.34293E-02 rms(broyden)= 0.34271E-02
rms(prec ) = 0.51419E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2660
2.9031 2.6006 2.0607 1.3335 1.0010 1.0010 0.9095 0.9095 0.4438 0.5458
0.7969 0.6863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26436.42020251
-Hartree energ DENC = -35546.58417476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.01376122
PAW double counting = 25024.37919955 -24343.52869311
entropy T*S EENTRO = -0.04063252
eigenvalues EBANDS = -1665.30026814
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.26866972 eV
energy without entropy = -335.22803720 energy(sigma->0) = -335.25512555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.5318484E-03 (-0.5184697E-04)
number of electron 255.9999971 magnetization
augmentation part -7.4098416 magnetization
Broyden mixing:
rms(total) = 0.43218E-02 rms(broyden)= 0.43203E-02
rms(prec ) = 0.52197E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2183
2.9089 2.4467 2.2059 1.1985 1.0776 1.0776 0.9526 0.9526 0.7357 0.7357
0.4438 0.5448 0.5577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26436.42020251
-Hartree energ DENC = -35548.10017746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.02565158
PAW double counting = 25024.95688260 -24344.10470754
entropy T*S EENTRO = -0.04074478
eigenvalues EBANDS = -1663.79824402
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.26920157 eV
energy without entropy = -335.22845679 energy(sigma->0) = -335.25561998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.3076174E-03 (-0.1375695E-04)
number of electron 255.9999971 magnetization
augmentation part -7.4087418 magnetization
Broyden mixing:
rms(total) = 0.41255E-02 rms(broyden)= 0.41251E-02
rms(prec ) = 0.48736E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2181
3.1185 2.3049 1.9604 1.2634 1.2634 1.1401 0.9742 0.9742 0.7895 0.7895
0.4437 0.5456 0.7912 0.6955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26436.42020251
-Hartree energ DENC = -35548.74986321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.02923795
PAW double counting = 25025.20409141 -24344.35216525
entropy T*S EENTRO = -0.04069208
eigenvalues EBANDS = -1663.15225604
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.26950919 eV
energy without entropy = -335.22881710 energy(sigma->0) = -335.25594516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.4333488E-03 (-0.4543215E-05)
number of electron 255.9999971 magnetization
augmentation part -7.4085268 magnetization
Broyden mixing:
rms(total) = 0.20141E-02 rms(broyden)= 0.20141E-02
rms(prec ) = 0.28084E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3462
3.7286 2.4189 2.4189 2.3138 1.0925 1.0925 1.0019 1.0019 0.9123 0.9123
0.8134 0.8134 0.4437 0.5456 0.6838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26436.42020251
-Hartree energ DENC = -35549.83908978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.03838015
PAW double counting = 25024.81307776 -24343.96139593
entropy T*S EENTRO = -0.04068923
eigenvalues EBANDS = -1662.07236356
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.26994254 eV
energy without entropy = -335.22925331 energy(sigma->0) = -335.25637946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.7012873E-03 (-0.2308895E-04)
number of electron 255.9999971 magnetization
augmentation part -7.4076938 magnetization
Broyden mixing:
rms(total) = 0.29807E-02 rms(broyden)= 0.29796E-02
rms(prec ) = 0.31768E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3683
4.5314 2.4891 2.2692 2.2692 1.0962 1.0962 0.9639 0.9639 0.8627 0.8627
0.9866 0.9866 0.8587 0.4437 0.5456 0.6666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26436.42020251
-Hartree energ DENC = -35551.61980638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.04397221
PAW double counting = 25025.04544022 -24344.19285808
entropy T*S EENTRO = -0.04069624
eigenvalues EBANDS = -1660.29883359
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.27064382 eV
energy without entropy = -335.22994758 energy(sigma->0) = -335.25707841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.1669838E-03 (-0.5081272E-05)
number of electron 255.9999971 magnetization
augmentation part -7.4075646 magnetization
Broyden mixing:
rms(total) = 0.18928E-02 rms(broyden)= 0.18926E-02
rms(prec ) = 0.20442E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3916
5.1077 2.5739 2.2932 2.2932 1.0535 1.0535 0.9474 0.9474 1.0494 1.0494
1.0845 0.9794 0.4437 0.5456 0.7823 0.7823 0.6700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26436.42020251
-Hartree energ DENC = -35552.17296751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.04568674
PAW double counting = 25025.44827217 -24344.59589703
entropy T*S EENTRO = -0.04071032
eigenvalues EBANDS = -1659.74733290
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.27081081 eV
energy without entropy = -335.23010048 energy(sigma->0) = -335.25724070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.1174450E-03 (-0.4635148E-05)
number of electron 255.9999971 magnetization
augmentation part -7.4079241 magnetization
Broyden mixing:
rms(total) = 0.72951E-03 rms(broyden)= 0.72843E-03
rms(prec ) = 0.91691E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4044
5.4933 2.8636 2.4221 1.9495 1.2624 1.2624 0.9975 0.9975 0.9187 0.9187
1.0910 0.8824 0.8824 0.4437 0.5456 0.8491 0.8222 0.6774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26436.42020251
-Hartree energ DENC = -35552.42777126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.04576727
PAW double counting = 25026.98229504 -24346.12972313
entropy T*S EENTRO = -0.04069823
eigenvalues EBANDS = -1659.49293598
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.27092825 eV
energy without entropy = -335.23023003 energy(sigma->0) = -335.25736218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------