forum@abinit.org
Subject: The ABINIT Users Mailing List ( CLOSED )
List archive
- From: <dat36@cam.ac.uk>
- To: forum@abinit.org
- Subject: [abinit-forum] Non-SCF Eigenvalues Printed as ******
- Date: Tue, 22 Jul 2008 16:27:47 +0200
Dear All,
I have been trying to conduct a non-scf bandstructure calculation
from a pre-existing density file where spin-orbit effects are included.
But the eigenvalues just come out as *****. I can not understand why?
My output file is:
.Version 5.4.4 of ABINIT
.(sequential version, prepared for a x86_64_linux_intel computer)
.Copyright (C) 1998-2007 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see
~abinit/doc/developers/contributors.txt .
Please read ~abinit/doc/users/acknowledgments.html for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .
.Starting date : Tue 22 Jul 2008.
- input file -> t37.in
- output file -> t5xTest.outC
- root for input files -> t4xi
- root for output files -> t5xTest
Symmetries : the space group has not been recognized
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = -2 xclevel =
1
lmnmax = 12 lnmax = 12 mband = 100 mffmem =
1
P mgfft = 108 mkmem = 6 mpssoang= 7 mpw =
38397
mqgrid = 3001 natom = 12 nfft = 699840 nkpt =
6
nloalg = 4 nspden = 1 nspinor = 2 nsppol =
1
nsym = 1 n1xccc = 0 ntypat = 3 occopt =
7
================================================================================
P This job should need less than 830.847 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 351.537 Mbytes ; DEN or POT disk file : 5.341 Mbytes.
================================================================================
-outvars: echo values of preprocessed input variables --------
acell 1.8897000000E+00 1.8897000000E+00 1.8897000000E+00 Bohr
amu 1.73040000E+02 2.69815390E+01 1.08110000E+01
ecut 1.00000000E+02 Hartree
iscf -2
istwfk 1 0 0 0 0 0
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.19240000E-01 -8.07600000E-02 0.00000000E+00
2.38480000E-01 -1.61520000E-01 0.00000000E+00
3.57720000E-01 -2.42280000E-01 0.00000000E+00
4.76960000E-01 -3.23040000E-01 0.00000000E+00
5.96200000E-01 -4.03800000E-01 0.00000000E+00
kptopt -1
P mkmem 6
natom 12
nband 100
nbdbuf 4
ngfft 108 108 60
nkpt 6
nspinor 2
nstep 0
nsym 1
ntypat 3
occopt 7
rprim 3.6540000000E+00 -4.6575000000E+00 0.0000000000E+00
3.6540000000E+00 4.6575000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.4980000000E+00
so_psp 2 2 2
tolwfr 1.00000000E-16
tsmear 7.00000000E-03 Hartree
typat 1 1 2 2 3 3 3 3 3 3 3 3
xangst 3.6539494844E+00 -1.8573853218E+00 0.0000000000E+00
3.6539494844E+00 1.8573853218E+00 0.0000000000E+00
5.9807845160E+00 0.0000000000E+00 0.0000000000E+00
1.3271144527E+00 0.0000000000E+00 0.0000000000E+00
5.6767759189E+00 1.4987627797E+00 1.7489758205E+00
1.6311230498E+00 -1.4987627797E+00 1.7489758205E+00
3.6539494844E+00 3.8004674588E+00 1.7489758205E+00
5.6767759189E+00 -1.4987627797E+00 1.7489758205E+00
2.7481354072E+00 4.6574356112E-04 1.7489758205E+00
3.6539494844E+00 -3.8004674588E+00 1.7489758205E+00
1.6311230498E+00 1.4987627797E+00 1.7489758205E+00
4.5597635615E+00 -4.6574356112E-04 1.7489758205E+00
xcart 6.9049638000E+00 -3.5099495667E+00 0.0000000000E+00
6.9049638000E+00 3.5099495667E+00 0.0000000000E+00
1.1302044748E+01 0.0000000000E+00 0.0000000000E+00
2.5078828522E+00 0.0000000000E+00 0.0000000000E+00
1.0727551760E+01 2.8322511799E+00 3.3050853000E+00
3.0823758403E+00 -2.8322511799E+00 3.3050853000E+00
6.9049638000E+00 7.1818426440E+00 3.3050853000E+00
1.0727551760E+01 -2.8322511799E+00 3.3050853000E+00
5.1932232740E+00 8.8012777500E-04 3.3050853000E+00
6.9049638000E+00 -7.1818426440E+00 3.3050853000E+00
3.0823758403E+00 2.8322511799E+00 3.3050853000E+00
8.6167043260E+00 -8.8012777500E-04 3.3050853000E+00
xred 6.9940000000E-01 3.0060000000E-01 0.0000000000E+00
3.0060000000E-01 6.9940000000E-01 0.0000000000E+00
8.1840000000E-01 8.1840000000E-01 0.0000000000E+00
1.8160000000E-01 1.8160000000E-01 0.0000000000E+00
6.1590000000E-01 9.3770000000E-01 5.0000000000E-01
3.8410000000E-01 6.2300000000E-02 5.0000000000E-01
9.2000000000E-02 9.0800000000E-01 5.0000000000E-01
9.3770000000E-01 6.1590000000E-01 5.0000000000E-01
3.7600000000E-01 3.7610000000E-01 5.0000000000E-01
9.0800000000E-01 9.2000000000E-02 5.0000000000E-01
6.2300000000E-02 3.8410000000E-01 5.0000000000E-01
6.2400000000E-01 6.2390000000E-01 5.0000000000E-01
znucl 70.00000 13.00000 5.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1
==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 6.9049638 -8.8012777 0.0000000 G(1)= 0.0724117 -0.0568099
0.0000000
R(2)= 6.9049638 8.8012778 0.0000000 G(2)= 0.0724117 0.0568099
0.0000000
R(3)= 0.0000000 0.0000000 6.6101706 G(3)= 0.0000000 0.0000000
0.1512820
Unit cell volume ucvol= 8.0343324E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.03768719E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 108 108 60
ecut(hartree)= 100.000 => boxcut(ratio)= 2.01638
--- Pseudopotential description
------------------------------------------------
- pspini: atom type 1 psp file is 70yb.24.hghsc
- pspatm: opening atomic psp file 70yb.24.hghsc
Goedecker pseudopotential for Yb
70.00000 24.00000 70301 znucl, zion, pspdat
10 1 3 2 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.5000000
cc(1:2)= 17.3571442 -1.7739164
for angular momentum l = 0 r(l) = 0.4023092
h11, h12, h13 = 2.1207709 1.8601900 0.0000000
h22, h23 = -4.8029900 0.0000000
h33 = 0.0000000
for angular momentum l = 1 r(l) = 0.4143577
h11, h12, h13 = -0.9232122 0.7093124 0.0000000
h22, h23 = -1.6785396 0.0000000
h33 = 0.0000000
k11, k12, k13 = -0.3494696 -0.8765495 -0.5393799
k22, k23 = 2.0742948 1.2764057
k33 = -1.8142966
for angular momentum l = 2 r(l) = 0.4440247
h11, h12, h13 = -0.8899673 0.0000000 0.0000000
h22, h23 = 0.0000000 0.0000000
h33 = 0.0000000
k11, k12, k13 = 0.0700757 0.0000000 0.0000000
k22, k23 = 0.0000000 0.0000000
k33 = 0.0000000
for angular momentum l = 3 r(l) = 0.2382983
h11, h12, h13 = -29.9328537 0.0000000 0.0000000
h22, h23 = 0.0000000 0.0000000
h33 = 0.0000000
k11, k12, k13 = 0.0257185 0.0000000 0.0000000
k22, k23 = 0.0000000 0.0000000
k33 = 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm: epsatm= 61.39320884
--- l ekb(1:nproj) -->
0 -1.216710 0.597584
1 -0.182244 -0.043065 0.000000
2 -0.042943
3 -0.000020
spin-orbit 1 -0.193802 -0.054156 0.240210
spin-orbit 2 0.003381
spin-orbit 3 0.000000
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is 13al.3.hghsc
- pspatm: opening atomic psp file 13al.3.hghsc
Goedecker pseudopotential for Al
13.00000 3.00000 70301 znucl, zion, pspdat
10 1 1 0 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.4500000
cc(1:1)= -8.4913512
for angular momentum l = 0 r(l) = 0.4601043
h11, h12, h13 = 5.0883395 -1.0378433 0.0000000
h22, h23 = 2.6796998 0.0000000
h33 = 0.0000000
for angular momentum l = 1 r(l) = 0.5367444
h11, h12, h13 = 2.1934383 0.0000000 0.0000000
h22, h23 = 0.0000000 0.0000000
h33 = 0.0000000
k11, k12, k13 = 0.0061540 -0.0016679 0.0000000
k22, k23 = 0.0039469 0.0000000
k33 = 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm: epsatm= -8.36960951
--- l ekb(1:nproj) -->
0 0.792148 1.890015
1 0.000000 0.692784
pspatm: atomic psp has been read and splines computed
- pspini: atom type 3 psp file is 5b.3.hghsc
- pspatm: opening atomic psp file 5b.3.hghsc
Goedecker pseudopotential for B
5.00000 3.00000 70301 znucl, zion, pspdat
10 1 1 2 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.4339296
cc(1:2)= -5.5786417 0.8042514
for angular momentum l = 0 r(l) = 0.3738433
h11, h12, h13 = 6.2339282 0.0000000 0.0000000
h22, h23 = 0.0000000 0.0000000
h33 = 0.0000000
for angular momentum l = 1 r(l) = 0.3603932
h11, h12, h13 = 0.0000000 0.0000000 0.0000000
h22, h23 = 0.0000000 0.0000000
h33 = 0.0000000
k11, k12, k13 = 0.0008779 0.0000000 0.0000000
k22, k23 = 0.0000000 0.0000000
k33 = 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm: epsatm= -0.52474372
--- l ekb(1:nproj) -->
0 1.154610
1 0.000000
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
P newkpt: treating 100 bands with npw= 38397 for ikpt= 1
P newkpt: treating 100 bands with npw= 38358 for ikpt= 2
P newkpt: treating 100 bands with npw= 38349 for ikpt= 3
P newkpt: treating 100 bands with npw= 38331 for ikpt= 4
P newkpt: treating 100 bands with npw= 38393 for ikpt= 5
P newkpt: treating 100 bands with npw= 38379 for ikpt= 6
================================================================================
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 2.0024E+01; max= 2.0788E+01
0.0000 0.0000 0.0000 1 2.07152E+01 kpt; spin; max resid(k); each
band:
1.97E+01 1.95E+01 1.97E+01 1.95E+01 1.96E+01 1.99E+01 1.97E+01 1.99E+01
2.00E+01 1.95E+01 1.95E+01 1.95E+01 1.97E+01 1.98E+01 2.00E+01 2.01E+01
1.97E+01 1.98E+01 1.99E+01 1.98E+01 1.96E+01 1.95E+01 1.98E+01 2.01E+01
1.97E+01 1.96E+01 1.98E+01 1.98E+01 1.99E+01 2.01E+01 2.00E+01 2.03E+01
1.99E+01 1.97E+01 2.02E+01 2.00E+01 1.97E+01 1.98E+01 2.01E+01 2.01E+01
1.98E+01 2.01E+01 2.04E+01 2.01E+01 1.99E+01 2.03E+01 2.01E+01 2.00E+01
1.99E+01 2.01E+01 2.00E+01 2.01E+01 1.97E+01 2.03E+01 2.00E+01 2.07E+01
2.01E+01 1.99E+01 2.00E+01 2.01E+01 2.01E+01 2.03E+01 2.00E+01 1.99E+01
1.98E+01 2.03E+01 2.01E+01 2.02E+01 1.99E+01 1.99E+01 2.00E+01 2.05E+01
2.01E+01 2.01E+01 2.00E+01 2.01E+01 2.05E+01 2.01E+01 2.03E+01 2.04E+01
2.00E+01 2.02E+01 2.00E+01 2.05E+01 2.01E+01 1.98E+01 2.00E+01 2.02E+01
2.05E+01 2.04E+01 2.02E+01 2.04E+01 2.06E+01 2.00E+01 2.01E+01 2.04E+01
2.05E+01 2.05E+01 2.03E+01 2.03E+01
0.1192 -0.0808 0.0000 1 2.06634E+01 kpt; spin; max resid(k); each
band:
1.94E+01 1.99E+01 1.95E+01 2.00E+01 1.91E+01 1.95E+01 1.98E+01 1.99E+01
1.99E+01 1.97E+01 1.99E+01 1.96E+01 1.96E+01 2.01E+01 2.02E+01 1.98E+01
2.00E+01 1.99E+01 2.00E+01 1.95E+01 2.00E+01 2.01E+01 1.99E+01 2.05E+01
1.96E+01 1.97E+01 1.97E+01 1.97E+01 1.97E+01 2.01E+01 1.98E+01 1.99E+01
1.98E+01 2.00E+01 2.02E+01 2.01E+01 2.00E+01 2.01E+01 2.00E+01 1.99E+01
1.99E+01 1.99E+01 2.02E+01 1.99E+01 1.99E+01 2.02E+01 2.00E+01 1.97E+01
1.99E+01 1.97E+01 1.99E+01 2.01E+01 1.99E+01 2.00E+01 2.01E+01 2.01E+01
1.99E+01 1.98E+01 2.03E+01 2.00E+01 2.02E+01 2.02E+01 1.98E+01 2.00E+01
2.03E+01 1.97E+01 2.01E+01 2.01E+01 1.98E+01 2.00E+01 2.00E+01 2.02E+01
2.04E+01 2.00E+01 2.02E+01 2.05E+01 2.00E+01 2.02E+01 2.02E+01 2.01E+01
2.03E+01 2.07E+01 2.02E+01 2.00E+01 2.01E+01 2.03E+01 2.03E+01 2.02E+01
2.03E+01 2.02E+01 2.01E+01 2.02E+01 2.01E+01 2.02E+01 2.02E+01 2.01E+01
2.02E+01 2.00E+01 2.03E+01 2.02E+01
0.2385 -0.1615 0.0000 1 2.07319E+01 kpt; spin; max resid(k); each
band:
1.95E+01 1.96E+01 1.95E+01 1.97E+01 2.01E+01 1.95E+01 1.97E+01 1.95E+01
2.00E+01 1.98E+01 1.96E+01 1.96E+01 1.98E+01 2.03E+01 1.98E+01 2.00E+01
2.01E+01 1.96E+01 1.99E+01 1.99E+01 1.96E+01 1.96E+01 1.99E+01 1.98E+01
1.96E+01 1.98E+01 2.00E+01 1.97E+01 1.98E+01 1.99E+01 2.00E+01 2.02E+01
1.99E+01 1.98E+01 2.00E+01 1.98E+01 1.95E+01 2.00E+01 2.00E+01 1.98E+01
1.99E+01 1.99E+01 1.97E+01 1.99E+01 2.04E+01 2.01E+01 2.00E+01 2.00E+01
2.01E+01 2.00E+01 2.01E+01 1.99E+01 2.02E+01 1.99E+01 1.99E+01 2.03E+01
2.01E+01 2.00E+01 1.98E+01 2.05E+01 1.99E+01 2.00E+01 2.01E+01 2.01E+01
2.01E+01 2.01E+01 2.03E+01 2.02E+01 2.02E+01 1.99E+01 2.01E+01 2.01E+01
1.98E+01 2.01E+01 2.07E+01 2.04E+01 2.03E+01 2.03E+01 2.05E+01 2.02E+01
2.00E+01 1.99E+01 2.01E+01 2.02E+01 2.03E+01 2.05E+01 2.00E+01 2.02E+01
2.04E+01 2.03E+01 2.03E+01 2.04E+01 2.02E+01 2.02E+01 2.00E+01 2.05E+01
2.04E+01 2.02E+01 2.03E+01 2.06E+01
0.3577 -0.2423 0.0000 1 2.06031E+01 kpt; spin; max resid(k); each
band:
1.96E+01 1.98E+01 1.99E+01 1.95E+01 1.95E+01 2.02E+01 2.00E+01 1.97E+01
2.00E+01 1.97E+01 1.95E+01 1.93E+01 1.98E+01 2.00E+01 1.97E+01 1.99E+01
1.97E+01 1.99E+01 2.00E+01 1.96E+01 1.99E+01 1.96E+01 1.97E+01 1.99E+01
1.98E+01 2.00E+01 1.98E+01 1.98E+01 1.99E+01 2.00E+01 1.97E+01 1.99E+01
2.02E+01 2.00E+01 1.98E+01 2.03E+01 1.96E+01 2.01E+01 2.01E+01 1.98E+01
1.99E+01 2.01E+01 2.01E+01 2.01E+01 1.98E+01 2.06E+01 2.00E+01 2.01E+01
2.00E+01 1.99E+01 1.99E+01 2.03E+01 2.01E+01 2.02E+01 2.00E+01 2.04E+01
2.00E+01 2.01E+01 2.00E+01 2.03E+01 2.06E+01 2.00E+01 1.98E+01 2.01E+01
2.02E+01 2.03E+01 1.99E+01 2.00E+01 2.04E+01 2.03E+01 2.01E+01 2.05E+01
2.00E+01 2.02E+01 2.04E+01 2.04E+01 2.04E+01 2.01E+01 2.03E+01 2.04E+01
2.01E+01 2.03E+01 2.06E+01 2.00E+01 2.00E+01 2.02E+01 2.00E+01 2.01E+01
2.03E+01 2.02E+01 2.02E+01 2.01E+01 2.05E+01 1.99E+01 2.05E+01 2.06E+01
2.02E+01 2.04E+01 2.04E+01 2.02E+01
0.4770 -0.3230 0.0000 1 2.07440E+01 kpt; spin; max resid(k); each
band:
1.95E+01 1.98E+01 1.94E+01 1.97E+01 2.01E+01 1.97E+01 1.99E+01 1.95E+01
1.98E+01 1.96E+01 1.96E+01 2.01E+01 1.97E+01 2.01E+01 1.98E+01 1.98E+01
1.97E+01 1.97E+01 2.01E+01 1.96E+01 1.97E+01 1.96E+01 1.99E+01 2.01E+01
1.99E+01 2.01E+01 1.96E+01 2.01E+01 1.97E+01 1.98E+01 1.99E+01 1.98E+01
2.00E+01 2.01E+01 1.99E+01 1.99E+01 1.99E+01 2.01E+01 1.98E+01 1.96E+01
1.94E+01 1.98E+01 2.01E+01 2.00E+01 1.99E+01 2.04E+01 2.02E+01 2.00E+01
1.98E+01 2.01E+01 1.99E+01 1.99E+01 1.97E+01 1.97E+01 2.01E+01 1.98E+01
2.04E+01 2.00E+01 2.01E+01 2.00E+01 2.00E+01 2.00E+01 2.02E+01 2.04E+01
2.05E+01 2.02E+01 1.99E+01 2.03E+01 2.01E+01 2.03E+01 2.03E+01 2.04E+01
2.00E+01 2.00E+01 2.01E+01 2.04E+01 2.05E+01 2.02E+01 2.05E+01 2.03E+01
1.99E+01 2.05E+01 2.01E+01 2.02E+01 1.98E+01 2.03E+01 2.07E+01 2.01E+01
2.03E+01 2.05E+01 2.03E+01 2.04E+01 2.04E+01 2.06E+01 2.02E+01 2.02E+01
2.02E+01 2.02E+01 2.05E+01 2.02E+01
0.5962 -0.4038 0.0000 1 2.09525E+01 kpt; spin; max resid(k); each
band:
1.95E+01 1.96E+01 1.97E+01 1.98E+01 2.01E+01 1.98E+01 1.99E+01 1.98E+01
1.98E+01 1.99E+01 1.98E+01 1.95E+01 1.97E+01 1.99E+01 2.00E+01 1.98E+01
2.03E+01 2.00E+01 2.00E+01 1.96E+01 1.98E+01 1.98E+01 1.98E+01 2.01E+01
1.96E+01 2.00E+01 1.99E+01 1.96E+01 1.97E+01 1.96E+01 2.02E+01 2.03E+01
1.96E+01 2.01E+01 1.99E+01 1.96E+01 2.01E+01 2.01E+01 1.99E+01 1.99E+01
1.99E+01 1.97E+01 1.97E+01 1.99E+01 2.01E+01 2.00E+01 2.01E+01 2.01E+01
2.03E+01 2.00E+01 2.03E+01 2.01E+01 2.02E+01 2.05E+01 2.04E+01 1.96E+01
2.03E+01 1.99E+01 2.04E+01 1.99E+01 2.02E+01 2.03E+01 2.02E+01 2.05E+01
2.06E+01 1.97E+01 1.99E+01 2.05E+01 1.98E+01 2.05E+01 2.08E+01 1.98E+01
2.04E+01 2.03E+01 1.95E+01 2.03E+01 2.02E+01 2.05E+01 2.02E+01 2.05E+01
2.10E+01 1.99E+01 1.97E+01 2.03E+01 2.00E+01 2.06E+01 2.06E+01 2.06E+01
1.98E+01 1.98E+01 2.00E+01 2.00E+01 2.06E+01 2.08E+01 2.03E+01 2.03E+01
1.99E+01 2.02E+01 2.01E+01 2.03E+01
reduced coordinates (array xred) for 12 atoms
0.699400000000 0.300600000000 0.000000000000
0.300600000000 0.699400000000 0.000000000000
0.818400000000 0.818400000000 0.000000000000
0.181600000000 0.181600000000 0.000000000000
0.615900000000 0.937700000000 0.500000000000
0.384100000000 0.062300000000 0.500000000000
0.092000000000 0.908000000000 0.500000000000
0.937700000000 0.615900000000 0.500000000000
0.376000000000 0.376100000000 0.500000000000
0.908000000000 0.092000000000 0.500000000000
0.062300000000 0.384100000000 0.500000000000
0.624000000000 0.623900000000 0.500000000000
cartesian coordinates (angstrom) at end:
1 3.65394948435897 -1.85738532175497 0.00000000000000
2 3.65394948435897 1.85738532175497 0.00000000000000
3 5.98078451599876 0.00000000000000 0.00000000000000
4 1.32711445271918 0.00000000000000 0.00000000000000
5 5.67677591890009 1.49876277969095 1.74897582051008
6 1.63112304981784 -1.49876277969095 1.74897582051008
7 3.65394948435897 3.80046745875642 1.74897582051008
8 5.67677591890009 -1.49876277969095 1.74897582051008
9 2.74813540718638 0.00046574356112 1.74897582051008
10 3.65394948435897 -3.80046745875642 1.74897582051008
11 1.63112304981784 1.49876277969095 1.74897582051008
12 4.55976356153156 -0.00046574356112 1.74897582051008
length scales= 1.889700000000 1.889700000000 1.889700000000 bohr
= 0.999986175249 0.999986175249 0.999986175249 angstroms
prteigrs : about to open file t5xTest_EIG
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband=100, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced
coord)
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
****************************************
kpt# 2, nband=100, wtk= 1.00000, kpt= 0.1192 -0.0808 0.0000 (reduced
coord)
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
****************************************
kpt# 3, nband=100, wtk= 1.00000, kpt= 0.2385 -0.1615 0.0000 (reduced
coord)
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
****************************************
kpt# 4, nband=100, wtk= 1.00000, kpt= 0.3577 -0.2423 0.0000 (reduced
coord)
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
****************************************
kpt# 5, nband=100, wtk= 1.00000, kpt= 0.4770 -0.3230 0.0000 (reduced
coord)
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
****************************************
kpt# 6, nband=100, wtk= 1.00000, kpt= 0.5962 -0.4038 0.0000 (reduced
coord)
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
****************************************
,Min el dens= 3.2585E-01 el/bohr^3 at reduced coord. 0.9907 0.9167 0.1000
, next min= 3.2603E-01 el/bohr^3 at reduced coord. 0.9907 0.9074 0.1167
,Max el dens= 2.1219E+01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
, next max= 1.9742E+01 el/bohr^3 at reduced coord. 0.0093 0.0000 0.0000
== END DATASET(S)
==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.8897000000E+00 1.8897000000E+00 1.8897000000E+00 Bohr
amu 1.73040000E+02 2.69815390E+01 1.08110000E+01
ecut 1.00000000E+02 Hartree
iscf -2
istwfk 1 0 0 0 0 0
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.19240000E-01 -8.07600000E-02 0.00000000E+00
2.38480000E-01 -1.61520000E-01 0.00000000E+00
3.57720000E-01 -2.42280000E-01 0.00000000E+00
4.76960000E-01 -3.23040000E-01 0.00000000E+00
5.96200000E-01 -4.03800000E-01 0.00000000E+00
kptopt -1
P mkmem 6
natom 12
nband 100
nbdbuf 4
ngfft 108 108 60
nkpt 6
nspinor 2
nstep 0
nsym 1
ntypat 3
occopt 7
rprim 3.6540000000E+00 -4.6575000000E+00 0.0000000000E+00
3.6540000000E+00 4.6575000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.4980000000E+00
so_psp 2 2 2
tolwfr 1.00000000E-16
tsmear 7.00000000E-03 Hartree
typat 1 1 2 2 3 3 3 3 3 3 3 3
xangst 3.6539494844E+00 -1.8573853218E+00 0.0000000000E+00
3.6539494844E+00 1.8573853218E+00 0.0000000000E+00
5.9807845160E+00 0.0000000000E+00 0.0000000000E+00
1.3271144527E+00 0.0000000000E+00 0.0000000000E+00
5.6767759189E+00 1.4987627797E+00 1.7489758205E+00
1.6311230498E+00 -1.4987627797E+00 1.7489758205E+00
3.6539494844E+00 3.8004674588E+00 1.7489758205E+00
5.6767759189E+00 -1.4987627797E+00 1.7489758205E+00
2.7481354072E+00 4.6574356112E-04 1.7489758205E+00
3.6539494844E+00 -3.8004674588E+00 1.7489758205E+00
1.6311230498E+00 1.4987627797E+00 1.7489758205E+00
4.5597635615E+00 -4.6574356112E-04 1.7489758205E+00
xcart 6.9049638000E+00 -3.5099495667E+00 0.0000000000E+00
6.9049638000E+00 3.5099495667E+00 0.0000000000E+00
1.1302044748E+01 0.0000000000E+00 0.0000000000E+00
2.5078828522E+00 0.0000000000E+00 0.0000000000E+00
1.0727551760E+01 2.8322511799E+00 3.3050853000E+00
3.0823758403E+00 -2.8322511799E+00 3.3050853000E+00
6.9049638000E+00 7.1818426440E+00 3.3050853000E+00
1.0727551760E+01 -2.8322511799E+00 3.3050853000E+00
5.1932232740E+00 8.8012777500E-04 3.3050853000E+00
6.9049638000E+00 -7.1818426440E+00 3.3050853000E+00
3.0823758403E+00 2.8322511799E+00 3.3050853000E+00
8.6167043260E+00 -8.8012777500E-04 3.3050853000E+00
xred 6.9940000000E-01 3.0060000000E-01 0.0000000000E+00
3.0060000000E-01 6.9940000000E-01 0.0000000000E+00
8.1840000000E-01 8.1840000000E-01 0.0000000000E+00
1.8160000000E-01 1.8160000000E-01 0.0000000000E+00
6.1590000000E-01 9.3770000000E-01 5.0000000000E-01
3.8410000000E-01 6.2300000000E-02 5.0000000000E-01
9.2000000000E-02 9.0800000000E-01 5.0000000000E-01
9.3770000000E-01 6.1590000000E-01 5.0000000000E-01
3.7600000000E-01 3.7610000000E-01 5.0000000000E-01
9.0800000000E-01 9.2000000000E-02 5.0000000000E-01
6.2300000000E-02 3.8410000000E-01 5.0000000000E-01
6.2400000000E-01 6.2390000000E-01 5.0000000000E-01
znucl 70.00000 13.00000 5.00000
================================================================================
- Total cpu time (s,m,h): 151.3 2.52 0.042
- Total wall clock time (s,m,h): 151.3 2.52 0.042
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
- routine cpu % wall % number of calls
- (-1=no count)
- nonlop(apply) 57.265 37.8 57.262 37.8 1200
- fourwf(pot) 41.098 27.2 41.082 27.1 1200
- inwffil 28.468 18.8 28.469 18.8 1
- fourwf(den) 19.179 12.7 19.179 12.7 936
- getghc-other 1.222 0.8 1.236 0.8 -1
- mkrho/= 0.806 0.5 0.806 0.5 2
- 60 others 0.858 0.6 0.858 0.6
- subtotal 148.897 98.4 148.892 98.4
================================================================================
Calculation completed.
.Delivered 3 WARNINGs and 5 COMMENTs to log file.
+Overall time at end (sec) : cpu= 151.3 wall= 151.3
My input file is:
# Computation of the band structure.
ndtset 0
so_psp 2 2 2
# the band structure
iscf -2
kptopt -1
nband 100
ndivk 5
prteig 1
kptbounds
0.0 0.0 0.0
0.5962 -0.4038 0.0
tolwfr 1.0d-16
rprim 3.6540000000 -4.6575000000 0.0000000000
3.6540000000 4.6575000000 0.0000000000
0.0000000000 0.0000000000 3.4980000000
#Definition of the atom types
ntypat 3 # There is only one type of atom
znucl 70 13 5 # The keyword "znucl" refers to the atomic number of
the
# possible type(s) of atom. The pseudopotential(s)
# mentioned in the "files" file must correspond
# to the type(s) of atom. Here, the only type is Silicon.
nspinor 2
#Definition of the atoms
natom 12 # There are two atoms
typat 1 1 2 2 3 3 3 3 3 3 3 3 # They both are of type 1, that is,
Silicon.
xred # This keyword indicate that the location of the atoms
# will follow, one triplet of number for each atom
0.6994 0.3006 0.0000 # Triplet giving the REDUCED coordinate of atom
1.
0.3006 0.6994 0.0000 # Triplet giving the REDUCED coordinate of atom
2.
0.8184 0.8184 0.0000
0.1816 0.1816 0.0000
0.6159 0.9377 0.5000
0.3841 0.0623 0.5000
0.0920 0.9080 0.5000
0.9377 0.6159 0.5000
0.3760 0.3761 0.5000
0.9080 0.0920 0.5000
0.0623 0.3841 0.5000
0.6240 0.6239 0.5000
#Definition of the planewave basis set
ecut 100.0 # Maximal kinetic energy cut-off, in Hartree
nstep 0 # Maximal number of SCF cycles
occopt 7
tsmear 0.007
#spgroup 65
chkprim 0
nsym 1
Any help as to why this is happening?
Thank you,
David.
- [abinit-forum] Non-SCF Eigenvalues Printed as ******, dat36, 07/22/2008
Archive powered by MHonArc 2.6.16.