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Chronological Thread 
  • From: Orlin Blajiev <blajiev@vub.ac.be>
  • To: forum@abinit.org
  • Subject: ispden
  • Date: Mon, 07 Jun 2004 11:05:22 +0200
  • Organization: Vrije Universiteit Brussel
Dear Masayoshi,

Thank you for your letter.

Here goes the typescript file. I just tried the 4.1.5 version and this problem likely does not appear there.

Version 4.3.3 of CUT3D (sequential version, prepared for a P6/Linux computer)
Copyright (C) 1998-2003 ABINIT group . CUT3D 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/Infos/copyright 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/Infos/contributors.
Please read ~ABINIT/Infos/acknowledgments.htm for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .

Starting date : Mon 7 Jun 2004.

What is the name of the 3D function (density, potential or wavef) file ?
cu2oslabo_VHXC
=> Your 3D function file is : cu2oslabo_VHXC

Does this file contain formatted 3D ASCII data (=0) or unformatted binary header + 3D data (=1) ?
1
1 => Your file contains unformatted binary header + 3D data
The information it contains should be sufficient.
cut3d : read file cu2oslabo_VHXC from unit number 19.

===============================================================================
ECHO of the ABINIT file header
First record :
codvsn,headform,fform = 4.3.3 42 102

Second record :
bantot,intxc,ixc,natom = 800 0 1 29
ngfft(1:3),nkpt = 40 40 240 1
nspden,nspinor = 1 1
nsppol,nsym,npsp,ntypat,occopt,pertcase= 1 2 2 2 3 0
ecut,ecutsm = 2.8000000000E+01 0.0000000000E+00
ecut_eff = 2.8000000000E+01
qptn(1:3) = 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
rprimd(1:3,1) = 8.0737051000E+00 0.0000000000E+00 0.0000000000E+00
rprimd(1:3,2) = 1.0285396116E-17 8.0737051000E+00 0.0000000000E+00
rprimd(1:3,3) = 6.1712377206E-17 6.1712377206E-17 4.8442231000E+01
stmbias,tphysel,tsmear = 0.0000000000E+00 0.0000000000E+00 4.0000000000E-02

Third record :
istwfk= 2
nband = 800
npwarr=11256
so_typat= 1 1
symafm=
1 1
symrel=
1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1
type = 2 2 1 2 1 2 1 2 2 2 2 2
2 2 2 2 2 2 2 2 2 2 2 2
1 2 1 2 2
kptns = (max 50 k-points will be written)
0.000000E+00 0.000000E+00 0.000000E+00
occ =
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 1.99 1.99 1.99 1.99 1.99 1.99 1.99 1.99
1.99 1.99 1.99 1.99 1.99 1.98 1.98 1.98 1.98 1.98
1.98 1.98 1.98 1.97 1.97 1.97 1.97 1.97 1.97 1.97
1.97 1.97 1.97 1.97 1.97 1.96 1.96 1.96 1.96 1.96
1.96 1.96 1.96 1.96 1.96 1.95 1.95 1.95 1.95 1.95
1.95 1.95 1.95 1.95 1.95 1.95 1.94 1.94 1.94 1.94
1.94 1.94 1.94 1.94 1.94 1.94 1.94 1.93 1.93 1.93
1.93 1.93 1.93 1.93 1.93 1.93 1.93 1.93 1.93 1.92
1.92 1.92 1.92 1.92 1.92 1.92 1.92 1.91 1.91 1.91
1.91 1.91 1.91 1.91 1.91 1.91 1.91 1.91 1.90 1.90
1.90 1.90 1.90 1.89 1.89 1.88 1.87 1.87 1.87 1.87
1.85 1.85 1.82 1.80 1.80 1.78 1.74 1.72 1.71 1.71
1.68 1.68 1.65 1.63 1.54 1.44 1.42 1.33 1.30 0.96
0.83 0.75 0.62 0.56 0.54 0.48 0.45 0.40 0.38 0.31
0.27 0.24 0.19 0.19 0.19 0.17 0.16 0.14 0.12 0.11
0.09 0.07 0.07 0.06 0.06 0.05 0.04 0.03 0.02 0.02
0.02 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
tnons =
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
znucl= 8.00 29.00

Pseudopotential info :
title= Troullier-Martins psp for element O Thu Oct 27 17:29:57 EDT 1994
znuclpsp= 8.00, zionpsp= 6.00, pspso= 1, pspdat=940714, pspcod= 1, pspxc= 1
title= Troullier-Martins psp for element Cu Thu Oct 27 17:36:05 EDT 1994
znuclpsp= 29.00, zionpsp= 11.00, pspso= 1, pspdat=940714, pspcod= 1, pspxc= 1

Last record :
residm,etot,fermie= 3.634670E-07 -1.369446360215E+03 -1.266936E-01
xred =
6.367540E-19 6.367540E-19 -8.330523E-02
2.499169E-01 2.499169E-01 2.082633E-01
-6.367540E-19 -6.367540E-19 8.330523E-02
2.499169E-01 2.499169E-01 3.748741E-01
-1.910265E-18 -1.910265E-18 2.499161E-01
2.499169E-01 2.499169E-01 5.414850E-01
-3.183776E-18 -3.183776E-18 4.165269E-01
-4.457287E-18 -4.457287E-18 5.831378E-01
-5.730795E-18 -5.730795E-18 7.497483E-01
-3.183770E-19 4.998314E-01 0.000000E+00
-1.591888E-18 4.998314E-01 1.666109E-01
-2.865399E-18 4.998314E-01 3.332217E-01
-4.138907E-18 4.998314E-01 4.998322E-01
-5.412418E-18 4.998314E-01 6.664430E-01
-6.685929E-18 4.998314E-01 8.330539E-01
4.998314E-01 -3.183770E-19 0.000000E+00
4.998314E-01 -1.591888E-18 1.666109E-01
4.998314E-01 -2.865399E-18 3.332217E-01
4.998314E-01 -4.138907E-18 4.998322E-01
4.998314E-01 -5.412418E-18 6.664430E-01
4.998314E-01 -6.685929E-18 8.330539E-01
4.998314E-01 4.998314E-01 -8.330523E-02
4.998314E-01 4.998314E-01 8.330523E-02
7.497483E-01 7.497483E-01 2.915689E-01
4.998314E-01 4.998314E-01 2.499161E-01
7.497483E-01 7.497483E-01 4.581797E-01
4.998314E-01 4.998314E-01 4.165269E-01
4.998314E-01 4.998314E-01 5.831378E-01
4.998314E-01 4.998314E-01 7.497483E-01
End the ECHO of the ABINIT file header ===============================================================================

===========================================================

ECHO important input variables ...

Dimensional primitive vectors (ABINIT equivalent : rprimd):
8.073705E+00 0.000000E+00 0.000000E+00
1.028540E-17 8.073705E+00 0.000000E+00
6.171238E-17 6.171238E-17 4.844223E+01
Grid density (ABINIT equivalent : ngfft): 40 40 240
Number of atoms : 29
Number of atomic types: 2

# Atomic positions (cartesian coordinates - Bohr)
1 6.206610E-35 -7.218476E-34 -4.035491E+00
2 2.017755E+00 2.017755E+00 1.008874E+01
3 7.154529E-34 -5.567141E-35 4.035491E+00
4 2.017755E+00 2.017755E+00 1.815974E+01
5 1.776971E-33 -1.313544E-33 1.210649E+01
6 2.017755E+00 2.017755E+00 2.623074E+01
7 -2.723385E-34 -2.392366E-34 2.017749E+01
8 1.104400E-33 1.149539E-33 2.824850E+01
9 1.901856E-33 -4.255101E-33 3.631948E+01
10 2.570482E-18 4.035491E+00 0.000000E+00
11 2.570482E-18 4.035491E+00 8.071001E+00
12 2.570482E-18 4.035491E+00 1.614200E+01
13 2.570482E-18 4.035491E+00 2.421299E+01
14 2.570482E-18 4.035491E+00 3.228399E+01
15 2.570482E-18 4.035491E+00 4.035499E+01
16 4.035491E+00 -2.570482E-18 0.000000E+00
17 4.035491E+00 -2.570482E-18 8.071001E+00
18 4.035491E+00 -2.570482E-18 1.614200E+01
19 4.035491E+00 -2.570482E-18 2.421299E+01
20 4.035491E+00 -2.570482E-18 3.228399E+01
21 4.035491E+00 -2.570482E-18 4.035499E+01
22 4.035491E+00 4.035491E+00 -4.035491E+00
23 4.035491E+00 4.035491E+00 4.035491E+00
24 6.053246E+00 6.053246E+00 1.412425E+01
25 4.035491E+00 4.035491E+00 1.210649E+01
26 6.053246E+00 6.053246E+00 2.219525E+01
27 4.035491E+00 4.035491E+00 2.017749E+01
28 4.035491E+00 4.035491E+00 2.824850E+01
29 4.035491E+00 4.035491E+00 3.631948E+01

This file is a Density or Potential file Error: bad ispden value
FORTRAN STOP
blajiev@metapc36:~/tools/abinit/unitcell$ exit
Script done on Mon Jun 7 11:00:41 2004

--
Orlin Blajiev
Department of Metallurgy, Electrochemistry and Materials Science
Faculty of Applied Science Vrije Universiteit Brussel
Pleinlaan 2, B-1050 Brussels
Belgium
http://wwwtw.vub.ac.be/meta/

tel.: 32-(0)2-6293538
fax : 32-(0)2-6293200

  • ispden, blajiev, 06/07/2004
    • <Possible follow-up(s)>
    • ispden, Orlin Blajiev, 06/07/2004

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