[CPMD-list] Segmentation Fault
Chris Abraham
future130780 at gmail.com
Tue Apr 1 15:36:52 CEST 2008
Dear All,
I am testing different functionals/pseudo-potentials to see which one
exactly fits my kind of systems. In this process I am facing a "SEGMENTATION
FAULT" error when I use PBE functional with UPF pseudo potential functions
like "Na.pbe-sp-van_ak.UPF" etc and the job stops. The same input runs fine
for the BLYP with functionals like Na_SG_BLYP. Below is the Input and the
parts of output files which give errors. Could somebody help me with fixing
the problem.
---------------------------------------------------------------------------------------------------------------------------
Input:
&INFO
xxxxx
&END
&CPMD
OPTIMIZE WAVEFUNCTION
&END
&DFT
FUNCTIONAL PBE
&END
&SYSTEM
SYMMETRY
14
ANGSTROM
CELL ABSOLUTE DEGREE
4.364 4.364 5.862 90 90 90
CUTOFF
50
POINT GROUP
AUTO
KPOINTS MONKHORST-PACK
3 3 3
TESR
8
&END
&ATOMS
*H.pbe-van_bm.UPF UPF
LMAX=S
1
0.011 0.7694 0.3803
*Na.pbe-sp-van_ak.UPF UPF
LMAX=P
1
0.000 0.000 0.000
*B.pbe-n-van.UPF UPF
LMAX=P
1
0.000 0.000 0.5000
&END
-----------------------------------------------------------------------------------------------------------------------------------------------------------
output:
.
.
.
SINGLE POINT DENSITY OPTIMIZATION
PATH TO THE RESTART FILES: ./
GRAM-SCHMIDT ORTHOGONALIZATION
MAXIMUM NUMBER OF STEPS: 10000 STEPS
PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
NUMBER OF DISTINCT RESTART FILES: 1
TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
FICTITIOUS ELECTRON MASS: 400.0000
TIME STEP FOR ELECTRONS: 5.0000
TIME STEP FOR IONS: 5.0000
CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-05
WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
THRESHOLD FOR THE WF-HESSIAN IS .5000
MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10
STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10
FULL ELECTRONIC GRADIENT IS USED
SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
NUMBER OF SPLINE POINTS: 5000
EXCHANGE CORRELATION FUNCTIONALS
LDA EXCHANGE: NONE
LDA XC THROUGH PADE APPROXIMATION
S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996)
GRADIENT CORRECTED FUNCTIONAL
DENSITY THRESHOLD: 1.00000E-08
EXCHANGE ENERGY
[PBE: J.P. PERDEW ET AL. PRL 77, 3865 (1996)]
CORRELATION ENERGY
[PBE: J.P. PERDEW ET AL. PRL 77, 3865 (1996)]
*** DETSP| SIZE OF THE PROGRAM IS 7956 KBytes ***
AUTOMATIC DETERMINATION OF THE POINT GROUP:
THE CRYSTAL SYSTEM IS TETRAGONAL WITH 1 OPERATIONS:
1
THE SPACE GROUP OF THE CRYSTAL IS SYMMORPHIC
THE POINT GROUP OF THE CRYSTAL IS 1(c1) [INDEX= 1]
NUMBER OF PRIMITIVE CELL: 1
TRANSLATION VECTORS:
TVEC( 1): [ .000, .000, .000]
SYMMETRY UNIQUE (INEQUIVALENT) ATOMS: 3
REQUIRED PRECISION FOR SYMMETRY: 1.00E-06
NUMBER OF IRREDUCIBLE REPRESENTATIONS: 1
DIMENSION OF IR: 1
***************************** ATOMS ****************************
NR TYPE X(bohr) Y(bohr) Z(bohr) MBL
1 H .020787 1.453955 .718663 3
2 Na .000000 .000000 .000000 3
3 B .000000 .000000 .944863 3
****************************************************************
******************* SPECIAL K-POINTS GENERATION ****************
DIMENSIONS ARE:
NUMBER OF ATOMS 3
K POINTS MONKHORST-PACK MESH 3 3 3
MAXIMAL NUMBER OF K POINTS 27
CONSTANT VECTOR SHIFT (MACDONALD) .000 .000 .000
NON SYMMETRIC SPECIAL K POINTS
--> (SEE THE FILE KPTS_GENERATION FOR MORE INFORMATION)
NUMBER OF SPECIAL K POINTS (IN CARTESIAN COORDINATES): 14
NKP KX KY KZ WEIGHT
1 .333333 .333333 .248152 .074074
2 .333333 .333333 .000000 .074074
3 .333333 .333333 -.248152 .074074
4 .333333 .000000 .248152 .074074
5 .333333 .000000 .000000 .074074
6 .333333 .000000 -.248152 .074074
7 .333333 -.333333 .248152 .074074
8 .333333 -.333333 .000000 .074074
9 .333333 -.333333 -.248152 .074074
10 .000000 .333333 .248152 .074074
11 .000000 .333333 .000000 .074074
12 .000000 .333333 -.248152 .074074
13 .000000 .000000 .248152 .074074
14 .000000 .000000 .000000 .037037
****************************************************************
NUMBER OF STATES: 7
NUMBER OF ELECTRONS: 13.00000
CHARGE: .00000
ELECTRON TEMPERATURE(KELVIN): .00000
OCCUPATION
2.0 2.0 2.0 2.0 2.0 2.0 1.0
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
H.pbe-van_bm.UPF
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Generated using Vanderbilt code, version 7 3 4
Author: Bernd Meyer Generation date: 11 2 2003
Automatically converted from original format
0 The Pseudo was generated with a Non-Relativistic Calc
8.00000000000E-01 Local Potential cutoff radius
nl pn l occ Rcut Rcut US E
1S 1 0 1.00 10.00000000000 0.80000000000 -0.477190
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Na.pbe-sp-van_ak.UPF
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Generated using Vanderbilt code, version 7 3 4
Author: unknown Generation date: 2 1 2006
Automatically converted from original format
1 The Pseudo was generated with a Scalar-Relativistic C
1.40000000000E+00 Local Potential cutoff radius
nl pn l occ Rcut Rcut US E
2S 2 0 2.00 0.90000000000 1.80000000000 -4.430715
2P 2 1 6.00 0.90000000000 1.80000000000 -2.366332
3S 3 0 0.50 0.90000000000 1.80000000000 -0.376675
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
B.pbe-n-van.UPF
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Generated using Vanderbilt code, version 7 3 5
Author: unknown Generation date: 10 6 2004
Automatically converted from original format
0 The Pseudo was generated with a Non-Relativistic Calc
1.00000000000E+00 Local Potential cutoff radius
nl pn l occ Rcut Rcut US E
2S 2 0 2.00 10.00000000000 1.50000000000 -0.693729
2P 2 1 1.00 10.00000000000 1.53000000000 -0.265236
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
****************************************************************
* ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
* H 1.0080 1.2000 NO UPF NC *
* Na 22.9898 1.2000 NO UPF NC *
* B 10.8110 1.2000 YES UPF NC *
****************************************************************
Thanks,
Chris.
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