[CPMD-list] KOHN-SHAM ENERGIES, Segmentation fault
Shashidhar G
haishashidhar at gmail.com
Tue Jun 12 09:19:38 CEST 2007
Dear All
I'm running CPMD on IBM, AIX, power 4 ( 54 Nos. of 4-Way SMP nodes and 1 No.
of 32-Way SMP node) for Zn3Se3 atoms.
Here I'm attaching my input file for KOHN-SHAM ENERGIES calculation . I ran
it with 4 processor (2 x 2), I got the following error in error file.
Please help me in this regards and have a look on my input file.
For the KOHN-SHAM ENERGIES calculation I proceed following steps
1. Wave Function Optimization ( With option OPTIMIZE WAVEFUNCTION)
2. Geometry Optimization ( With option OPTIMIZE GEOMETRY, RESTART
WAVEFUNCTION COORDINATES LATEST)
3. Kohn-Sham Energies calculation
( With Option RESTART ALL
KOHN-SHAM ENERGIES
27)
I would like to know how to select the no.of Kohn-Sham Energies States for
this system Zn3Se3 or any other system in general.
------------------------------------------------------------------------------------------------------------------------------
The error file is ..................
ATTENTION: 0031-408 4 tasks allocated by LoadLeveler, continuing...
ERROR: 0031-250 task 1: Segmentation fault
ERROR: 0031-250 task 0: Segmentation fault
ERROR: 0031-250 task 2: Segmentation fault
ERROR: 0031-250 task 3: Segmentation fault
------------------------------------------------------------------------------------------------------------------------------
----------------------------------------------------------------------------------------------------------------------------
Some part of CPMD ouput file is ..................
============================================================
| Pseudopotential Report |
------------------------------------------------------------
| Atomic Symbol : ZN |
| Atomic Number : 30 |
| Number of core states : 5 |
| Number of valence states : 2 |
| Exchange-Correlation Functional : |
| Slater exchange : 0.6667 |
| LDA correlation : Ceperley-Alder |
| Scalar-relativistic calculation |
| Electron Configuration : N L Occupation |
| 1 S 2.0000 |
| 2 S 2.0000 |
| 2 P 6.0000 |
| 3 S 2.0000 |
| 3 P 6.0000 |
| 3 D 10.0000 |
| 4 S 2.0000 |
| Full Potential Total Energy = -1793.317675 |
| Trouiller-Martins normconserving PP |
| n l rc energy |
| 4 S 2.2500 -0.22879 |
| 3 P 2.2500 -0.22879 |
| 3 D 2.2500 -0.38300 |
| 4 F 1.2307 -0.22879 |
| Nonlinear core correction |
| Core charge cutoff radius : 2.25000 |
| Number of Mesh Points : 708 |
| Pseudoatom Total Energy = -53.983752 |
============================================================
============================================================
| Pseudopotential Report |
------------------------------------------------------------
| Atomic Symbol : SE |
| Atomic Number : 34 |
| Number of core states : 6 |
| Number of valence states : 2 |
| Exchange-Correlation Functional : |
| Slater exchange : 0.6667 |
| LDA correlation : Ceperley-Alder |
| Scalar-relativistic calculation |
| Electron Configuration : N L Occupation |
| 1 S 2.0000 |
| 2 S 2.0000 |
| 2 P 6.0000 |
| 3 S 2.0000 |
| 3 P 6.0000 |
| 3 D 10.0000 |
| 4 S 2.0000 |
| 4 P 4.0000 |
| Full Potential Total Energy = -2426.789166 |
| Trouiller-Martins normconserving PP |
| n l rc energy |
| 4 S 1.9000 -0.64258 |
| 4 P 1.9000 -0.24478 |
| 3 D 1.9000 -0.24478 |
| 4 F 1.0672 -0.24478 |
| Number of Mesh Points : 715 |
| Pseudoatom Total Energy = -9.360779 |
============================================================
****************************************************************
* ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
* Zn 65.3700 1.2000 YES KLEINMAN S LOCAL *
* P NONLOCAL *
* D NONLOCAL *
* Se 78.9600 1.2000 NO KLEINMAN S LOCAL *
* P NONLOCAL *
****************************************************************
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
0 1531 12187 15 161 641 13 1
1 1522 12198 15 160 640 14 1
2 1522 12194 15 160 640 13 1
3 1524 12206 15 160 640 14 1
G=0 COMPONENT ON PROCESSOR : 0
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
*** LOADPA| SIZE OF THE PROGRAM IS 19676 KBytes ***
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
NUMBER OF CPUS PER TASK 4
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
*** RGGEN| SIZE OF THE PROGRAM IS 19916 KBytes ***
************************** SUPERCELL ***************************
THIS IS AN ISOLATED SYSTEM CALCULATION
POISSON EQUATION SOLVER : TUCKERMAN & MARTYNA
SHORT RANGE POTENTIAL LENGTH * BOX LENGTH 7.000
SYMMETRY: SIMPLE CUBIC
LATTICE CONSTANT(a.u.): 10.00000
CELL DIMENSION: 10.0000 1.0000 1.0000 .0000 .0000 .0000
VOLUME(OMEGA IN BOHR^3): 1000.00000
LATTICE VECTOR A1(BOHR): 10.0000 .0000 .0000
LATTICE VECTOR A2(BOHR): .0000 10.0000 .0000
LATTICE VECTOR A3(BOHR): .0000 .0000 10.0000
RECIP. LAT. VEC. B1(2Pi/BOHR): .1000 .0000 .0000
RECIP. LAT. VEC. B2(2Pi/BOHR): .0000 .1000 .0000
RECIP. LAT. VEC. B3(2Pi/BOHR): .0000 .0000 .1000
REAL SPACE MESH: 60 60 60
WAVEFUNCTION CUTOFF(RYDBERG): 80.63000
DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 322.52000
NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 6099
NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 48785
NUMBER OF PLANE WAVES FOR BROYDEN MIXING: 12187
****************************************************************
*** RINFORCE| SIZE OF THE PROGRAM IS 21928 KBytes ***
*** FFTPRP| SIZE OF THE PROGRAM IS 23680 KBytes ***
*** CLUSTER| SIZE OF THE PROGRAM IS 25024 KBytes ***
GENERATE ATOMIC BASIS SET
Zn SLATER ORBITALS
3D ALPHA= 5.6167 OCCUPATION=10.00
4S ALPHA= 1.1757 OCCUPATION= 2.00
Se SLATER ORBITALS
4S ALPHA= 1.8784 OCCUPATION= 2.00
4P ALPHA= 1.8784 OCCUPATION= 4.00
INITIALIZATION TIME: 7.04 SECONDS
*** WFOPTS| SIZE OF THE PROGRAM IS 26888 KBytes ***
RV30! NUMBER OF STATES HAS CHANGED 27 54
RV30| WARNING! NO ACCUMULATOR INFORMATION
RV30| WARNING! NO DENSITY INFORMATION
RV30| WARNING! NO OCCUPATION NUMBERS INFORMATION
RV30| WARNING! NO CONSTRAINT INFORMATION
RESTART INFORMATION READ ON FILE ./RESTART.1
ATOMIC COORDINATES AND VELOCITIES READ FROM FILE GEOMETRY
*** PHFAC| SIZE OF THE PROGRAM IS 28428 KBytes ***
ATRHO| WARNING! THE NUMBER OF GENERATED ATOMIC STATE (30)
ATRHO| WARNING! IS LESS THAN THE NUMBER OF STATE (54)
ATRHO| WARNING! 24 STATES ARE EQUAL TO ZERO
ATRHO| USE SECTION BASIS TO SPECIFY ATOMIC BASIS
ATRHO| CHARGE(R-SPACE): 54.008614 (G-SPACE): 54.008614
EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
----------------------------------------------------------------------------------------------------------------------------------------------------------------------------
----------------------------------------------------------------------------------------------------------------------------
Input File is .....
&INFO
Date : 1 June 2007,00:30
#Proc = 2x2 , WCLOCK Time = 24 Hours
KOHN ENERGY
&END
&CPMD
CENTER MOLECULE ON
oPTIMIZE WAVEFUNCTION
oPTIMIZE GEOMETRY
rESTART WAVEFUNCTION COORDINATES LATEST
RESTART ALL
KOHN-SHAM ENERGIES
27
CONVERGENCE ORBITALS
1.0D-7
CONVERGENCE ADAPT
0.02
CONVERGENCE ENERGY
0.05
LBFGS
RANDOMIZE COORDINATES
0.00001
PCG MINIMIZE
PRINT LSCAL ON
PRINT FORCES ON
MAXSTEP
1000
SPLINE POINTS
1000
&END
&DFT
NEWCODE
FUNCTIONAL LDA
&END
&SYSTEM
SYMMETRY
0
CELL
10.000 1.0 1.0 0 0 0
CUTOFF
80.63
POISSON SOLVER TUCKERMAN
&END
&ATOMS
*ZN_NLCR.OUT1 KLEINMAN-BYLANDER NLCC
LMAX=D LOC=S
3
-2.685906606 -1.056357325 -0.000538572
-0.067633325 4.424512025 -0.045854223
3.387278737 -0.573305340 0.017338244
*SE.OUT1 KLEINMAN-BYLANDER
LMAX=P LOC=S
3
0.639313500 -4.424512025 0.073122982
-4.646290372 3.252012087 -0.073122982
4.646290372 3.987833938 -0.022232637
&END
---------------------------------------------------------------------------------------------------------------------------
Thanks in advance.
With Regards
SHASHIDHAR . G
Project Intern,
L 2 Cluster, Ist Floor,
Centre for Development of Advanced Computing(CDAC)-Pune,
Pune-411 007. INDIA.
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