[CPMD-list] LSD
Juerg Hutter
hutter at pci.unizh.ch
Wed Nov 20 11:44:22 CET 2002
Hi Natasa
I have attached an input and output of a USPP calculation
of OH using LSD.
I hope this helps.
Juerg
----------------------------------------------------------
Juerg Hutter Phone : ++41 1 635 4491
Physical Chemistry Institute FAX : ++41 1 635 6838
University of Zurich E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------
On Tue, 19 Nov 2002, Natasa Mateljevic wrote:
> Hi,
> I am wondering if LSD and Vanderbilt pseudopotentials can be used with
> CPMD? I have tryed this with the OH case and couldnt get it work for the
> doublet, when I used LSD and Vanderbilt PPs.If I need to use a
> multiplicity other than 1 and LSD, as wella s Vanderbilt PPs what are my
> options with CPMD, is it possible to do this?
> Thanks,
> Natasa
>
> _______________________________________________
> CPMD-list mailing list
> CPMD-list at cpmd.org
> http://www.cpmd.org/mailman/listinfo/cpmd-list
>
-------------- next part --------------
&CPMD
OPTIMIZE WAVEFUNCTION
LSD
COMPRESS WRITE32
&END
PCG MINIMIZE
TIMESTEP
20
&SYSTEM
SYMMETRY
1
CELL
10.0000 1.0000 1.0000 0.0 0.0 0.0
CUTOFF
25.
&END
&DFT
FUNCTIONAL LDA
&END
&ATOMS
*o-pot BINARY NEWF
0 0 0
1
0.0 0.0 0.0
*h-pot BINARY NEWF
0 0 0
1
0.00 1.2100 1.5580
&END
-------------- next part --------------
PROGRAM CPMD STARTED AT: Wed Nov 20 11:32:17 2002
****** ****** **** **** ******
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*** ** *** ** **** ** ** ***
** ** *** ** ** ** ** **
** ******* ** ** ** **
*** ****** ** ** ** ***
******* ** ** ** *******
****** ** ** ** ******
VERSION 3.5.3
COPYRIGHT
IBM RESEARCH DIVISION
MPI FESTKOERPERFORSCHUNG STUTTGART
The CPMD consortium
WWW: http://www.cpmd.org
Mailinglist: cpmd-list at cpmd.org
E-mail: cpmd at cpmd.org
*** Nov 20 2002 -- 11:30:12 ***
THE INPUT FILE IS: oh
THIS JOB RUNS ON: zisp0102
THE CURRENT DIRECTORY IS:
/a/zisp0201/export/zi/aix/db/cpmd/hutter/run
THE TEMPORARY DIRECTORY IS:
/a/zisp0201/export/zi/aix/db/cpmd/hutter/run
THE PROCESS ID IS: 6996
THE JOB WAS SUBMITTED BY: hutter
SINGLE POINT DENSITY OPTIMIZATION
LOCAL SPIN DENSITY APPROXIMATION
PATH TO THE RESTART FILES: ./
GRAM-SCHMIDT ORTHOGONALIZATION
MAXIMUM NUMBER OF STEPS: 10000 STEPS
WRITE WAVEFUNCTIONS IN COMPRESSED FORM TO FILE
COMPRESSION FACTOR IS 2
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: 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
FULL ELECTRONIC GRADIENT IS USED
SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
NUMBER OF SPLINE POINTS: 501
EXCHANGE CORRELATION FUNCTIONALS
LDA EXCHANGE: NONE
LDA XC THROUGH PADE APPROXIMATION
S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996)
*** DETSP| THE NEW SIZE OF THE PROGRAM IS 4152 KBytes ***
***************************** ATOMS ****************************
NR TYPE X(bohr) Y(bohr) Z(bohr) MBL
1 O .000000 .000000 .000000 3
2 H .000000 1.210000 1.558000 3
****************************************************************
NUMBER OF STATES: 7
NUMBER OF ELECTRONS: 7.00000
CHARGE: .00000
ELECTRON TEMPERATURE(KELVIN): .00000
SPIN MULTIPLICITY: DOUBLET
NUMBER OF ALPHA STATES: 3
NUMBER OF BETA STATES: 4
ALPHA OCCUPATION
1.0 1.0 1.0
BETA OCCUPATION
1.0 1.0 1.0 1.0
============================================================
| pseudopotential report: version 7.3.2 date 24- 7- 1 |
------------------------------------------------------------
| oxygen PBE - GGA exchange-corr |
| z = 8.00 zv = 6.00 exfact = 5.00000 |
| etot = -31.58339 |
| index orbital occupation energy |
| 1 200 2.00 -1.76 |
| 2 210 4.00 -.66 |
| keyps = 3 ifpcor = 0 |
| rinner = .80 for L= 1 |
| rinner = .80 for L= 2 |
| rinner = .80 for L= 3 |
| new generation scheme: |
| nbeta = 4 kkbeta = 507 rcloc = 1.0000 |
| ibeta l epsilon rcut iptype |
| 1 0 -1.76 1.10 2 |
| 2 0 -.20 1.10 2 |
| 3 1 -.80 1.10 2 |
| 4 1 .20 1.10 2 |
| npf = 8 ptryc = 10.000 |
| lloc = 2 eloc = .000 |
| ifqopt = 3 nqf = 8 qtryc = 10.000 |
| all electron calculation used schroedinger equation |
| ************logarithmic mesh************ |
============================================================
============================================================
| pseudopotential report: version 7.3.2 date 20- 7- 1 |
------------------------------------------------------------
| hydrogen PBE - GGA exchange-corr |
| z = 1.00 zv = 1.00 exfact = 5.00000 |
| etot = -.91749 |
| index orbital occupation energy |
| 1 100 1.00 -.48 |
| keyps = 3 ifpcor = 0 |
| rinner = .80 for L= 1 |
| new generation scheme: |
| nbeta = 1 kkbeta = 371 rcloc = .8000 |
| ibeta l epsilon rcut iptype |
| 1 0 -.48 .80 2 |
| npf = 6 ptryc = 10.000 |
| lloc = 1 eloc = .000 |
| ifqopt = 3 nqf = 8 qtryc = 10.000 |
| all electron calculation used schroedinger equation |
| ************logarithmic mesh************ |
============================================================
****************************************************************
* ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
* O 15.9994 1.2000 NO VANDERBILT *
* H 1.0080 1.2000 NO VANDERBILT *
****************************************************************
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
0 266 2104 8 49 197 2 1
1 260 2111 8 48 198 1 1
2 262 2111 8 48 198 2 1
3 264 2114 8 48 200 2 1
G=0 COMPONENT ON PROCESSOR : 0
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
*** LOADPA| THE NEW SIZE OF THE PROGRAM IS 8432 KBytes ***
*** RGGEN| THE NEW SIZE OF THE PROGRAM IS 8464 KBytes ***
************************** SUPERCELL ***************************
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: 32 32 32
WAVEFUNCTION CUTOFF(RYDBERG): 25.00000
DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 100.00000
NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 1052
NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 8440
NUMBER OF PLANE WAVES FOR BROYDEN MIXING: 2104
****************************************************************
*** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 9136 KBytes ***
*** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 9148 KBytes ***
GENERATE ATOMIC BASIS SET
O SLATER ORBITALS
2S ALPHA= 2.2458 OCCUPATION= 2.00
2P ALPHA= 2.2266 OCCUPATION= 4.00
H SLATER ORBITALS
1S ALPHA= 1.0000 OCCUPATION= 1.00
INITIALIZATION TIME: 25.29 SECONDS
*** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 9208 KBytes ***
*** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 9220 KBytes ***
*** PHFAC| THE NEW SIZE OF THE PROGRAM IS 9220 KBytes ***
ATRHO| CHARGE(R-SPACE): 7.000000 (G-SPACE): 7.000000
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 O .000000 .000000 .000000
2 H .000000 1.210000 1.558000
****************************************************************
CPU TIME FOR WAVEFUNCTION INITIALIZATION: 4.58 SECONDS
*** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 9540 KBytes ***
EWALD SUM IN REAL SPACE OVER 1* 1* 1 CELLS
TOTAL INTEGRATED ELECTRONIC DENSITY
IN G-SPACE = 7.000000
IN R-SPACE = 7.000000
TOTAL INTEGRATED SPIN DENSITY 1.144520
VANDERBILT AUGMENTATION CHARGES (MEAN VALUE PER ATOM)
ATOM TYPE NR. OF ATOMS CHARGE
O 1 1.100
H 1 .027
(K+E1+L+N+X) TOTAL ENERGY = -15.78256703 A.U.
(K) KINETIC ENERGY = 8.26239077 A.U.
(E1=A-S+R) ELECTROSTATIC ENERGY = -11.02435781 A.U.
(S) ESELF = 12.30071982 A.U.
(R) ESR = .30475396 A.U.
(L) LOCAL PSEUDOPOTENTIAL ENERGY = -15.43830598 A.U.
(N) N-L PSEUDOPOTENTIAL ENERGY = 6.46990413 A.U.
(X) EXCHANGE-CORRELATION ENERGY = -4.05219815 A.U.
NFI GEMAX CNORM ETOT DETOT TCPU
1 8.504E-02 2.470E-02 -15.782567 0.000E+00 1.26
2 5.591E-02 1.852E-02 -16.042721 -2.602E-01 .44
3 2.096E-02 2.426E-03 -16.374723 -3.320E-01 .75
4 1.225E-02 1.483E-03 -16.397855 -2.313E-02 .53
5 6.931E-03 5.037E-04 -16.403179 -5.325E-03 .63
6 2.722E-03 2.862E-04 -16.404157 -9.778E-04 .45
7 8.569E-04 1.332E-04 -16.404336 -1.788E-04 .33
8 4.593E-04 4.684E-05 -16.404374 -3.784E-05 .33
9 1.951E-04 2.112E-05 -16.404381 -7.446E-06 .33
10 7.057E-05 7.019E-06 -16.404382 -7.262E-07 .34
11 2.140E-05 2.847E-06 -16.404382 -2.195E-08 .40
12 1.039E-05 1.222E-06 -16.404382 -6.571E-08 .29
13 7.271E-06 7.403E-07 -16.404382 1.803E-09 .31
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
*** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 9592 KBytes ***
****************************************************************
* *
* FINAL RESULTS *
* *
****************************************************************
ATOM COORDINATES GRADIENTS
1 O .0000 .0000 .0000 .262E-07 .207E-01 .266E-01
2 H .0000 1.2100 1.5580 .116E-07 -.207E-01 -.266E-01
****************************************************************
ELECTRONIC GRADIENT:
MAX. COMPONENT = 6.20461E-06 NORM = 4.82978E-07
NUCLEAR GRADIENT:
MAX. COMPONENT = 2.66172E-02 NORM = 1.94599E-02
TOTAL INTEGRATED ELECTRONIC DENSITY
IN G-SPACE = 7.000000
IN R-SPACE = 7.000000
TOTAL INTEGRATED SPIN DENSITY 1.120444
VANDERBILT AUGMENTATION CHARGES (MEAN VALUE PER ATOM)
ATOM TYPE NR. OF ATOMS CHARGE
O 1 .620
H 1 .026
(K+E1+L+N+X) TOTAL ENERGY = -16.40438187 A.U.
(K) KINETIC ENERGY = 7.43511333 A.U.
(E1=A-S+R) ELECTROSTATIC ENERGY = -11.66470172 A.U.
(S) ESELF = 12.30071982 A.U.
(R) ESR = .30475396 A.U.
(L) LOCAL PSEUDOPOTENTIAL ENERGY = -12.56311702 A.U.
(N) N-L PSEUDOPOTENTIAL ENERGY = 4.01296884 A.U.
(X) EXCHANGE-CORRELATION ENERGY = -3.62464530 A.U.
****************************************************************
================================================================
BIG MEMORY ALLOCATIONS
QRL 359640 QRAD 72720
QFUNC 71928 ATWFR 39960
PSI 39204 SCR 38019
WORK 19980 YF 19602
RHOE 19602 XF 19602
----------------------------------------------------------------
[PEAK NUMBER 96] PEAK MEMORY 678262 = 5.4 MBytes
================================================================
****************************************************************
* *
* TIMING *
* *
****************************************************************
SUBROUTINE CALLS CPU TIME ELAPSED TIME
QINIT 1 11.21 11.65
FFTCOM 262 4.33 4.45
GLOSUM 1061 1.69 1.79
VDBINIT 2 1.58 1.65
ATRHO 1 .95 .97
SUMFNL 31 .80 .80
RHOV 28 .64 .65
NEWD 29 .55 .58
XCENER 15 .39 .40
LOADPA 1 .30 .37
GORDER 1 .29 .36
FFT-G/S 698 .28 .25
FWFFT 44 .22 .22
S_INVFFT 115 .22 .36
INVFFT 44 .22 .22
S_FWFFT 59 .20 .18
FORMFV 2 .17 .17
SUMMAT 2 .16 .16
ATOMWF 1 .13 .16
PHFAC 1 .12 .19
----------------------------------------------------------------
TOTAL TIME 24.45 25.57
****************************************************************
CPU TIME : 0 HOURS 0 MINUTES 37.06 SECONDS
ELAPSED TIME : 0 HOURS 0 MINUTES 34.23 SECONDS
PROGRAM CPMD ENDED AT: Wed Nov 20 11:32:51 2002
================================================================
= COMMUNICATION TASK AVERAGE MESSAGE LENGTH NUMBER OF CALLS =
= SEND/RECEIVE 2620. BYTES 84. =
= BROADCAST 23707. BYTES 187. =
= GLOBAL SUMMATION 56. BYTES 1158. =
= GLOBAL MULTIPLICATION 0. BYTES 1. =
= ALL TO ALL COMM 51055. BYTES 262. =
= PERFORMANCE TOTAL TIME =
= SEND/RECEIVE 22.008 MB/S .010 SEC =
= BROADCAST 2.152 MB/S 2.060 SEC =
= GLOBAL SUMMATION .019 MB/S 6.860 SEC =
= GLOBAL MULTIPLICATION .000 MB/S .001 SEC =
= ALL TO ALL COMM 3.096 MB/S 4.320 SEC =
= SYNCHRONISATION .330 SEC =
================================================================
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