[CPMD-list] failure to optimize the wavefunction with KPOINTS MONKHORST-PACK
Wolfgang Fritsch
fritsch at hmi.de
Tue Feb 22 08:55:58 CET 2005
Dear CPMD experts,
in preparation of a band structure calculation I am trying to optimize
the wavefunction and also to determine the density. I find that the entry
KPOINTS MONKHORST-PACK
leads to the failure to optimize the wavefunction. Without this entry in
the SYSTEM section, the wavefunction is optimized as usual by finding
the minimum energy. With this entry - which in my understanding should
not affect the energy - the energy appears to approach a minimum but
turns around towards higher energies, see step 351 in the attached
output. It resumes lowering the energy in step 385 in the output but
doesn't seems to converge to the minimum energy.
I wonder what I am missing here. I apologize beforehand just in case I
goofed in any way.
Yours,
Wolfgang
Input
=====================================================================
&CPMD
OPTIMIZE WAVEFUNCTION
PCG
TIMESTEP
3
CONVERGENCE ORBITALS
0.00005
TEMPERATURE ELECTRON
300.0
MAXSTEP
1000
RHOOUT
ENERGYBANDS
MEMORY BIG
&END
&DFT
FUNCTIONAL LDA
&END
&SYSTEM
SYMMETRY
8
CUTOFF
60.00
CELL
10.6 1.0 1.961 0.0 0.0 0.0
KPOINTS MONKHORST-PACK
4 4 4
&END
&ATOMS
*Cu-q11
LMAX=D
4
0.0 0.0 0.0
5.3101 0.0 5.1967
5.3101 5.3101 10.3935
0.0 5.3101 15.5902
*Ga-q13
LMAX=D
4
5.3101 5.3101 0.0
0.0 5.3101 5.1967
0.0 0.0 10.3935
5.3101 0.0 15.5902
*Se-q6
LMAX=D
8
2.6566 7.9630 2.5925
7.9536 2.6503 2.5923
2.6572 2.6563 7.7891
7.9447 7.9536 7.7891
2.6535 7.9471 12.9855
7.9563 2.6539 12.9855
2.6529 2.6539 18.1826
7.9658 7.9562 18.1826
&END
Output
======================================================================
PROGRAM CPMD STARTED AT: Mon Feb 21 17:09:41 2005
****** ****** **** **** ******
******* ******* ********** *******
*** ** *** ** **** ** ** ***
** ** *** ** ** ** ** **
** ******* ** ** ** **
*** ****** ** ** ** ***
******* ** ** ** *******
****** ** ** ** ******
VERSION 3.9.2
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
*** Feb 17 2005 -- 16:06:52 ***
THE INPUT FILE IS: density-test
THIS JOB RUNS ON: darling1
THE CURRENT DIRECTORY IS:
/hmi/sf5/pfr/CPMD-3.9.1/cases/cugase/MD
THE TEMPORARY DIRECTORY IS:
/hmi/sf5/pfr/CPMD-3.9.1/cases/cugase/MD
THE PROCESS ID IS: 1108096
SINGLE POINT DENSITY OPTIMIZATION
PATH TO THE RESTART FILES: ./
GRAM-SCHMIDT ORTHOGONALIZATION
MAXIMUM NUMBER OF STEPS: 1000 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
STORE ELECTRON DENSITY AT THE END OF THE RUN
FICTITIOUS ELECTRON MASS: 400.0000
TIME STEP FOR ELECTRONS: 3.0000
TIME STEP FOR IONS: 3.0000
CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 5.0000E-05
WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED CG
THRESHOLD FOR THE HESSIAN IS 0.5000
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)
*** DETSP| THE NEW SIZE OF THE PROGRAM IS 368852 kBYTES ***
***************************** ATOMS ****************************
NR TYPE X(bohr) Y(bohr) Z(bohr) MBL
1 Cu 0.000000 0.000000 0.000000 3
2 Cu 5.310100 0.000000 5.196700 3
3 Cu 5.310100 5.310100 10.393500 3
4 Cu 0.000000 5.310100 15.590200 3
5 Ga 5.310100 5.310100 0.000000 3
6 Ga 0.000000 5.310100 5.196700 3
7 Ga 0.000000 0.000000 10.393500 3
8 Ga 5.310100 0.000000 15.590200 3
9 Se 2.656600 7.963000 2.592500 3
10 Se 7.953600 2.650300 2.592300 3
11 Se 2.657200 2.656300 7.789100 3
12 Se 7.944700 7.953600 7.789100 3
13 Se 2.653500 7.947100 12.985500 3
14 Se 7.956300 2.653900 12.985500 3
15 Se 2.652900 2.653900 18.182600 3
16 Se 7.965800 7.956200 18.182600 3
****************************************************************
******************* SPECIAL K-POINTS GENERATION ****************
DIMENSIONS ARE:
NUMBER OF ATOMS 16
K POINTS MONKHORST-PACK MESH 4 4 4
MAXIMAL NUMBER OF K POINTS 64
CONSTANT VECTOR SHIFT (MACDONALD) 0.000 0.000 0.000
NON SYMMETRIC SPECIAL K POINTS
--> (SEE THE FILE KPTS_GENERATION FOR MORE INFORMATION)
NUMBER OF SPECIAL K POINTS (IN CARTESIAN COORDINATES): 32
NKP KX KY KZ WEIGHT
1 0.375000 0.375000 0.191229 0.031250
2 0.375000 0.375000 0.063743 0.031250
3 0.375000 0.375000 -0.063743 0.031250
4 0.375000 0.375000 -0.191229 0.031250
5 0.375000 0.125000 0.191229 0.031250
6 0.375000 0.125000 0.063743 0.031250
7 0.375000 0.125000 -0.063743 0.031250
8 0.375000 0.125000 -0.191229 0.031250
9 0.375000 -0.125000 0.191229 0.031250
10 0.375000 -0.125000 0.063743 0.031250
11 0.375000 -0.125000 -0.063743 0.031250
12 0.375000 -0.125000 -0.191229 0.031250
13 0.375000 -0.375000 0.191229 0.031250
14 0.375000 -0.375000 0.063743 0.031250
15 0.375000 -0.375000 -0.063743 0.031250
16 0.375000 -0.375000 -0.191229 0.031250
17 0.125000 0.375000 0.191229 0.031250
18 0.125000 0.375000 0.063743 0.031250
19 0.125000 0.375000 -0.063743 0.031250
20 0.125000 0.375000 -0.191229 0.031250
21 0.125000 0.125000 0.191229 0.031250
22 0.125000 0.125000 0.063743 0.031250
23 0.125000 0.125000 -0.063743 0.031250
24 0.125000 0.125000 -0.191229 0.031250
25 0.125000 -0.125000 0.191229 0.031250
26 0.125000 -0.125000 0.063743 0.031250
27 0.125000 -0.125000 -0.063743 0.031250
28 0.125000 -0.125000 -0.191229 0.031250
29 0.125000 -0.375000 0.191229 0.031250
30 0.125000 -0.375000 0.063743 0.031250
31 0.125000 -0.375000 -0.063743 0.031250
32 0.125000 -0.375000 -0.191229 0.031250
****************************************************************
NUMBER OF STATES: 72
NUMBER OF ELECTRONS: 144.00000
CHARGE: 0.00000
ELECTRON TEMPERATURE(KELVIN): 0.00000
OCCUPATION
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0
Goedecker/Hartwigsen s ? PP
Goedecker/Hartwigsen s ? PP
Goedecker/Hartwigsen s ? PP
****************************************************************
* ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
* Cu 63.5400 1.2000 NO GOEDECKER S NONLOCAL *
* P NONLOCAL *
* D NONLOCAL *
* F LOCAL *
* Ga 69.7200 1.2000 NO GOEDECKER S NONLOCAL *
* P NONLOCAL *
* D NONLOCAL *
* F LOCAL *
* Se 78.9600 1.2000 NO GOEDECKER S NONLOCAL *
* P NONLOCAL *
* D NONLOCAL *
* F LOCAL *
****************************************************************
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
0 539 3665 3 58 210 4 1
1 539 3665 2 58 210 3 1
2 539 3659 3 58 210 4 1
3 540 3645 3 57 209 3 1
4 539 3661 2 58 210 4 1
5 539 3663 3 58 210 4 1
6 539 3669 3 58 210 3 1
7 541 3665 3 58 210 4 1
8 543 3663 2 58 210 3 1
9 543 3669 3 58 210 4 1
10 543 3673 3 58 210 4 1
11 544 3673 2 60 210 3 1
12 544 3667 3 60 210 4 1
13 546 3665 3 60 210 3 1
14 546 3662 2 60 212 4 1
15 548 3668 3 60 212 4 1
16 544 3664 3 60 212 3 1
17 546 3666 3 60 212 4 1
18 548 3672 2 60 212 3 1
19 550 3678 3 60 212 4 1
G=0 COMPONENT ON PROCESSOR : 3
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
*** LOADPA| THE NEW SIZE OF THE PROGRAM IS 368852 kBYTES ***
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
NUMBER OF CPUS PER TASK 1
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
*** RGGEN| THE NEW SIZE OF THE PROGRAM IS 368852 kBYTES ***
*** RKPNT| THE NEW SIZE OF THE PROGRAM IS 372318 kBYTES ***
************************** SUPERCELL ***************************
SYMMETRY: ORTHORHOMBIC
LATTICE CONSTANT(a.u.): 10.60000
CELL DIMENSION: 10.6000 1.0000 1.9610 0.0000 0.0000 0.0000
VOLUME(OMEGA IN BOHR^3): 2335.58238
LATTICE VECTOR A1(BOHR): 10.6000 0.0000 0.0000
LATTICE VECTOR A2(BOHR): 0.0000 10.6000 0.0000
LATTICE VECTOR A3(BOHR): 0.0000 0.0000 20.7866
RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0943 0.0000 0.0000
RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0943 0.0000
RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0481
REAL SPACE MESH: 54 54 108
WAVEFUNCTION CUTOFF(RYDBERG): 60.00000
DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 240.00000
NUMBER OF PLANE WAVES PER WAVEFUNCTION 21719
NUMBER OF PLANE WAVES AT GAMMA POINT 18315
NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 73312
KPOINTS (IN CARTESIAN COORDINATES AS INPUT): 32
NKP KX KY KZ WEIGHT NGW
1 0.37500 0.37500 0.19123 0.03125 18356
2 0.37500 0.37500 0.06374 0.03125 18348
3 0.37500 0.37500 -0.06374 0.03125 18348
4 0.37500 0.37500 -0.19123 0.03125 18356
5 0.37500 0.12500 0.19123 0.03125 18317
6 0.37500 0.12500 0.06374 0.03125 18326
7 0.37500 0.12500 -0.06374 0.03125 18326
8 0.37500 0.12500 -0.19123 0.03125 18317
9 0.37500 -0.12500 0.19123 0.03125 18317
10 0.37500 -0.12500 0.06374 0.03125 18326
11 0.37500 -0.12500 -0.06374 0.03125 18326
12 0.37500 -0.12500 -0.19123 0.03125 18317
13 0.37500 -0.37500 0.19123 0.03125 18356
14 0.37500 -0.37500 0.06374 0.03125 18348
15 0.37500 -0.37500 -0.06374 0.03125 18348
16 0.37500 -0.37500 -0.19123 0.03125 18356
17 0.12500 0.37500 0.19123 0.03125 18317
18 0.12500 0.37500 0.06374 0.03125 18326
19 0.12500 0.37500 -0.06374 0.03125 18326
20 0.12500 0.37500 -0.19123 0.03125 18317
21 0.12500 0.12500 0.19123 0.03125 18316
22 0.12500 0.12500 0.06374 0.03125 18307
23 0.12500 0.12500 -0.06374 0.03125 18307
24 0.12500 0.12500 -0.19123 0.03125 18316
25 0.12500 -0.12500 0.19123 0.03125 18316
26 0.12500 -0.12500 0.06374 0.03125 18307
27 0.12500 -0.12500 -0.06374 0.03125 18307
28 0.12500 -0.12500 -0.19123 0.03125 18316
29 0.12500 -0.37500 0.19123 0.03125 18317
30 0.12500 -0.37500 0.06374 0.03125 18326
31 0.12500 -0.37500 -0.06374 0.03125 18326
32 0.12500 -0.37500 -0.19123 0.03125 18317
****************************************************************
*** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 390766 kBYTES ***
*** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 390766 kBYTES ***
GENERATE ATOMIC BASIS SET
Cu SLATER ORBITALS
3D ALPHA= 5.2833 OCCUPATION=10.00
4S ALPHA= 1.0000 OCCUPATION= 1.00
Ga SLATER ORBITALS
3D ALPHA= 5.9500 OCCUPATION=10.00
4S ALPHA= 1.3514 OCCUPATION= 2.00
4P ALPHA= 1.3514 OCCUPATION= 1.00
Se SLATER ORBITALS
4S ALPHA= 1.8784 OCCUPATION= 2.00
4P ALPHA= 1.8784 OCCUPATION= 4.00
INITIALIZATION TIME: 1.68 SECONDS
*** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 490651 kBYTES ***
*** PHFAC| THE NEW SIZE OF THE PROGRAM IS 504479 kBYTES ***
*** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 504479 kBYTES ***
ATRHO| CHARGE(R-SPACE): 144.000000 (G-SPACE): 144.000000
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 Cu 0.000000 0.000000 0.000000
2 Cu 5.310100 0.000000 5.196700
3 Cu 5.310100 5.310100 10.393500
4 Cu 0.000000 5.310100 15.590200
5 Ga 5.310100 5.310100 0.000000
6 Ga 0.000000 5.310100 5.196700
7 Ga 0.000000 0.000000 10.393500
8 Ga 5.310100 0.000000 15.590200
9 Se 2.656600 7.963000 2.592500
10 Se 7.953600 2.650300 2.592300
11 Se 2.657200 2.656300 7.789100
12 Se 7.944700 7.953600 7.789100
13 Se 2.653500 7.947100 12.985500
14 Se 7.956300 2.653900 12.985500
15 Se 2.652900 2.653900 18.182600
16 Se 7.965800 7.956200 18.182600
****************************************************************
DEGREES OF FREEDOM FOR SYSTEM: 45
CPU TIME FOR WAVEFUNCTION INITIALIZATION: 59.92 SECONDS
*** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 504479 kBYTES ***
EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
TOTAL INTEGRATED ELECTRONIC DENSITY
IN G-SPACE = 144.000000
IN R-SPACE = 144.000000
(K+E1+L+N+X) TOTAL ENERGY = -322.93353185 A.U.
(K) KINETIC ENERGY = 29.29743065 A.U.
(E1=A-S+R) ELECTROSTATIC ENERGY = -337.66153801 A.U.
(S) ESELF = 481.39035168 A.U.
(R) ESR = 0.07297907 A.U.
(L) LOCAL PSEUDOPOTENTIAL ENERGY = -210.22558651 A.U.
(N) N-L PSEUDOPOTENTIAL ENERGY = -279.35480003 A.U.
(X) EXCHANGE-CORRELATION ENERGY = -79.48082160 A.U.
NFI GEMAX CNORM ETOT DETOT TCPU
1 7.893E-01 2.587E-02 -322.933532 0.000E+00 47.03
2 7.779E-01 2.545E-02 -328.106466 -5.173E+00 46.59
3 7.422E-01 2.459E-02 -338.030568 -9.924E+00 46.63
4 7.283E-01 2.330E-02 -351.606074 -1.358E+01 46.49
5 6.334E-01 2.162E-02 -367.026506 -1.542E+01 46.56
6 4.738E-01 1.967E-02 -382.335117 -1.531E+01 46.60
7 3.800E-01 1.758E-02 -396.150437 -1.382E+01 46.65
8 3.170E-01 1.548E-02 -407.857995 -1.171E+01 46.59
9 2.869E-01 1.347E-02 -417.365567 -9.508E+00 46.57
10 2.691E-01 1.163E-02 -424.848307 -7.483E+00 46.64
....
344 1.155E-02 4.796E-04 -502.790785 -1.261E-04 46.55
345 1.201E-02 4.781E-04 -502.790909 -1.244E-04 46.62
346 1.242E-02 4.728E-04 -502.791029 -1.195E-04 46.62
347 1.276E-02 4.639E-04 -502.791139 -1.099E-04 46.54
348 1.301E-02 4.518E-04 -502.791233 -9.424E-05 46.59
349 1.317E-02 4.372E-04 -502.791305 -7.208E-05 46.64
350 1.325E-02 4.209E-04 -502.791349 -4.353E-05 46.52
351 1.322E-02 4.037E-04 -502.791358 -9.395E-06 46.61
352 1.310E-02 3.868E-04 -502.791329 2.894E-05 46.58
353 1.288E-02 3.829E-04 -502.791260 6.963E-05 46.53
354 1.257E-02 3.939E-04 -502.791149 1.105E-04 46.52
355 1.216E-02 4.052E-04 -502.791000 1.494E-04 46.60
356 1.167E-02 4.165E-04 -502.790816 1.839E-04 46.80
357 1.110E-02 4.273E-04 -502.790603 2.123E-04 46.76
358 1.047E-02 4.373E-04 -502.790371 2.329E-04 46.65
359 9.798E-03 4.461E-04 -502.790126 2.448E-04 46.76
360 9.873E-03 4.535E-04 -502.789878 2.477E-04 46.68
361 1.024E-02 4.591E-04 -502.789636 2.420E-04 46.64
362 1.060E-02 4.629E-04 -502.789408 2.285E-04 46.65
363 1.095E-02 4.646E-04 -502.789199 2.084E-04 46.68
364 1.130E-02 4.643E-04 -502.789016 1.831E-04 46.48
365 1.164E-02 4.620E-04 -502.788862 1.542E-04 46.60
366 1.198E-02 4.580E-04 -502.788738 1.234E-04 46.63
367 1.231E-02 4.525E-04 -502.788646 9.265E-05 46.59
368 1.263E-02 4.458E-04 -502.788581 6.446E-05 46.61
369 1.293E-02 4.383E-04 -502.788540 4.169E-05 46.69
370 1.323E-02 4.305E-04 -502.788512 2.803E-05 46.61
371 1.351E-02 4.227E-04 -502.788483 2.896E-05 46.58
372 1.378E-02 4.154E-04 -502.788428 5.430E-05 46.61
373 1.401E-02 4.089E-04 -502.788303 1.251E-04 46.68
374 1.422E-02 4.036E-04 -502.788010 2.937E-04 46.58
375 1.438E-02 3.995E-04 -502.787297 7.129E-04 46.56
376 1.449E-02 3.968E-04 -502.785376 1.920E-03 46.83
377 1.454E-02 3.957E-04 -502.778999 6.377E-03 46.56
378 1.477E-02 6.669E-04 -502.748610 3.039E-02 46.59
379 4.226E-02 2.022E-03 -502.501292 2.473E-01 46.59
380 2.115E-01 1.057E-02 -497.855385 4.646E+00 46.65
381 5.747E-01 2.190E-02 -431.722844 6.613E+01 46.68
382 1.012E+00 3.327E-02 -260.719814 1.710E+02 46.60
383 9.716E-01 3.416E-02 -251.556721 9.163E+00 46.61
384 9.736E-01 3.416E-02 -250.701579 8.551E-01 46.61
385 9.725E-01 3.414E-02 -250.750931 -4.935E-02 46.64
386 9.713E-01 3.412E-02 -250.927410 -1.765E-01 46.63
387 9.701E-01 3.410E-02 -251.122056 -1.946E-01 46.64
....
986 5.619E-01 2.828E-02 -349.311684 -1.029E-01 46.73
987 5.612E-01 2.827E-02 -349.414322 -1.026E-01 46.81
988 5.604E-01 2.826E-02 -349.516748 -1.024E-01 46.67
989 5.597E-01 2.825E-02 -349.618967 -1.022E-01 46.62
990 5.589E-01 2.824E-02 -349.720988 -1.020E-01 46.70
991 5.582E-01 2.824E-02 -349.822815 -1.018E-01 46.61
992 5.574E-01 2.823E-02 -349.924454 -1.016E-01 46.68
993 5.566E-01 2.822E-02 -350.025913 -1.015E-01 46.70
994 5.559E-01 2.821E-02 -350.127196 -1.013E-01 46.61
995 5.551E-01 2.821E-02 -350.228309 -1.011E-01 46.72
996 5.543E-01 2.820E-02 -350.329256 -1.009E-01 46.65
997 5.535E-01 2.819E-02 -350.430045 -1.008E-01 46.62
998 5.528E-01 2.818E-02 -350.530679 -1.006E-01 46.65
999 5.520E-01 2.817E-02 -350.631163 -1.005E-01 46.60
1000 5.512E-01 2.817E-02 -350.731502 -1.003E-01 46.64
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! RWFOPT| THE MAXIMUM NUMBER OF STEP IS REACHED !!
!! BUT NO CONVERGENCE (DRHOMAX= 0.551204) !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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