[Pw_forum] Problem
Sergey Lisenkov
proffess at yandex.ru
Tue Dec 7 17:54:14 CET 2004
Dear Kostya,
you know, I got the same "frozen situation", when I try to do variable-cell dynamics. But I used NFS disk and PWscf is frozen again after 2 steps:
Program PWSCF v.2.1.1 starts ...
Today is 7Dec2004 at 19:43:51
Parallel version (MPI)
Number of processors in use: 18
R & G space division: nprocp = 18
Ultrasoft (Vanderbilt) Pseudopotentials
Current dimensions of program pwscf are:
ntypx =10 npk =40000 lmax = 3
nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
Planes per process (thick) : nr3 = 80 npp = 5 ncplane = 2640
Planes per process (smooth): nr3s= 72 npps= 4 ncplanes= 2376
Proc/ planes cols G planes cols G columns G
Pool (dense grid) (smooth grid) (wavefct grid)
1 5 98 4730 4 94 4480 26 656
2 5 98 4730 4 94 4478 27 655
3 5 98 4730 4 94 4480 27 655
4 5 98 4730 4 94 4486 26 654
5 5 98 4730 4 94 4480 26 656
6 5 98 4730 4 95 4489 26 656
7 5 98 4730 4 95 4485 26 654
8 5 98 4730 4 95 4485 26 654
9 4 98 4730 4 95 4487 26 654
10 4 98 4730 4 95 4483 26 654
11 4 98 4730 4 94 4480 26 654
12 4 98 4730 4 94 4482 26 654
13 4 98 4728 4 94 4480 26 654
14 4 98 4724 4 94 4476 26 654
15 4 98 4724 4 94 4472 27 655
16 4 98 4724 4 94 4474 28 654
17 4 98 4724 4 94 4472 26 654
18 4 97 4723 4 94 4478 26 654
0 80 1763 85107 72 1697 80647 473 11781
bravais-lattice index = 8
lattice parameter (a_0) = 8.0748 a.u.
unit-cell volume = 2883.5668 (a.u.)^3
number of atoms/cell = 16
number of atomic types = 2
kinetic-energy cutoff = 35.0000 Ry
charge density cutoff = 145.0000 Ry
convergence threshold = 1.0E-06
beta = 0.1500
number of iterations used = 7 plain mixing
Exchange-correlation = SLA PW PBE PBE (1434)
iswitch = 3 nstep = ****
celldm(1)= 8.074803 celldm(2)= 2.340276 celldm(3)= 2.340276
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 2.340276 0.000000 )
a(3) = ( 0.000000 0.000000 2.340276 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 0.427300 0.000000 )
b(3) = ( 0.000000 0.000000 0.427300 )
PSEUDO 1 is B (US) zval = 3.0 lmax= 1 lloc= 0
Version 0 0 0 of US pseudo code
Using log mesh of 781 points
The pseudopotential has 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 8 coefficients, rinner = 1.100 1.100 1.100
PSEUDO 2 is N (US) zval = 5.0 lmax= 1 lloc= 0
Version 0 0 0 of US pseudo code
Using log mesh of 729 points
The pseudopotential has 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800
atomic species valence mass pseudopotential
B 3.00 10.81110 B ( 1.00)
N 5.00 14.00674 N ( 1.00)
cell mass = 15.08744 UMA
No symmetry!
Cartesian axes
site n. atom positions (a_0 units)
1 N tau( 1) = ( 0.4993804 -0.1221248 0.2955561 )
2 B tau( 2) = ( 0.1642459 -0.0857586 0.2955638 )
3 B tau( 3) = ( -0.3356975 0.0260137 0.5652328 )
4 N tau( 4) = ( -0.0006116 0.0002668 0.5910044 )
5 B tau( 5) = ( 0.1642593 0.2957787 0.6767961 )
6 N tau( 6) = ( 0.4993832 0.2957965 0.7132159 )
7 B tau( 7) = ( -0.3357281 0.0257259 0.0257129 )
8 B tau( 8) = ( -0.3357254 0.5654183 0.5649323 )
9 N tau( 9) = ( -0.0006333 0.5911870 0.5906732 )
10 N tau( 10) = ( 0.4993471 0.7132579 0.2950897 )
11 B tau( 11) = ( 0.1642120 0.6768934 0.2951413 )
12 B tau( 12) = ( -0.3357535 0.5651029 0.0254115 )
13 N tau( 13) = ( -0.0006388 -0.0000407 0.0000457 )
14 N tau( 14) = ( -0.0006613 0.5908415 -0.0002828 )
15 N tau( 15) = ( 0.4993523 0.2953286 -0.1226120 )
16 B tau( 16) = ( 0.1642320 0.2953550 -0.0861093 )
number of k points= 3
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0833333 0.0000000 0.0000000), wk = 0.6666667
k( 2) = ( 0.2500000 0.0000000 0.0000000), wk = 0.6666667
k( 3) = ( 0.4166667 0.0000000 0.0000000), wk = 0.6666667
G cutoff = 239.4816 ( 85107 G-vectors) FFT grid: ( 32, 80, 80)
G cutoff = 231.2236 ( 80647 G-vectors) smooth grid: ( 32, 72, 72)
nbndx = 128 nbnd = 32 natomwfc = 64 npwx = 574
nelec = 64.00 nkb = 128 ngl = 4730
Initial potential from superposition of free atoms
Starting wfc are atomic
total cpu time spent up to now is 4.79 secs
Self-consistent Calculation
iteration # 1 ecut= 35.00 ryd beta=0.15
Davidson diagonalization (with overlap)
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 7.02 secs
total energy = -208.10720991 ryd
estimated scf accuracy < 3.25606013 ryd
iteration # 2 ecut= 35.00 ryd beta=0.15
Davidson diagonalization (with overlap)
ethr = 5.09E-03, avg # of iterations = 1.3
total cpu time spent up to now is 8.79 secs
total energy = -208.82465604 ryd
estimated scf accuracy < 1.56463136 ryd
iteration # 3 ecut= 35.00 ryd beta=0.15
Davidson diagonalization (with overlap)
ethr = 2.44E-03, avg # of iterations = 2.3
total cpu time spent up to now is 10.89 secs
total energy = -209.44549531 ryd
estimated scf accuracy < 0.16948246 ryd
iteration # 4 ecut= 35.00 ryd beta=0.15
Davidson diagonalization (with overlap)
ethr = 2.65E-04, avg # of iterations = 2.3
total cpu time spent up to now is 12.98 secs
total energy = -209.47783435 ryd
estimated scf accuracy < 0.10070496 ryd
iteration # 5 ecut= 35.00 ryd beta=0.15
Davidson diagonalization (with overlap)
ethr = 1.57E-04, avg # of iterations = 2.3
total cpu time spent up to now is 15.45 secs
total energy = -209.48609317 ryd
estimated scf accuracy < 0.02032163 ryd
iteration # 6 ecut= 35.00 ryd beta=0.15
Davidson diagonalization (with overlap)
ethr = 3.18E-05, avg # of iterations = 2.7
total cpu time spent up to now is 17.24 secs
total energy = -209.48646142 ryd
estimated scf accuracy < 0.01660795 ryd
iteration # 7 ecut= 35.00 ryd beta=0.15
Davidson diagonalization (with overlap)
ethr = 2.59E-05, avg # of iterations = 2.0
total cpu time spent up to now is 19.01 secs
total energy = -209.49166262 ryd
estimated scf accuracy < 0.00417486 ryd
iteration # 8 ecut= 35.00 ryd beta=0.15
Davidson diagonalization (with overlap)
ethr = 6.52E-06, avg # of iterations = 2.7
total cpu time spent up to now is 21.11 secs
total energy = -209.49352509 ryd
estimated scf accuracy < 0.00117656 ryd
iteration # 9 ecut= 35.00 ryd beta=0.15
Davidson diagonalization (with overlap)
ethr = 1.84E-06, avg # of iterations = 2.3
total cpu time spent up to now is 23.08 secs
total energy = -209.49335203 ryd
estimated scf accuracy < 0.00183403 ryd
iteration # 10 ecut= 35.00 ryd beta=0.15
Davidson diagonalization (with overlap)
ethr = 1.84E-06, avg # of iterations = 2.7
total cpu time spent up to now is 25.19 secs
total energy = -209.49404888 ryd
estimated scf accuracy < 0.00014904 ryd
iteration # 11 ecut= 35.00 ryd beta=0.15
Davidson diagonalization (with overlap)
ethr = 2.33E-07, avg # of iterations = 3.7
total cpu time spent up to now is 27.54 secs
total energy = -209.49413146 ryd
estimated scf accuracy < 0.00000388 ryd
iteration # 12 ecut= 35.00 ryd beta=0.15
Davidson diagonalization (with overlap)
ethr = 6.07E-09, avg # of iterations = 4.3
total cpu time spent up to now is 30.11 secs
total energy = -209.49413365 ryd
estimated scf accuracy < 0.00000433 ryd
total cpu time spent up to now is 32.20 secs
End of self-consistent calculation
! total energy = -209.49413488 ryd
estimated scf accuracy < 0.00000065 ryd
convergence has been achieved
Forces acting on atoms (Ry/au):
atom 1 type 2 force = -0.00001007 0.00016467 -0.00001999
atom 2 type 1 force = -0.00001424 0.00001237 0.00003827
atom 3 type 1 force = -0.00004530 0.00010475 -0.00005932
atom 4 type 2 force = 0.00003382 0.00014103 -0.00018160
atom 5 type 1 force = -0.00003876 0.00003243 -0.00013273
atom 6 type 2 force = -0.00003223 -0.00000721 -0.00017324
atom 7 type 1 force = -0.00004009 0.00007679 0.00013730
atom 8 type 1 force = -0.00000606 -0.00004819 -0.00006458
atom 9 type 2 force = -0.00001970 -0.00014764 -0.00014193
atom 10 type 2 force = 0.00002075 -0.00018103 0.00001522
atom 11 type 1 force = 0.00002795 -0.00008695 -0.00000023
atom 12 type 1 force = 0.00001893 -0.00002804 0.00014747
atom 13 type 2 force = 0.00004076 0.00010451 0.00006335
atom 14 type 2 force = 0.00007473 -0.00016426 0.00006457
atom 15 type 2 force = 0.00000220 -0.00002651 0.00026057
atom 16 type 1 force = -0.00001268 0.00005328 0.00004687
Total force = 0.000647 Total SCF correction = 0.001402
entering subroutine stress ...
total stress (ryd/bohr**3) (kbar) P= -1.94
-0.00001858 0.00000014 -0.00000017 -2.73 0.02 -0.03
0.00000014 -0.00001029 -0.00000002 0.02 -1.51 0.00
-0.00000017 -0.00000002 -0.00001067 -0.03 0.00 -1.57
Parrinello-Rahman Damped Cell-Dynamics Minimization
convergence thresholds: EPSE = 0.10E-03 EPSF = 0.40E-03 EPSP = 0.50E+00
Entering Dynamics; it = 1 time = 0.00000 pico-seconds
new lattice vectors (alat unit) :
0.999999960 0.000000000 0.000000000
0.000000000 2.340276143 0.000000000
-0.000000001 0.000000000 2.340276143
new unit-cell volume = 2883.5666 (a.u.)^3
new positions in cryst coord
N 0.499380448 -0.052183941 0.126291113
B 0.164245854 -0.036644631 0.126294431
B -0.335697516 0.011115641 0.241523960
N -0.000611582 0.000114005 0.252536172
B 0.164259343 0.126386219 0.289194955
N 0.499383204 0.126393838 0.304757172
B -0.335728076 0.010992689 0.010987113
B -0.335725411 0.241603240 0.241395573
N -0.000633330 0.252614195 0.252394656
N 0.499347077 0.304775112 0.126091828
B 0.164211956 0.289236550 0.126113890
B -0.335753463 0.241468487 0.010858335
N -0.000638785 -0.000017395 0.000019527
N -0.000661288 0.252466555 -0.000120820
N 0.499352259 0.126193896 -0.052392090
B 0.164231976 0.126205211 -0.036794508
new positions in cart coord (alat unit)
N 0.499380428 -0.122124831 0.295556079
B 0.164245847 -0.085758556 0.295563844
B -0.335697502 0.026013669 0.565232761
N -0.000611582 0.000266803 0.591004378
B 0.164259337 0.295778652 0.676796053
N 0.499383184 0.295796484 0.713215939
B -0.335728063 0.025725927 0.025712879
B -0.335725397 0.565418298 0.564932301
N -0.000633330 0.591186974 0.590673191
N 0.499347057 0.713257923 0.295089698
B 0.164211950 0.676893397 0.295141328
B -0.335753450 0.565102940 0.025411502
N -0.000638785 -0.000040709 0.000045699
N -0.000661288 0.590841456 -0.000282752
N 0.499352239 0.295328564 -0.122611959
B 0.164231970 0.295355045 -0.086109309
Ekin = 0.00000000 Ryd T = 0.0 K Etot = -209.49413488
NEW-OLD atomic charge density approx. for the potential
NEW K-POINTS
0.0833333 0.0000000 0.0000000 0.6666667
0.2500000 0.0000000 0.0000000 0.6666667
0.4166667 0.0000000 0.0000000 0.6666667
total cpu time spent up to now is 41.82 secs
Self-consistent Calculation
iteration # 1 ecut= 35.00 ryd beta=0.15
Davidson diagonalization (with overlap)
ethr = 1.00E-05, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization (with overlap)
ethr = 9.68E-09, avg # of iterations = 1.0
total cpu time spent up to now is 44.79 secs
End of self-consistent calculation
! total energy = -209.49415398 ryd
estimated scf accuracy < 0.00000068 ryd
convergence has been achieved
Forces acting on atoms (Ry/au):
atom 1 type 2 force = -0.00002733 -0.00001631 0.00000017
atom 2 type 1 force = -0.00004559 0.00001704 0.00002749
atom 3 type 1 force = -0.00004336 0.00011056 -0.00002767
atom 4 type 2 force = -0.00000177 0.00002277 -0.00011466
atom 5 type 1 force = -0.00002565 0.00004549 -0.00012336
atom 6 type 2 force = -0.00000297 -0.00002501 -0.00003472
atom 7 type 1 force = -0.00000558 0.00008407 0.00010816
atom 8 type 1 force = 0.00002779 -0.00005580 -0.00003582
atom 9 type 2 force = -0.00001384 -0.00007975 -0.00010757
atom 10 type 2 force = 0.00000353 -0.00000007 -0.00000444
atom 11 type 1 force = -0.00000348 -0.00009170 0.00000976
atom 12 type 1 force = 0.00002145 -0.00003381 0.00011541
atom 13 type 2 force = 0.00004664 0.00003672 0.00002990
atom 14 type 2 force = 0.00003904 -0.00004607 -0.00000093
atom 15 type 2 force = 0.00003154 -0.00000831 0.00012058
atom 16 type 1 force = -0.00000043 0.00004016 0.00003770
Total force = 0.000380 Total SCF correction = 0.002323
entering subroutine stress ...
total stress (ryd/bohr**3) (kbar) P= -2.11
-0.00001899 0.00000014 -0.00000017 -2.79 0.02 -0.03
0.00000014 -0.00001184 0.00000000 0.02 -1.74 0.00
-0.00000017 0.00000000 -0.00001211 -0.03 0.00 -1.78
Entering Dynamics; it = 2 time = 0.00005 pico-seconds
new lattice vectors (alat unit) :
0.999999859 0.000000001 -0.000000001
0.000000001 2.340276117 0.000000000
-0.000000002 0.000000000 2.340276116
new unit-cell volume = 2883.5663 (a.u.)^3
new positions in cryst coord
N 0.499380447 -0.052183941 0.126291113
B 0.164245853 -0.036644631 0.126294431
B -0.335697516 0.011115641 0.241523960
N -0.000611582 0.000114005 0.252536171
B 0.164259343 0.126386219 0.289194954
N 0.499383204 0.126393838 0.304757172
B -0.335728076 0.010992690 0.010987114
B -0.335725411 0.241603239 0.241395573
N -0.000633330 0.252614194 0.252394655
N 0.499347077 0.304775112 0.126091828
B 0.164211956 0.289236549 0.126113890
B -0.335753462 0.241468487 0.010858336
N -0.000638785 -0.000017395 0.000019527
N -0.000661288 0.252466555 -0.000120820
N 0.499352260 0.126193896 -0.052392089
B 0.164231976 0.126205211 -0.036794508
new positions in cart coord (alat unit)
N 0.499380377 -0.122124830 0.295556075
B 0.164245830 -0.085758555 0.295563841
B -0.335697469 0.026013669 0.565232755
N -0.000611582 0.000266803 0.591004369
B 0.164259319 0.295778650 0.676796043
N 0.499383134 0.295796481 0.713215931
B -0.335728029 0.025725929 0.025712882
B -0.335725363 0.565418291 0.564932295
N -0.000633330 0.591186966 0.590673183
N 0.499347007 0.713257916 0.295089694
B 0.164211933 0.676893389 0.295141325
B -0.335753415 0.565102933 0.025411504
N -0.000638785 -0.000040709 0.000045699
N -0.000661287 0.590841450 -0.000282753
N 0.499352190 0.295328561 -0.122611955
B 0.164231953 0.295355042 -0.086109308
Ekin = 0.00000000 Ryd T = 0.0 K Etot = -209.49415398
NEW-OLD atomic charge density approx. for the potential
I guess there are some hidden problems in the code. Did you have the same problem?
Best wishes,
Sergey
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