[Pw_forum] Convergence during vc-relax
Sergey Lisenkov
proffess at yandex.ru
Sat Oct 16 14:19:51 CEST 2004
Dear PWscf authors,
I am performing variable-cell relaxation of unit cell of my structure. Firstly. I performed atomic relaxation. My calculations were finished without any informations:
...
atom 11 type 1 force = -0.00001671 0.00011974 -0.00001286
atom 12 type 1 force = 0.00000952 0.00008130 -0.00004912
atom 13 type 2 force = 0.00004235 0.00005128 -0.00004270
atom 14 type 2 force = 0.00005058 -0.00004839 -0.00005341
atom 15 type 2 force = 0.00004395 -0.00000478 0.00006488
atom 16 type 1 force = -0.00000257 0.00001235 -0.00008447
Total force = 0.000348 Total SCF correction = 0.001318
entering subroutine stress ...
total stress (ryd/bohr**3) (kbar) P= -2.02
-0.00001869 0.00000015 -0.00000016 -2.75 0.02 -0.02
0.00000015 -0.00001119 -0.00000001 0.02 -1.65 0.00
-0.00000016 -0.00000001 -0.00001138 -0.02 0.00 -1.67
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
Writing file 40bn.save for program phonon
PWSCF : 14h39m CPU time
init_run : 4.90s CPU
electrons : 36045.98s CPU ( 1000 calls, 36.046 s avg)
forces : 3611.79s CPU ( 1000 calls, 3.612 s avg)
stress : 8443.11s CPU ( 1000 calls, 8.443 s avg)
electrons : 36045.98s CPU ( 1000 calls, 36.046 s avg)
c_bands : 21691.54s CPU ( 4007 calls, 5.413 s avg)
sum_band : 6934.47s CPU ( 4007 calls, 1.731 s avg)
v_of_rho : 1456.36s CPU ( 8016 calls, 0.182 s avg)
newd : 2189.58s CPU ( 4009 calls, 0.546 s avg)
mix_rho : 191.46s CPU ( 4007 calls, 0.048 s avg)
c_bands : 21691.54s CPU ( 4007 calls, 5.413 s avg)
init_us_2 : 245.33s CPU ( 30042 calls, 0.008 s avg)
cegterg : 21414.15s CPU ( 12021 calls, 1.781 s avg)
sum_band : 6934.47s CPU ( 4007 calls, 1.731 s avg)
becsum : 4.53s CPU ( 12021 calls, 0.000 s avg)
addusdens : 1508.49s CPU ( 4007 calls, 0.376 s avg)
cegterg : 21414.15s CPU ( 12021 calls, 1.781 s avg)
Where is output geometry, output cell parameters? As I remember, in past versions it was printed during each step, in this version (2.1) no information at all. Does it mean convergence or not? What is criteria of convergence in vc-relax?
Thank you very mcuh,
Best wishes,
Sergey
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